diff --git a/.gitignore b/.gitignore new file mode 100644 index 0000000..efcd272 --- /dev/null +++ b/.gitignore @@ -0,0 +1,179 @@ +# VSCode +.vscode/* +!.vscode/settings.json +!.vscode/tasks.json +!.vscode/launch.json +!.vscode/extensions.json +*.code-workspace +# Local History for Visual Studio Code +.history/ + +# Common credential files +**/credentials.json +**/client_secrets.json +**/client_secret.json +*creds* +*.dat +*password* +*.httr-oauth* + +# Private Node Modules +node_modules/ +creds.js + +# Private Files +*.json +*.csv +*.csv.gz +*.tsv +*.tsv.gz +*.xlsx + + +# Mac/OSX +.DS_Store + + +# Byte-compiled / optimized / DLL files +__pycache__/ +*.py[cod] +*$py.class + +# C extensions +*.so + +# Distribution / packaging +.Python +build/ +develop-eggs/ +dist/ +downloads/ +eggs/ +.eggs/ +lib/ +lib64/ +parts/ +sdist/ +var/ +wheels/ +share/python-wheels/ +*.egg-info/ +.installed.cfg +*.egg +MANIFEST + +# PyInstaller +# Usually these files are written by a python script from a template +# before PyInstaller builds the exe, so as to inject date/other infos into it. +*.manifest +*.spec + +# Installer logs +pip-log.txt +pip-delete-this-directory.txt + +# Unit test / coverage reports +htmlcov/ +.tox/ +.nox/ +.coverage +.coverage.* +.cache +nosetests.xml +coverage.xml +*.cover +*.py,cover +.hypothesis/ +.pytest_cache/ +cover/ + +# Translations +*.mo +*.pot + +# Django stuff: +*.log +local_settings.py +db.sqlite3 +db.sqlite3-journal + +# Flask stuff: +instance/ +.webassets-cache + +# Scrapy stuff: +.scrapy + +# Sphinx documentation +docs/_build/ + +# PyBuilder +.pybuilder/ +target/ + +# Jupyter Notebook +.ipynb_checkpoints + +# IPython +profile_default/ +ipython_config.py + +# pyenv +# For a library or package, you might want to ignore these files since the code is +# intended to run in multiple environments; otherwise, check them in: +# .python-version + +# pipenv +# According to pypa/pipenv#598, it is recommended to include Pipfile.lock in version control. +# However, in case of collaboration, if having platform-specific dependencies or dependencies +# having no cross-platform support, pipenv may install dependencies that don't work, or not +# install all needed dependencies. +#Pipfile.lock + +# PEP 582; used by e.g. github.com/David-OConnor/pyflow +__pypackages__/ + +# Celery stuff +celerybeat-schedule +celerybeat.pid + +# SageMath parsed files +*.sage.py + +# Environments +.env +.venv +env/ +venv/ +ENV/ +env.bak/ +venv.bak/ + +# Spyder project settings +.spyderproject +.spyproject + +# Rope project settings +.ropeproject + +# mkdocs documentation +/site + +# mypy +.mypy_cache/ +.dmypy.json +dmypy.json + +# Pyre type checker +.pyre/ + +# pytype static type analyzer +.pytype/ + +# Cython debug symbols +cython_debug/ + +# clion +cmake-build-*/ +.idea/ +bin/ diff --git a/CMakeLists.txt b/CMakeLists.txt index 49571d8..c0297a9 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -1,42 +1,50 @@ -cmake_minimum_required(VERSION 3.0.0) +cmake_minimum_required(VERSION 3.12.0) project(demo) +if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT) + set(CMAKE_INSTALL_PREFIX ${PROJECT_SOURCE_DIR} CACHE PATH "Installing prefix of the project" FORCE) +endif(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT) + +if (NOT CMAKE_BUILD_TYPE) + message(STATUS "No build type selected, default to Release") + set(CMAKE_BUILD_TYPE "Release") +endif() + set(CMAKE_CXX_STANDARD 11) +find_package(OpenMP REQUIRED) +find_package(Eigen3 REQUIRED) +find_package(fmt REQUIRED) +find_package(PkgConfig REQUIRED) +pkg_check_modules(GSL REQUIRED IMPORTED_TARGET gsl) +pkg_check_modules(CANTERA REQUIRED IMPORTED_TARGET cantera) # Define path to header files and libraries -#set(HOME /opt/scientific) -set(CANTERA_DIR /usr/local) set(IDA_DIR /usr/local) -set(GSL_DIR /usr/local) set(COOLPROP_DIR /opt/CoolProp/shared_library/Linux) -set(FMT_DIR /usr/local) -set(CANTERA_INCLUDES ${CANTERA_DIR}/include) set(IDA_INCLUDES ${IDA_DIR}/include) -set(GSL_INCLUDES ${GSL_DIR}/include/gsl) set(COOLPROP_INCLUDES ${COOLPROP_DIR}/include) -set(FMT_INCLUDES ${FMT_DIR}/include) -set(EIGEN_INCLUDES /opt/eigen-3.4.0) # Search for source files -aux_source_directory(${PROJECT_SOURCE_DIR}/src SRC_LIST) -add_executable(DropletCombustion ${SRC_LIST}) - -# Set the RPATH parameter -set(CMAKE_INSTALL_RPATH "${IDA_DIR}/lib;${CANTERA_DIR}/lib;${GSL_DIR}/lib;${COOLPROP_DIR}/lib;${FMT_DIR}/lib") +file(GLOB SRC ${PROJECT_SOURCE_DIR}/src/*.cpp) +add_executable(DropletCombustion ${SRC}) # Link libraries -target_link_directories(DropletCombustion PRIVATE ${CANTERA_DIR}/lib ${IDA_DIR}/lib ${GSL_DIR}/lib ${COOLPROP_DIR}/64bit ${FMT_DIR}/lib ) +target_link_directories(DropletCombustion PRIVATE ${IDA_DIR}/lib ${COOLPROP_DIR}/64bit) target_link_libraries(DropletCombustion - PRIVATE cantera_shared sundials_nvecopenmp sundials_ida sundials_sunlinsollapackband gsl gslcblas CoolProp fmt) + PRIVATE + PkgConfig::CANTERA + PkgConfig::GSL + fmt::fmt + Eigen3::Eigen + sundials_nvecopenmp sundials_ida sundials_sunlinsollapackband CoolProp) +target_link_libraries(DropletCombustion PRIVATE OpenMP::OpenMP_CXX) # Include directories target_include_directories(DropletCombustion - PRIVATE ${PROJECT_SOURCE_DIR}/include ${CANTERA_INCLUDES} ${IDA_INCLUDES} ${GSL_INCLUDES} ${COOLPROP_INCLUDES} ${FMT_INCLUDES} ${EIGEN_INCLUDES} ) + PRIVATE ${PROJECT_SOURCE_DIR}/include ${IDA_INCLUDES} ${COOLPROP_INCLUDES}) # Set the output path -set(EXECUTABLE_OUTPUT_PATH ${PROJECT_SOURCE_DIR}/bin) - - - +install(TARGETS DropletCombustion + DESTINATION bin) diff --git a/bin/DLTORC_0.5C3_EP b/bin/DLTORC_0.5C3_EP deleted file mode 100755 index f4cb74f..0000000 Binary files a/bin/DLTORC_0.5C3_EP and /dev/null differ diff --git a/bin/DLTORC_2.0C3_EP b/bin/DLTORC_2.0C3_EP deleted file mode 100755 index f0eee82..0000000 Binary files a/bin/DLTORC_2.0C3_EP and /dev/null differ diff --git a/bin/DLTORC_C7_EP b/bin/DLTORC_C7_EP deleted file mode 100755 index 337559f..0000000 Binary files a/bin/DLTORC_C7_EP and /dev/null differ diff --git a/bin/DLTORC_UNIFAC b/bin/DLTORC_UNIFAC deleted file mode 100755 index dc82315..0000000 Binary files a/bin/DLTORC_UNIFAC and /dev/null differ diff --git a/include/UserData.h b/include/UserData.h index 5f21874..83ca3a2 100644 --- a/include/UserData.h +++ b/include/UserData.h @@ -34,7 +34,7 @@ typedef struct UserDataTag{ /* Current version only support single and binary component(s) droplet */ int dropType; /* Droplet species gamma using UNIFAC method */ - std::vector gamma; +// std::vector gamma; /* Droplet species composition, C3H8,n-C7H16,etc.*/ std::vector dropSpec; /*droplet initial species mole fractions*/ @@ -188,6 +188,8 @@ typedef struct UserDataTag{ int nSaves; /*Flag to set write for every regrid:*/ int writeEveryRegrid; + /*Flag to turn on chemistry/reactions*/ + int rxns; /*Solution output file:*/ FILE* output; /*Flag to write the rates (ydot) of solution components into the @@ -264,5 +266,6 @@ void setSaneDefaults(UserData data); void freeUserData(UserData data); #endif -void getGamma(const std::vector& mole,std::vector& gamma) ; +//void getGamma(const double *mole, std::vector& gamma) ; +void getGamma(const double mole[],double gamma[]); diff --git a/include/parse.hpp b/include/parse.hpp index 52363ca..8337979 100644 --- a/include/parse.hpp +++ b/include/parse.hpp @@ -99,7 +99,7 @@ int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const in /* Second argument in the strncpy function is the address !!! */ /* Note: current version of code can only take dropType =0 or 1 */ strncpy(buf1, buf+strlen(keyword)+1, bufLen); - printf("%10s: ",keyword); + printf("%30s: ",keyword); if(*dropType ==0){ getFromString(buf1,&n); dropPara.push_back(n); @@ -142,7 +142,7 @@ inline int parseDropSpec(FILE* input, const char* keyword, const si /* Second argument in the strncpy function is the address !!! */ /* Note: current version of code can only take dropType =0 or 1 */ strncpy(buf1, buf+strlen(keyword)+1, bufLen); - printf("%10s: ",keyword); + printf("%30s: ",keyword); if(*dropType ==0){ /* Convert from char* to string */ //printf("buf1 is %s!\n",buf1) ; diff --git a/include/residue.h b/include/residue.h index bb122d1..80f1b9e 100644 --- a/include/residue.h +++ b/include/residue.h @@ -137,28 +137,38 @@ void getSpecies(UserData data,N_Vector* y,FILE* output); //double getLiquidMaxT(double dropMole[],double pres); double getLiquidDensity(const double temp,const double pres, const std::vector& composition); -double getLiquidDensity(const double temp,const double pres, std::vector& composition,const std::vector& mole); +double getLiquidDensity(const double temp,const double pres, const std::vector& composition,const double mole_[]); double getLiquidCond(const double temp,const double pres, const std::vector& composition); -double getLiquidCond(const double temp,const double pres, std::vector& composition,const std::vector& mole); +double getLiquidCond(const double temp,const double pres, std::vector& composition,const double mole_[]); +double getGasCond(UserData data, double *ydata, size_t gridPoint); double getLiquidCpb(const double temp,const double pres, const std::vector& composition); -double getLiquidCpb(const double temp,const double pres, const std::vector& composition,const std::vector& mole); +double getLiquidCpb(const double temp,const double pres, const std::vector& composition,const double mole_[]); +void getLiquidCp(const double temp, const double pres, const std::vector &composition, double liquidCp[]); -std::vector getLiquidCp(const double temp, const double pres, const std::vector &composition); -double getGasCond(UserData data, double *ydata, size_t gridPoint); -std::vector getLiquidVH(const double pres,const int dropType); -void mass2mole(const std::vector& mass,std::vector& mole, UserData data); +void getLiquidMoleVec(UserData data,double* ydata,int gridPoint,double mole_[]); +void getLiquidVH(const double pres, const int dropType, double vapheat[2]); +//void mass2mole(const double mass_[], double mole_[], UserData data); double getLiquidmassdiff(UserData data, double* ydata, size_t gridPoint,const double temp); -std::vector getLiquidmassvec(UserData data,double* ydata,int gridPoint); -std::vector getLiquidmolevec(UserData data,double* ydata,int gridPoint); + +//void getLiquidmassvec(UserData data,double* ydata,int gridPoint, double mass_[]); +//void getLiquidmolevec(UserData data,double* ydata,int gridPoint, double mole_[]); std::vector components(int dropType); -std::vector getVapPressure(UserData data, double* ydata,int gridPoint,const std::vector mole_); +void getVapPressure(UserData data, double* ydata,int gridPoint,const double mole_[],double vapPres[]); -double dropletmass(UserData data,double* ydata); +double dropletmass(UserData data, double *ydata, const std::vector& composition); void printIddata(UserData data, double* iddata); void printPsidata(UserData data,double* psidata); + +void setLiquidTransport(UserData data, + double *ydata, + int gridPoint, + const std::vector &composition, + double *rho, + double *lambda, + double *YV); diff --git a/input_folder/initDropTwoPhase.py b/input_folder/initDropTwoPhase.py new file mode 100644 index 0000000..0792095 --- /dev/null +++ b/input_folder/initDropTwoPhase.py @@ -0,0 +1,136 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- +""" +Created on Wed Feb 14 14:39:59 2024 + +@author: wangweiye +""" + +import numpy as np +from numpy import power +import cantera as ct +import matplotlib.pyplot as plt +from scipy.interpolate import CubicHermiteSpline + +font = {'family':'times', + 'color':'darkred', + 'weight':'normal', + 'size':16} +def calVaporPressure(T:float) ->float : +# return 1e5*np.power(10,4.6543 - (1435.264/(T - 64.84))) # returns Pa, where T is in K + #P = 1e3*np.exp(16.7 - (4060.0/(T - 37.0))) # returns Pa, where T is in K,FOR WATER + #P = 1e5*np.power(10,4.02832-(1268.636/(T-56.199))) ; #FOR N-HEPTANE + P = 0.00 #NO FUEL @ t0 + return P + +# return 1D numpy array for liquid phase mass fraction +def genLiquidMassFracArr(gas,dropTemp:float,P:float,dropSpec:str) : + gas.TPX = dropTemp,P,dropSpec + massArr_ = gas.Y + # print(gas.Y) + return massArr_ + +# return 1D numpy array for gas phase mass fraction +def genGasMassFracArr(gas,gasTemp:float,P:float,gasSpec:str): + gas.TPX = gasTemp,P,gasSpec + massArr_ = gas.Y + return massArr_ + +# return 1D numpy array for gas phase spatial coordinate and temperature +def genGasTempAndRadiusArr(Rd,L,shift,Wmix,nPts,dropTemp,gasTemp): + dX = L/(nPts-1) + r_ = np.zeros(nPts) + r_[0] = Rd + #DEBUG + #print("r_[0] = %15.6e\n"%(r_[0])) + for ii in range(1, nPts-1): + r_[ii] = r_[ii-1] + dX + r_[nPts-1] = Rd+L + + x = [Rd+shift, Rd+shift+Wmix] ; + y = [dropTemp, gasTemp] ; + m = [0,0] ; + spline = CubicHermiteSpline(x, y, m) + + T_ = np.zeros(nPts) + for i in range(nPts): + if r_[i] < Rd + shift : + T_[i] = dropTemp ; + if r_[i] >= (Rd + shift) and (r_[i] <= Rd + shift + Wmix) : + T_[i] = spline(r_[i]) ; + if r_[i] > (Rd + shift +Wmix) and r_[i] <= (Rd+L) : + T_[i] = gasTemp ; + return r_,T_ + +# return 2D numpy array with size of (nvar*nPts) +def writeGlobalArr(Rd,L,shift,Wmix,dropTemp,gasTemp,P,dropSpec,gasSpec,gas,lnPts,gnPts,fileName): + liquidMassFracArr_ = genLiquidMassFracArr(gas, dropTemp, P, dropSpec) + gasMassFracArr_ = genGasMassFracArr(gas, gasTemp, P, gasSpec) + + # assign spatial coordinate value + rG_,TG_ = genGasTempAndRadiusArr(Rd, L, shift, Wmix, gnPts, dropTemp, gasTemp) + rL_ = np.zeros(lnPts) + dXL = Rd/(lnPts-1) + rL_[0] = 0.0 + for ii in range(1, lnPts-1): + rL_[ii] = rL_[ii-1] + dXL + rL_[lnPts-1] = Rd + #DEBUG + # print("last element of rL_ is :%15.6e"%(rL_[lnPts-1])) + # print("first element of rG_ is :%15.6e"%(rG_[0])) + r_ = np.concatenate((rL_,rG_)) + # assign temperature values + TL_ = np.ones(lnPts)*dropTemp + T_ = np.concatenate((TL_,TG_)) + # assign pressure values + P_ = np.ones(gnPts+lnPts) * P + mdot_ = np.ones(gnPts+lnPts) * 0.0 + + # write global arr to output file + out=open(fileName,"w") + for i in range(lnPts): + out.write("%15.6e\t%15.6e\t"%(r_[i],T_[i])) + for j in range(gas.n_species): + out.write("%15.6e\t"%(liquidMassFracArr_[j])) + out.write("%15.6e\t"%(P_[i])) + out.write("%15.6e\n"%(mdot_[i])) + + for i in range(lnPts,lnPts+gnPts): + out.write("%15.6e\t%15.6e\t"%(r_[i],T_[i])) + for j in range(gas.n_species): + out.write("%15.6e\t"%(gasMassFracArr_[j])) + out.write("%15.6e\t"%(P_[i])) + out.write("%15.6e\n"%(mdot_[i])) + + out.close() + + +# ============================================================================= +# Following block defines the user defined parameters +# ============================================================================= +if __name__ == "__main__" : + fileName = "initialConditionTest.dat" #This script output the initial conditions + #mech='sdMechMergedVer2.cti' + mech='redKaust-C3.xml' #Mechanism name + #mech='chem171.cti' + gas = ct.Solution(mech) + Rd = 200.0e-6 #droplet radius, Unit:[m] + domainLength = Rd*50.0 #domain length, Unit:[m] + shift = Rd * 3.0e0 #shift of mixing region from droplet surface + Wmix = Rd * 5.0e0 #thickness of mixing layer for heptane mass fraction & Temperature distribution, Unit:[m] + gNpts = 5000 #Number of grid points in gas phase + lNpts = 500 #Number of grid points in liquid phase + Tamb = 1400.00 #Temperature of ambient air, Unit : [K] + Pamb = 20.0*ct.one_atm #Pressure of ambient air, Unit :[Pa] + Td = 310.00 #Temperature of droplet surface, Unit: [K] + #RH = 0.0 #relative humidity + dropName = "C3H8:0.20,NC7H16:0.80" #Name of droplet species + # dropName ="NC7H16:1.00" + gasComposition = "O2:0.21,N2:0.79" + + writeGlobalArr(Rd, domainLength, shift, Wmix, Td, Tamb, Pamb, dropName, gasComposition, gas, lNpts, gNpts, fileName) + # writeGlobalArr(Rd, L, shift, Wmix, dropTemp, gasTemp, P, dropSpec, gasSpec, gas, lnPts, gnPts, fileName) + #writeInitCond(Rd, domainLength, shift, Wmix, nGrid, Tamb, Pamb, Td, RH, gas, dropName, oxidizerName, bathName, fileName) + # genTotalMassfracArr(Rd, domainLength, shift, Wmix, nGrid, Tamb, Pamb, Td, RH, gas, dropName, oxidizerName, bathName) + # genTemArr(Rd, domainLength, shift, Wmix, nGrid, Tdrop, Tamb) + # genMolefracArr(Rd, domainLength, shift, Wmix, nGrid, Tamb, Pamb, Td, RH) diff --git a/input_folder/initDropTwoPhase_ver2.py b/input_folder/initDropTwoPhase_ver2.py new file mode 100644 index 0000000..cc9f48e --- /dev/null +++ b/input_folder/initDropTwoPhase_ver2.py @@ -0,0 +1,147 @@ +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- +""" +Created on Mon Mar 25 14:37:01 2024 + +@author: david +""" + +#!/usr/bin/env python3 +# -*- coding: utf-8 -*- +""" +Created on Wed Feb 14 14:39:59 2024 + +@author: wangweiye +""" + +import numpy as np +from numpy import power +import cantera as ct +import matplotlib.pyplot as plt +from scipy.interpolate import CubicHermiteSpline + +font = {'family':'times', + 'color':'darkred', + 'weight':'normal', + 'size':16} +def calVaporPressure(T:float) ->float : +# return 1e5*np.power(10,4.6543 - (1435.264/(T - 64.84))) # returns Pa, where T is in K + #P = 1e3*np.exp(16.7 - (4060.0/(T - 37.0))) # returns Pa, where T is in K,FOR WATER + #P = 1e5*np.power(10,4.02832-(1268.636/(T-56.199))) ; #FOR N-HEPTANE + P = 0.00 #NO FUEL @ t0 + return P + +# return 1D numpy array for liquid phase mass fraction +def genLiquidMassFracArr(gas,dropTemp:float,P:float,dropSpec:str) : + gas.TPX = dropTemp,P,dropSpec + massArr_ = gas.Y + # print(gas.Y) + return massArr_ + +# return 1D numpy array for gas phase mass fraction +def genGasMassFracArr(gas,gasTemp:float,P:float,gasSpec:str): + gas.TPX = gasTemp,P,gasSpec + massArr_ = gas.Y + return massArr_ + +# return 1D numpy array for gas phase spatial coordinate and temperature +def genGasTempAndRadiusArr(Rd,L,shift,Wmix,nPts,dropTemp,gasTemp,deltaT): + dX = L/(nPts-1) + r_ = np.zeros(nPts) + r_[0] = Rd + #DEBUG + #print("r_[0] = %15.6e\n"%(r_[0])) + for ii in range(1, nPts-1): + r_[ii] = r_[ii-1] + dX + r_[nPts-1] = Rd+L + + x = [Rd+shift, Rd+shift+Wmix] ; + y = [dropTemp+deltaT, gasTemp] ; + m = [0,0] ; + spline = CubicHermiteSpline(x, y, m) + + T_ = np.zeros(nPts) + for i in range(nPts): + if r_[i] <= Rd : + T_[i] = dropTemp ; + if r_[i] > Rd and r_[i] < (Rd+shift): + T_[i] = dropTemp + deltaT ; + if r_[i] >= (Rd + shift) and (r_[i] <= Rd + shift + Wmix) : + T_[i] = spline(r_[i]) ; + if r_[i] > (Rd + shift +Wmix) and r_[i] <= (Rd+L) : + T_[i] = gasTemp ; + return r_,T_ + +# return 2D numpy array with size of (nvar*nPts) +def writeGlobalArr(Rd,L,shift,Wmix,dropTemp,gasTemp,deltaT,P,dropSpec,gasSpec,gas,lnPts,gnPts,fileName): + liquidMassFracArr_ = genLiquidMassFracArr(gas, dropTemp, P, dropSpec) + gasMassFracArr_ = genGasMassFracArr(gas, gasTemp, P, gasSpec) + + # assign spatial coordinate value + rG_,TG_ = genGasTempAndRadiusArr(Rd, L, shift, Wmix, gnPts, dropTemp, gasTemp,deltaT) + rL_ = np.zeros(lnPts) + dXL = Rd/(lnPts-1) + rL_[0] = 0.0 + for ii in range(1, lnPts-1): + rL_[ii] = rL_[ii-1] + dXL + rL_[lnPts-1] = Rd + #DEBUG + # print("last element of rL_ is :%15.6e"%(rL_[lnPts-1])) + # print("first element of rG_ is :%15.6e"%(rG_[0])) + r_ = np.concatenate((rL_,rG_)) + # assign temperature values + TL_ = np.ones(lnPts)*dropTemp + T_ = np.concatenate((TL_,TG_)) + # assign pressure values + P_ = np.ones(gnPts+lnPts) * P + mdot_ = np.ones(gnPts+lnPts) * 0.0 + + # write global arr to output file + out=open(fileName,"w") + for i in range(lnPts): + out.write("%15.6e\t%15.6e\t"%(r_[i],T_[i])) + for j in range(gas.n_species): + out.write("%15.6e\t"%(liquidMassFracArr_[j])) + out.write("%15.6e\t"%(P_[i])) + out.write("%15.6e\n"%(mdot_[i])) + + for i in range(lnPts,lnPts+gnPts): + out.write("%15.6e\t%15.6e\t"%(r_[i],T_[i])) + for j in range(gas.n_species): + out.write("%15.6e\t"%(gasMassFracArr_[j])) + out.write("%15.6e\t"%(P_[i])) + out.write("%15.6e\n"%(mdot_[i])) + + out.close() + + +# ============================================================================= +# Following block defines the user defined parameters +# ============================================================================= +if __name__ == "__main__" : + fileName = "initialConditionTest.dat" #This script output the initial conditions + #mech='sdMechMergedVer2.cti' + mech='redKaust-C3.xml' #Mechanism name + #mech='chem171.cti' + gas = ct.Solution(mech) + Rd = 200.0e-6 #droplet radius, Unit:[m] + domainLength = Rd*50.0 #domain length, Unit:[m] + shift = Rd * 3.0e0 #shift of mixing region from droplet surface + Wmix = Rd * 5.0e0 #thickness of mixing layer for heptane mass fraction & Temperature distribution, Unit:[m] + gNpts = 5000 #Number of grid points in gas phase + lNpts = 500 #Number of grid points in liquid phase + Tamb = 1400.00 #Temperature of ambient air, Unit : [K] + Pamb = 20.0*ct.one_atm #Pressure of ambient air, Unit :[Pa] + Td = 310.00 #Temperature of droplet surface, Unit: [K] + deltaT = 20.0 + #RH = 0.0 #relative humidity + #dropName = "NC7H16:0.80,C3H8:0.20" #Name of droplet species + dropName ="NC7H16:1.00" + gasComposition = "O2:0.21,N2:0.79" + + writeGlobalArr(Rd, domainLength, shift, Wmix, Td, Tamb,deltaT, Pamb, dropName, gasComposition, gas, lNpts, gNpts, fileName) + # writeGlobalArr(Rd, L, shift, Wmix, dropTemp, gasTemp, P, dropSpec, gasSpec, gas, lnPts, gnPts, fileName) + #writeInitCond(Rd, domainLength, shift, Wmix, nGrid, Tamb, Pamb, Td, RH, gas, dropName, oxidizerName, bathName, fileName) + # genTotalMassfracArr(Rd, domainLength, shift, Wmix, nGrid, Tamb, Pamb, Td, RH, gas, dropName, oxidizerName, bathName) + # genTemArr(Rd, domainLength, shift, Wmix, nGrid, Tdrop, Tamb) + # genMolefracArr(Rd, domainLength, shift, Wmix, nGrid, Tamb, Pamb, Td, RH) \ No newline at end of file diff --git a/input_folder/redKaust-C3.cti b/input_folder/redKaust-C3.cti new file mode 100644 index 0000000..22f82d3 --- /dev/null +++ b/input_folder/redKaust-C3.cti @@ -0,0 +1,4600 @@ +""" +Reduced gasoline surrogate (toluene/n-heptane/iso-octane/ethanol) chemical kinetic model for compression ignition simulations +S. Mani Sarathy et al. +KAUST, Clean Combustion Research Center, Thuwal, Saudi Arabia +Copyright All Rights Reserved + +Reduced gasoline surrogate (toluene/n-heptane/iso-octane) chemical kinetic model for compression ignition simulations +S. Mani Sarathy et al. +KAUST, Clean Combustion Research Center, Thuwal, Saudi Arabia +Copyright All Rights Reserved +""" + +units(length='cm', time='s', quantity='mol', act_energy='cal/mol') + +ideal_gas(name='gas', + elements="C H N O Ar He Ne", + species="""AR HE H2 H + O2 O H2O OH + H2O2 HO2 CO CO2 + CH4 CH3 CH2 CH + CH3O2 CH3OH CH3O CH2OH + CH2O HCO C2H5 C2H4 + C2H3 C2H2 CH3CO CH2CO + HCCO IC3H7 C3H6 C3H5-A + C4H8-1 NC7H16 NC7H15 NC7H14 + NC7H15OO NC7H14OOH OONC7H14OOH NC7KET + NC5H11CO IC8H18 C8H17 C8H16 + C8H17O2 C8H16OOH C8H16OOH-O2 IC8KET + C6H5CH3 C6H5CH2 C6H5CHO C6H5 + C6H6 C6H5CO C6H5O C5H5 + C4H5-N C2H5OH SC2H4OH CH3CHO + C3H4 C3H3 C3H5 C3H8 + I-C3H7 N-C3H7 C3H6OOH OC3H5OOH + CH2CHO C2H6 N2""", + reactions='all', + transport='Mix', + initial_state=state(temperature=300.0, pressure=OneAtm)) + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name='AR', + atoms='Ar:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.37967491E+00]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 4.37967491E+00])), + transport=gas_transport(geom='atom', + diam=3.33, + well_depth=136.5), + note='G5/97') + +species(name='HE', + atoms='He:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 9.28723974E-01]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, -7.45375000E+02, + 9.28723974E-01])), + transport=gas_transport(geom='atom', + diam=2.576, + well_depth=10.2), + note='G5/97') + +species(name='H2', + atoms='H:2', + thermo=(NASA([200.00, 1000.00], + [ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05, + 2.01572094E-08, -7.37611761E-12, -9.17935173E+02, + 6.83010238E-01]), + NASA([1000.00, 6000.00], + [ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07, + 1.54100414E-11, -6.88804800E-16, -8.13065581E+02, + -1.02432865E+00])), + transport=gas_transport(geom='linear', + diam=2.92, + well_depth=38.0, + polar=0.79, + rot_relax=280.0), + note='TPIS78') + +species(name='H', + atoms='H:1', + thermo=(NASA([200.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, + -4.46682850E-01]), + NASA([1000.00, 6000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54736600E+04, + -4.46682850E-01])), + transport=gas_transport(geom='atom', + diam=2.05, + well_depth=145.0), + note='L6/94') + +species(name='O2', + atoms='O:2', + thermo=(NASA([200.00, 1000.00], + [ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06, + -9.68129509E-09, 3.24372837E-12, -1.06394356E+03, + 3.65767573E+00]), + NASA([1000.00, 6000.00], + [ 3.66096065E+00, 6.56365811E-04, -1.41149627E-07, + 2.05797935E-11, -1.29913436E-15, -1.21597718E+03, + 3.41536279E+00])), + transport=gas_transport(geom='linear', + diam=3.458, + well_depth=107.4, + polar=1.6, + rot_relax=3.8), + note='RUS89') + +species(name='O', + atoms='O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06, + -6.12806624E-09, 2.11265971E-12, 2.91222592E+04, + 2.05193346E+00]), + NASA([1000.00, 6000.00], + [ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09, + 4.95481845E-12, -4.79553694E-16, 2.92260120E+04, + 4.92229457E+00])), + transport=gas_transport(geom='atom', + diam=2.75, + well_depth=80.0), + note='L1/90') + +species(name='H2O', + atoms='H:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.19863520E+00, -2.03640170E-03, 6.52034160E-06, + -5.48792690E-09, 1.77196800E-12, -3.02937260E+04, + -8.49009010E-01]), + NASA([1000.00, 6000.00], + [ 2.67703890E+00, 2.97318160E-03, -7.73768890E-07, + 9.44335140E-11, -4.26899910E-15, -2.98858940E+04, + 6.88255000E+00])), + transport=gas_transport(geom='nonlinear', + diam=2.605, + well_depth=572.4, + dipole=1.844, + rot_relax=4.0), + note='L5/89') + +species(name='OH', + atoms='H:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.99198424E+00, -2.40106655E-03, 4.61664033E-06, + -3.87916306E-09, 1.36319502E-12, 3.36889836E+03, + -1.03998477E-01]), + NASA([1000.00, 6000.00], + [ 2.83853033E+00, 1.10741289E-03, -2.94000209E-07, + 4.20698729E-11, -2.42289890E-15, 3.69780808E+03, + 5.84494652E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note='IU3/03') + +species(name='H2O2', + atoms='H:2 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.31515149E+00, -8.47390622E-04, 1.76404323E-05, + -2.26762944E-08, 9.08950158E-12, -1.77067437E+04, + 3.27373319E+00]), + NASA([1000.00, 6000.00], + [ 4.57977305E+00, 4.05326003E-03, -1.29844730E-06, + 1.98211400E-10, -1.13968792E-14, -1.80071775E+04, + 6.64970694E-01])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=3.8), + note='T8/03') + +species(name='HO2', + atoms='H:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 4.30179807E+00, -4.74912097E-03, 2.11582905E-05, + -2.42763914E-08, 9.29225225E-12, 2.64018485E+02, + 3.71666220E+00]), + NASA([1000.00, 5000.00], + [ 4.17228741E+00, 1.88117627E-03, -3.46277286E-07, + 1.94657549E-11, 1.76256905E-16, 3.10206839E+01, + 2.95767672E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.458, + well_depth=107.4, + rot_relax=1.0), + note='T1/09') + +species(name='CO', + atoms='C:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.57953350E+00, -6.10353690E-04, 1.01681430E-06, + 9.07005860E-10, -9.04424490E-13, -1.43440860E+04, + 3.50840930E+00]), + NASA([1000.00, 6000.00], + [ 3.04848590E+00, 1.35172810E-03, -4.85794050E-07, + 7.88536440E-11, -4.69807460E-15, -1.42661170E+04, + 6.01709770E+00])), + transport=gas_transport(geom='linear', + diam=3.65, + well_depth=98.1, + polar=1.95, + rot_relax=1.8), + note='RUS79') + +species(name='CO2', + atoms='C:1 O:2', + thermo=(NASA([200.00, 1000.00], + [ 2.35681300E+00, 8.98412990E-03, -7.12206320E-06, + 2.45730080E-09, -1.42885480E-13, -4.83719710E+04, + 9.90090350E+00]), + NASA([1000.00, 6000.00], + [ 4.63651110E+00, 2.74145690E-03, -9.95897590E-07, + 1.60386660E-10, -9.16198570E-15, -4.90249040E+04, + -1.93489550E+00])), + transport=gas_transport(geom='linear', + diam=3.763, + well_depth=244.0, + polar=2.65, + rot_relax=2.1), + note='L7/88') + +species(name='CH4', + atoms='C:1 H:4', + thermo=(NASA([200.00, 1000.00], + [ 5.14911468E+00, -1.36622009E-02, 4.91453921E-05, + -4.84246767E-08, 1.66603441E-11, -1.02465983E+04, + -4.63848842E+00]), + NASA([1000.00, 6000.00], + [ 1.65326226E+00, 1.00263099E-02, -3.31661238E-06, + 5.36483138E-10, -3.14696758E-14, -1.00095936E+04, + 9.90506283E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.746, + well_depth=141.4, + polar=2.6, + rot_relax=13.0), + note='G8/99') + +species(name='CH3', + atoms='C:1 H:3', + thermo=(NASA([200.00, 1000.00], + [ 3.65717970E+00, 2.12659790E-03, 5.45838830E-06, + -6.61810030E-09, 2.46570740E-12, 1.64227160E+04, + 1.67353540E+00]), + NASA([1000.00, 6000.00], + [ 2.97812060E+00, 5.79785200E-03, -1.97558000E-06, + 3.07297900E-10, -1.79174160E-14, 1.65095130E+04, + 4.72247990E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note='IU0702') + +species(name='CH2', + atoms='C:1 H:2', + thermo=(NASA([200.00, 1000.00], + [ 3.71757846E+00, 1.27391260E-03, 2.17347251E-06, + -3.48858500E-09, 1.65208866E-12, 4.58723866E+04, + 1.75297945E+00]), + NASA([1000.00, 6000.00], + [ 3.14631886E+00, 3.03671259E-03, -9.96474439E-07, + 1.50483580E-10, -8.57335515E-15, 4.60412605E+04, + 4.72341711E+00])), + transport=gas_transport(geom='linear', + diam=3.8, + well_depth=144.0), + note='IU3/03') + +species(name='CH', + atoms='C:1 H:1', + thermo=(NASA([200.00, 1000.00], + [ 3.48975830E+00, 3.24321600E-04, -1.68997510E-06, + 3.16284200E-09, -1.40618030E-12, 7.06126460E+04, + 2.08428410E+00]), + NASA([1000.00, 6000.00], + [ 2.52093690E+00, 1.76536390E-03, -4.61476600E-07, + 5.92896750E-11, -3.34745010E-15, 7.09467690E+04, + 7.40518290E+00])), + transport=gas_transport(geom='linear', + diam=2.75, + well_depth=80.0), + note='IU3/03') + +species(name='CH3O2', + atoms='C:1 H:3 O:2', + thermo=(NASA([300.00, 1374.00], + [ 1.97339205E+00, 1.53542340E-02, -6.37314891E-06, + 3.19930565E-10, 2.82193915E-13, 2.54278835E+02, + 1.69194215E+01]), + NASA([1374.00, 5000.00], + [ 6.47970487E+00, 7.44401080E-03, -2.52348555E-06, + 3.89577296E-10, -2.25182399E-14, -1.56285441E+03, + -8.19477074E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.626, + well_depth=481.8, + rot_relax=1.0)) + +species(name='CH3OH', + atoms='C:1 H:4 O:1', + thermo=(NASA([200.00, 1000.00], + [ 5.65851051E+00, -1.62983419E-02, 6.91938156E-05, + -7.58372926E-08, 2.80427550E-11, -2.56119736E+04, + -8.97330508E-01]), + NASA([1000.00, 6000.00], + [ 3.52726795E+00, 1.03178783E-02, -3.62892944E-06, + 5.77448016E-10, -3.42182632E-14, -2.60028834E+04, + 5.16758693E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.626, + well_depth=481.8, + rot_relax=1.0), + note='T06/02') + +species(name='CH3O', + atoms='C:1 H:3 O:1', + thermo=(NASA([200.00, 1000.00], + [ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05, + -4.73072089E-08, 1.86588420E-11, 1.29569760E+03, + 6.57240864E+00]), + NASA([1000.00, 6000.00], + [ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06, + 4.38090504E-10, -2.63537098E-14, 3.78111940E+02, + -1.96680028E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0), + note='IU1/03') + +species(name='CH2OH', + atoms='C:1 H:3 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.47834367E+00, -1.35070310E-03, 2.78484980E-05, + -3.64869060E-08, 1.47907450E-11, -3.50072890E+03, + 3.30913500E+00]), + NASA([1000.00, 6000.00], + [ 5.09314370E+00, 5.94761260E-03, -2.06497460E-06, + 3.23008173E-10, -1.88125902E-14, -4.03409640E+03, + -1.84691493E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.69, + well_depth=417.0, + dipole=1.7, + rot_relax=2.0), + note='IU2/03') + +species(name='CH2O', + atoms='C:1 H:2 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.79372312E+00, -9.90833322E-03, 3.73219990E-05, + -3.79285237E-08, 1.31772641E-11, -1.43791953E+04, + 6.02798058E-01]), + NASA([1000.00, 6000.00], + [ 3.16952665E+00, 6.19320560E-03, -2.25056366E-06, + 3.65975660E-10, -2.20149458E-14, -1.45486831E+04, + 6.04207898E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0, + rot_relax=2.0), + note='T5/11') + +species(name='HCO', + atoms='C:1 H:1 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.23754610E+00, -3.32075257E-03, 1.40030264E-05, + -1.34239995E-08, 4.37416208E-12, 3.87241185E+03, + 3.30834869E+00]), + NASA([1000.00, 6000.00], + [ 3.92001542E+00, 2.52279324E-03, -6.71004164E-07, + 1.05615948E-10, -7.43798261E-15, 3.65342928E+03, + 3.58077056E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.59, + well_depth=498.0), + note='T5/03') + +species(name='C2H5', + atoms='C:2 H:5', + thermo=(NASA([300.00, 1387.00], + [ 1.32730217E+00, 1.76656753E-02, -6.14926558E-06, + -3.01143466E-10, 4.38617775E-13, 1.34284028E+04, + 1.71789216E+01]), + NASA([1387.00, 5000.00], + [ 5.88784390E+00, 1.03076793E-02, -3.46844396E-06, + 5.32499257E-10, -3.06512651E-14, 1.15065499E+04, + -8.49651771E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.35, + well_depth=247.5, + rot_relax=1.5), + note='8/4/4THERM') + +species(name='C2H4', + atoms='C:2 H:4', + thermo=(NASA([300.00, 1392.00], + [ 4.81118223E-01, 1.83778060E-02, -9.99633565E-06, + 2.73211039E-09, -3.01837289E-13, 5.44386648E+03, + 1.85867157E+01]), + NASA([1392.00, 5000.00], + [ 5.07061289E+00, 9.11140768E-03, -3.10506692E-06, + 4.80733851E-10, -2.78321396E-14, 3.66391217E+03, + -6.64501414E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.496, + well_depth=238.4, + rot_relax=1.5), + note='8/12/15') + +species(name='C2H3', + atoms='C:2 H:3', + thermo=(NASA([300.00, 1400.00], + [ 1.25545094E+00, 1.57481597E-02, -1.12218328E-05, + 4.50915682E-09, -7.74861577E-13, 3.47435574E+04, + 1.69664043E+01]), + NASA([1400.00, 5000.00], + [ 4.99675415E+00, 6.55838271E-03, -2.20921909E-06, + 3.39300272E-10, -1.95316926E-14, 3.34604382E+04, + -3.01451097E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.721, + well_depth=265.3, + rot_relax=1.0), + note='8/12/15') + +species(name='C2H2', + atoms='C:2 H:2', + thermo=(NASA([200.00, 1000.00], + [ 8.08679682E-01, 2.33615762E-02, -3.55172234E-05, + 2.80152958E-08, -8.50075165E-12, 2.64289808E+04, + 1.39396761E+01]), + NASA([1000.00, 6000.00], + [ 4.65878489E+00, 4.88396667E-03, -1.60828888E-06, + 2.46974544E-10, -1.38605959E-14, 2.57594042E+04, + -3.99838194E+00])), + transport=gas_transport(geom='linear', + diam=3.721, + well_depth=265.3, + rot_relax=2.5), + note='G1/91') + +species(name='CH3CO', + atoms='C:2 H:3 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05, + -3.92475650E-08, 1.52968690E-11, -2.68207380E+03, + 7.86176820E+00]), + NASA([1000.00, 6000.00], + [ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06, + 5.39474560E-10, -3.24523680E-14, -3.64504140E+03, + -1.67575580E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note='IU2/03') + +species(name='CH2CO', + atoms='C:2 H:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 1.81422511E+00, 1.99008590E-02, -2.21416008E-05, + 1.45028521E-08, -3.98877068E-12, -7.05394926E+03, + 1.36079359E+01]), + NASA([1000.00, 5000.00], + [ 5.35869367E+00, 6.95641586E-03, -2.64802637E-06, + 4.65067592E-10, -3.08641820E-14, -7.90294013E+03, + -3.98525731E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0)) + 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1000.00], + [-1.54606737E+00, 4.36553128E-02, -5.61392417E-05, + 4.98421927E-08, -1.84798923E-11, 2.07056233E+03, + 2.99232495E+01]), + NASA([1000.00, 6000.00], + [ 6.59032304E+00, 1.52592866E-02, -5.30369441E-06, + 8.35510888E-10, -4.91215549E-14, -2.47481113E+02, + -1.15748238E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.14, + well_depth=307.8, + rot_relax=1.0), + note='8/12/15') + +species(name='C3H5-A', + atoms='C:3 H:5', + thermo=(NASA([298.00, 1000.00], + [-3.32899442E+00, 5.38423469E-02, -7.65500752E-05, + 6.35512285E-08, -2.14283003E-11, 2.03420628E+04, + 3.68038362E+01]), + NASA([1000.00, 6000.00], + [ 7.37604097E+00, 1.23449782E-02, -4.26463882E-06, + 6.69045835E-10, -3.92202554E-14, 1.77332960E+04, + -1.61758204E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.22, + well_depth=316.0, + rot_relax=1.0), + note='8/12/15') + +species(name='C4H8-1', + atoms='C:4 H:8', + thermo=(NASA([300.00, 1388.00], + [ 1.62599556E-01, 4.01052746E-02, 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transport=gas_transport(geom='nonlinear', + diam=6.009, + well_depth=498.6, + dipole=2.0, + rot_relax=1.0)) + +species(name='IC8H18', + atoms='C:8 H:18', + thermo=(NASA([300.00, 1375.00], + [-2.32010300E+00, 9.94421827E-02, -5.50646625E-05, + 1.24524269E-08, -5.63066800E-13, -3.00098387E+04, + 3.70060008E+01]), + NASA([1375.00, 5000.00], + [ 2.89836767E+01, 3.73559123E-02, -1.29897715E-05, + 2.03973991E-09, -1.19299976E-13, -4.19523072E+04, + -1.34980537E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.414, + well_depth=458.5, + rot_relax=1.0), + note='4/9/16') + +species(name='C8H17', + atoms='C:8 H:17', + thermo=(NASA([300.00, 1375.00], + [-1.98100191E+00, 9.60814588E-02, -5.40979109E-05, + 1.26600048E-08, -6.77574373E-13, -5.68762686E+03, + 3.87993547E+01]), + NASA([1375.00, 5000.00], + [ 2.84356308E+01, 3.52691727E-02, -1.22693107E-05, + 1.92723570E-09, -1.12748013E-13, -1.72341299E+04, + -1.28126198E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.414, + well_depth=458.5, + rot_relax=1.0), + note='4/17/16THERM') + +species(name='C8H16', + atoms='C:8 H:16', + thermo=(NASA([300.00, 1397.00], + [-2.76918691E+00, 9.93990701E-02, -6.83906734E-05, + 2.38396065E-08, -3.31639651E-12, -1.64257106E+04, + 3.88970353E+01]), + NASA([1397.00, 5000.00], + [ 2.56705029E+01, 3.36855956E-02, -1.13266491E-05, + 1.73907170E-09, -1.00139465E-13, -2.62708423E+04, + -1.13924701E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.44, + well_depth=485.6, + dipole=0.3, + rot_relax=1.0), + note='4/24/16THERM') + +species(name='C8H17O2', + atoms='C:8 H:17 O:2', + thermo=(NASA([300.00, 1376.00], + [-2.17657327E-01, 1.04171553E-01, -6.11938687E-05, + 1.56006304E-08, -1.16839582E-12, -2.42259505E+04, + 3.40440351E+01]), + NASA([1376.00, 5000.00], + [ 3.34098292E+01, 3.59420358E-02, -1.26456380E-05, + 2.00101690E-09, -1.17653224E-13, -3.69143682E+04, + -1.50187273E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.506, + well_depth=581.3, + dipole=2.0, + rot_relax=1.0), + note='4/11/16') + +species(name='C8H16OOH', + atoms='C:8 H:17 O:2', + thermo=(NASA([300.00, 1379.00], + [-8.48379668E-01, 1.07744052E-01, -6.71459544E-05, + 1.92996608E-08, -1.95634286E-12, -1.65617081E+04, + 3.94028041E+01]), + NASA([1379.00, 5000.00], + [ 3.34113120E+01, 3.56413407E-02, -1.24753351E-05, + 1.96747508E-09, -1.15417876E-13, -2.92045554E+04, + -1.47330594E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.506, + well_depth=581.3, + dipole=2.0, + rot_relax=1.0), + note='16THERM') + +species(name='C8H16OOH-O2', + atoms='C:8 H:17 O:4', + thermo=(NASA([300.00, 1378.00], + [ 9.74524953E-01, 1.15449803E-01, -7.35282935E-05, + 2.16812646E-08, -2.30117546E-12, -3.43510688E+04, + 3.43956598E+01]), + NASA([1378.00, 5000.00], + [ 3.84821294E+01, 3.60972499E-02, -1.27491745E-05, + 2.02254980E-09, -1.19129555E-13, -4.81559571E+04, + -1.69902551E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.506, + well_depth=581.3, + dipole=2.0, + rot_relax=1.0), + note='16THERM') + +species(name='IC8KET', + atoms='C:8 H:16 O:3', + thermo=(NASA([300.00, 1397.00], + [-1.58674451E-01, 1.11893828E-01, -8.31304602E-05, + 3.24533905E-08, -5.22031842E-12, -5.16412602E+04, + 3.71969282E+01]), + NASA([1397.00, 5000.00], + [ 3.11021857E+01, 3.64590170E-02, -1.24943176E-05, + 1.94223767E-09, -1.12782039E-13, -6.22798780E+04, + -1.29876285E+02])), + transport=gas_transport(geom='nonlinear', + diam=6.506, + well_depth=581.3, + dipole=2.0, + rot_relax=1.0), + note='4/23/16THERM') + +species(name='C6H5CH3', + atoms='C:7 H:8', + thermo=(NASA([200.00, 1000.00], + [-2.43395338E+00, 5.52665386E-02, -1.43012515E-05, + -1.34211403E-08, 6.31647638E-12, 4.43334751E+03, + 3.66431988E+01]), + NASA([1000.00, 6000.00], + [ 1.29400340E+01, 2.66912870E-02, -9.68385050E-06, + 1.57386290E-09, -9.46636010E-14, -6.58670553E+02, + -4.66855420E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.68, + well_depth=495.3, + dipole=0.375, + polar=12.3, + rot_relax=1.0), + note='l6/87') + +species(name='C6H5CH2', + atoms='C:7 H:7', + thermo=(NASA([250.00, 1000.00], + [-5.82826786E+00, 8.66126552E-02, -9.21076288E-05, + 6.01075277E-08, -1.82042779E-11, 2.36090846E+04, + 4.92594176E+01]), + NASA([1000.00, 6000.00], + [ 1.47230520E+01, 2.30342440E-02, -8.48473590E-06, + 1.39169620E-09, -8.42479670E-14, 1.80276246E+04, + -5.58951695E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.68, + well_depth=495.3, + dipole=0.375, + polar=12.3, + rot_relax=1.0), + note='iu3/03') + +species(name='C6H5CHO', + atoms='C:7 H:6 O:1', + thermo=(NASA([300.00, 1386.00], + [-2.60353345E+00, 6.45521810E-02, -4.65225481E-05, + 1.75020923E-08, -2.85902517E-12, -6.09349966E+03, + 3.95197874E+01]), + NASA([1386.00, 5000.00], + [ 1.74024893E+01, 1.89508317E-02, -6.58694307E-06, + 1.03413046E-09, -6.04793155E-14, -1.31347923E+04, + -6.83284224E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.53, + well_depth=622.4, + dipole=3.0, + polar=12.3, + rot_relax=1.0), + note='5/16/90THERM') + +species(name='C6H5', + atoms='C:6 H:5', + thermo=(NASA([200.00, 1000.00], + [-3.07054064E+00, 4.82358178E-02, -2.22615384E-05, + -4.12153284E-09, 4.05326297E-12, 3.98360456E+04, + 3.85390446E+01]), + NASA([1000.00, 6000.00], + [ 1.08444762E+01, 1.73212473E-02, -6.29233249E-06, + 1.02369961E-09, -6.16216828E-14, 3.55919142E+04, + -3.53388751E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.349, + well_depth=412.3, + dipole=0.3, + polar=10.32, + rot_relax=1.0), + note='T04/02') + +species(name='C6H6', + atoms='C:6 H:6', + thermo=(NASA([200.00, 1000.00], + [-3.09552155E+00, 4.89667572E-02, -1.53120946E-05, + -1.12368522E-08, 6.10448405E-12, 8.86981257E+03, + 3.61793947E+01]), + NASA([1000.00, 6000.00], + [ 1.10809576E+01, 2.07176746E-02, -7.52145991E-06, + 1.22320984E-09, -7.36091279E-14, 4.34159966E+03, + -4.00033193E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.349, + well_depth=412.3, + polar=10.32, + rot_relax=1.0), + note='G6/01') + +species(name='C6H5CO', + atoms='C:7 H:5 O:1', + thermo=(NASA([300.00, 1396.00], + [-1.99760308E+00, 6.73502233E-02, -5.83626802E-05, + 2.66387303E-08, -5.06805017E-12, 1.02416800E+04, + 3.48678620E+01]), + NASA([1396.00, 5000.00], + [ 1.79587471E+01, 1.58218495E-02, -5.48154854E-06, + 8.58709339E-10, -5.01435299E-14, 3.79361859E+03, + -7.06233364E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.53, + well_depth=622.4, + dipole=2.0, + polar=12.3, + rot_relax=1.0)) + +species(name='C6H5O', + atoms='C:6 H:5 O:1', + thermo=(NASA([200.00, 1000.00], + [-3.20361501E+00, 6.45073124E-02, -5.45387062E-05, + 2.39900872E-08, -4.94649243E-12, 5.01985886E+03, + 3.87526394E+01]), + NASA([1000.00, 6000.00], + [ 1.37221720E+01, 1.74688771E-02, -6.35504520E-06, + 1.03492308E-09, -6.23410504E-14, 3.14029918E+02, + -4.87892668E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.5, + well_depth=450.0, + dipole=0.7, + polar=10.32, + rot_relax=1.0), + note='T05/02') + +species(name='C5H5', + atoms='C:5 H:5', + thermo=(NASA([298.15, 969.35], + [-3.97555377E+00, 7.41370931E-02, -1.11803328E-04, + 9.04628594E-08, -2.80999678E-11, 3.01769404E+04, + 3.67153605E+01]), + NASA([969.35, 3500.00], + [ 1.33675715E+00, 3.24793912E-02, -1.67587774E-05, + 4.03514137E-09, -3.70739036E-13, 3.00730525E+04, + 1.60315806E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.2, + well_depth=408.0, + dipole=0.419, + polar=8.0, + rot_relax=1.0), + note='TAK0505') + +species(name='C4H5-N', + atoms='C:4 H:5', + thermo=(NASA([300.00, 1000.00], + [-6.57590703E-01, 4.65379868E-02, -5.28574743E-05, + 3.69627358E-08, -1.13120066E-11, 4.15041190E+04, + 2.68753359E+01]), + NASA([1000.00, 3000.00], + [ 9.85019780E+00, 1.07790080E-02, -1.36721250E-06, + -7.72005350E-10, 1.83663140E-13, 3.88469506E+04, + -2.59917181E+01])), + transport=gas_transport(geom='nonlinear', + diam=5.1, + well_depth=329.0, + rot_relax=1.0), + note='H6W/94') + +species(name='C2H5OH', + atoms='C:2 H:6 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.85869570E+00, -3.74017260E-03, 6.95553780E-05, + -8.86547960E-08, 3.51688350E-11, -2.99961320E+04, + 4.80185450E+00]), + NASA([1000.00, 6000.00], + [ 6.56243650E+00, 1.52042220E-02, -5.38967950E-06, + 8.62250110E-10, -5.12897870E-14, -3.15256210E+04, + -9.47302020E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.41, + well_depth=470.6, + rot_relax=1.5), + note='l8/88') + +species(name='SC2H4OH', + atoms='C:2 H:5 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.22283250E+00, 5.12174798E-03, 3.48386522E-05, + -4.91943637E-08, 2.01183723E-11, -8.20503939E+03, + 8.01675700E+00]), + NASA([1000.00, 6000.00], + [ 6.35842302E+00, 1.24356276E-02, -4.33096839E-06, + 6.84530381E-10, -4.03713238E-14, -9.37900432E+03, + -6.05106112E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.41, + well_depth=470.6, + rot_relax=1.5), + note='t10/04') + +species(name='CH3CHO', + atoms='C:2 H:4 O:1', + thermo=(NASA([200.00, 1000.00], + [ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05, + -5.74586110E-08, 2.19311120E-11, -2.15728780E+04, + 4.10301590E+00]), + NASA([1000.00, 6000.00], + [ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06, + 6.83724510E-10, -4.09848630E-14, -2.25931220E+04, + -3.48079170E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note='L8/88') + +species(name='C3H4', + atoms='C:3 H:4', + thermo=(NASA([300.00, 1000.00], + [ 2.61304450E+00, 1.21225750E-02, 1.85398800E-05, + -3.45251490E-08, 1.53350790E-11, 2.15415670E+04, + 1.02261390E+01]), + NASA([1000.00, 5000.00], + [ 6.31687220E+00, 1.11337280E-02, -3.96293780E-06, + 6.35642380E-10, -3.78755400E-14, 2.01174950E+04, + -1.09957660E+01])), + transport=gas_transport(geom='linear', + diam=4.29, + well_depth=324.8, + rot_relax=1.0), + note='000000') + +species(name='C3H3', + atoms='C:3 H:3', + thermo=(NASA([200.00, 1000.00], + [ 1.35110873E+00, 3.27411291E-02, -4.73827407E-05, + 3.76310220E-08, -1.18541128E-11, 4.07679941E+04, + 1.52058598E+01]), + NASA([1000.00, 6000.00], + [ 7.14221719E+00, 7.61902211E-03, -2.67460030E-06, + 4.24914904E-10, -2.51475443E-14, 3.95709594E+04, + -1.25848690E+01])), + transport=gas_transport(geom='linear', + diam=4.29, + well_depth=324.8, + rot_relax=1.0), + note='T7/11') + +species(name='C3H5', + atoms='C:3 H:5', + thermo=(NASA([300.00, 1000.00], + [ 1.36318350E+00, 1.98138210E-02, 1.24970600E-05, + -3.33555550E-08, 1.58465710E-11, 1.92456290E+04, + 1.71732140E+01]), + NASA([1000.00, 3000.00], + [ 6.50078770E+00, 1.43247310E-02, -5.67816320E-06, + 1.10808010E-09, -9.03638870E-14, 1.74824490E+04, + -1.12430500E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.22, + well_depth=316.0, + rot_relax=1.0), + note='PD5/98') + +species(name='C3H8', + atoms='C:3 H:8', + thermo=(NASA([300.00, 1390.00], + [ 2.40878470E-01, 3.39548599E-02, -1.60930874E-05, + 2.83480628E-09, 2.78195172E-14, -1.40362853E+04, + 2.16500800E+01]), + NASA([1390.00, 5000.00], + [ 9.15541310E+00, 1.72574139E-02, -5.85614868E-06, + 9.04190155E-10, -5.22523772E-14, -1.75762439E+04, + -2.77418510E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.81, + well_depth=303.4, + rot_relax=1.0), + note='8/12/15') + +species(name='I-C3H7', + atoms='C:3 H:7', + thermo=(NASA([300.00, 1000.00], + [ 1.44491990E+00, 2.09991120E-02, 7.70362220E-06, + -1.84762530E-08, 7.12829620E-12, 9.42237240E+03, + 2.01163170E+01]), + NASA([1000.00, 5000.00], + [ 6.51927410E+00, 1.72201040E-02, -5.73642170E-06, + 8.41307320E-10, -4.45659130E-14, 7.32271930E+03, + -9.08302150E+00])), + transport=gas_transport(geom='nonlinear', + diam=4.81, + well_depth=303.4, + rot_relax=1.0), + note='000000') + +species(name='N-C3H7', + atoms='C:3 H:7', + thermo=(NASA([300.00, 1000.00], + [ 1.04911730E+00, 2.60089730E-02, 2.35425160E-06, + -1.95951320E-08, 9.37202070E-12, 1.03123460E+04, + 2.11360340E+01]), + NASA([1000.00, 5000.00], + [ 7.70974790E+00, 1.60314850E-02, -5.27202380E-06, + 7.58883520E-10, -3.88627190E-14, 7.97622360E+03, + -1.55152970E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.81, + well_depth=303.4, + rot_relax=1.0), + note='000000') + +species(name='C3H6OOH', + atoms='C:3 H:7 O:2', + thermo=(NASA([300.00, 1000.00], + [ 1.91005011E+00, 4.11666833E-02, -2.51630217E-05, + 7.11856873E-09, -6.98838732E-13, -1.79305093E+03, + 2.34514457E+01]), + NASA([1000.00, 5000.00], + [ 1.46139980E+01, 1.43723015E-02, -4.88635144E-06, + 7.56519620E-10, -4.38364992E-14, -6.46101457E+03, + -4.57478245E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.82, + well_depth=487.9, + rot_relax=1.0), + note='000000') + +species(name='OC3H5OOH', + atoms='C:3 H:6 O:3', + thermo=(NASA([300.00, 1000.00], + [ 7.68933034E-01, 5.46905880E-02, -4.65072405E-05, + 2.03159585E-08, -3.58398999E-12, -3.63238861E+04, + 2.68291637E+01]), + NASA([1000.00, 5000.00], + [ 1.70285271E+01, 1.30716784E-02, -4.59310856E-06, + 7.26135156E-10, -4.26658337E-14, -4.16334217E+04, + -5.92513577E+01])), + transport=gas_transport(geom='nonlinear', + diam=4.82, + well_depth=487.9, + rot_relax=1.0), + note='000000') + +species(name='CH2CHO', + atoms='C:2 H:3 O:1', + thermo=(NASA([200.00, 1000.00], + [ 2.79502600E+00, 1.01099472E-02, 1.61750645E-05, + -3.10303145E-08, 1.39436139E-11, 1.62944975E+02, + 1.23646657E+01]), + NASA([1000.00, 6000.00], + [ 6.53928338E+00, 7.80238629E-03, -2.76413612E-06, + 4.42098906E-10, -2.62954290E-14, -1.18858659E+03, + -8.72091393E+00])), + transport=gas_transport(geom='nonlinear', + diam=3.97, + well_depth=436.0, + rot_relax=2.0), + note='T03/10') + +species(name='C2H6', + atoms='C:2 H:6', + thermo=(NASA([200.00, 1000.00], + [ 4.29142572E+00, -5.50154901E-03, 5.99438458E-05, + -7.08466469E-08, 2.68685836E-11, -1.15222056E+04, + 2.66678994E+00]), + NASA([1000.00, 6000.00], + [ 4.04666411E+00, 1.53538802E-02, -5.47039485E-06, + 8.77826544E-10, -5.23167531E-14, -1.24473499E+04, + -9.68698313E-01])), + transport=gas_transport(geom='nonlinear', + diam=4.35, + well_depth=247.5, + rot_relax=1.5), + note='G8/88') + +species(name='N2', + atoms='N:2', + thermo=(NASA([200.00, 1000.00], + [ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07, + 2.43530612E-09, -1.40881235E-12, -1.04697628E+03, + 2.96747038E+00]), + NASA([1000.00, 6000.00], + [ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07, + 7.86010195E-11, -4.60755204E-15, -9.23948688E+02, + 5.87188762E+00])), + transport=gas_transport(geom='linear', + diam=3.621, + well_depth=97.53, + polar=1.76, + rot_relax=4.0), + note='G8/02') + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- +# ***************************C3 subset reactions******************! + +# Reaction 1 +reaction('C3H4 + O <=> C2H4 + CO', [2.000000e+07, 1.8, 1000.0]) + +# Reaction 2 +reaction('CH3 + C2H2 <=> C3H4 + H', [2.560000e+09, 1.1, 13643.88]) + +# Reaction 3 +reaction('C3H4 + O <=> HCCO + CH3', [7.300000e+12, 0.0, 2250.0]) + +# Reaction 4 +falloff_reaction('C3H3 + H (+ M) <=> C3H4 (+ M)', + kf=[3.000000e+13, 0.0, 0.0], + kf0=[9.000000e+15, 1.0, 0.0], + falloff=Troe(A=0.5, T3=1e+30, T1=1e-30)) + +# Reaction 5 +reaction('C3H3 + HO2 <=> C3H4 + O2', [2.500000e+12, 0.0, 0.0]) + +# Reaction 6 +reaction('C3H4 + OH <=> C3H3 + H2O', [5.300000e+06, 2.0, 2000.0]) + +# Reaction 7 +reaction('C3H3 + O2 <=> CH2CO + HCO', [3.000000e+10, 0.0, 2868.07]) + +# Reaction 8 +falloff_reaction('C3H4 + H (+ M) <=> C3H5 (+ M)', + kf=[4.000000e+13, 0.0, 0.0], + kf0=[3.000000e+24, -2.0, 0.0], + falloff=Troe(A=0.8, T3=1e+30, T1=1e-30)) + +# Reaction 9 +reaction('C3H5 + H <=> C3H4 + H2', [1.800000e+13, 0.0, 0.0]) + +# Reaction 10 +reaction('C3H5 + O2 <=> C3H4 + HO2', [4.990000e+15, -1.4, 22428.06]) + +# Reaction 11 +reaction('C3H5 + CH3 <=> C3H4 + CH4', [3.000000e+12, -0.32, -130.98]) + +# Reaction 12 +falloff_reaction('C2H2 + CH3 (+ M) <=> C3H5 (+ M)', + kf=[6.000000e+08, 0.0, 0.0], + kf0=[2.000000e+09, 1.0, 0.0], + falloff=Troe(A=0.5, T3=1e+30, T1=1e-30)) + +# Reaction 13 +reaction('C3H5 + OH <=> C3H4 + H2O', [6.000000e+12, 0.0, 0.0]) + +# Reaction 14 +reaction('C3H3 + HCO <=> C3H4 + CO', [2.500000e+13, 0.0, 0.0]) + +# Reaction 15 +reaction('C3H3 + HO2 <=> OH + CO + C2H3', [8.000000e+11, 0.0, 0.0]) + +# Reaction 16 +reaction('C3H4 + O2 <=> CH3 + HCO + CO', [4.000000e+14, 0.0, 41826.0]) + +# Reaction 17 +reaction('C3H6 + O <=> C2H5 + HCO', [3.500000e+07, 1.65, -972.75]) + +# Reaction 18 +reaction('C3H6 + OH <=> C3H5 + H2O', [3.100000e+06, 2.0, -298.28]) + +# Reaction 19 +reaction('C3H6 + O <=> CH2CO + CH3 + H', [1.200000e+08, 1.65, 327.44]) + +# Reaction 20 +reaction('C3H6 + H <=> C3H5 + H2', [1.700000e+05, 2.5, 2492.83]) + +# Reaction 21 +falloff_reaction('C3H5 + H (+ M) <=> C3H6 (+ M)', + kf=[2.000000e+14, 0.0, 0.0], + kf0=[1.330000e+60, -12.0, 5967.97], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.02, T3=1097.0, T1=1097.0, T2=6860.0)) + +# Reaction 22 +reaction('C3H5 + HO2 <=> C3H6 + O2', [2.660000e+12, 0.0, 0.0]) + +# Reaction 23 +reaction('C3H5 + HO2 <=> OH + C2H3 + CH2O', [3.000000e+12, 0.0, 0.0]) + +# Reaction 24 +falloff_reaction('C2H3 + CH3 (+ M) <=> C3H6 (+ M)', + kf=[2.500000e+13, 0.0, 0.0], + kf0=[4.270000e+58, -11.94, 9770.55], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.175, T3=1341.0, T1=60000.0, T2=10140.0)) + +# Reaction 25 +reaction('C3H6 + H <=> C2H4 + CH3', [1.600000e+22, -2.39, 11185.47]) + +# Reaction 26 +reaction('CH3 + C2H3 <=> C3H5 + H', [1.500000e+24, -2.83, 18618.55]) + +# Reaction 27 +falloff_reaction('C3H8 (+ M) <=> CH3 + C2H5 (+ M)', + kf=[1.100000e+17, 0.0, 84392.93], + kf0=[7.830000e+18, 0.0, 64978.01], + falloff=Troe(A=0.76, T3=1900.0, T1=38.0)) + +# Reaction 28 +reaction('C3H8 + O2 <=> I-C3H7 + HO2', [4.000000e+13, 0.0, 47500.0]) + +# Reaction 29 +reaction('C3H8 + O2 <=> N-C3H7 + HO2', [4.000000e+13, 0.0, 50932.12]) + +# Reaction 30 +reaction('C3H8 + H <=> I-C3H7 + H2', [1.300000e+06, 2.4, 4471.08]) + +# Reaction 31 +reaction('C3H8 + H <=> N-C3H7 + H2', [1.330000e+06, 2.54, 6761.47]) + +# Reaction 32 +reaction('C3H8 + O <=> I-C3H7 + OH', [4.760000e+04, 2.71, 2107.31]) + +# Reaction 33 +reaction('C3H8 + O <=> N-C3H7 + OH', [1.900000e+05, 2.68, 3718.45]) + +# Reaction 34 +reaction('C3H8 + OH <=> N-C3H7 + H2O', [1.000000e+10, 1.0, 1599.9]) + +# Reaction 35 +reaction('C3H8 + OH <=> I-C3H7 + H2O', [2.000000e+07, -1.6, -99.9]) + +# Reaction 36 +reaction('C3H8 + HO2 <=> I-C3H7 + H2O2', [9.640000e+03, 2.6, 13917.3]) + +# Reaction 37 +reaction('C3H8 + HO2 <=> N-C3H7 + H2O2', [4.760000e+04, 2.55, 16491.4]) + +# Reaction 38 +reaction('I-C3H7 + C3H8 <=> N-C3H7 + C3H8', [8.400000e-03, 4.2, 8675.91]) + +# Reaction 39 +falloff_reaction('C3H6 + H (+ M) <=> I-C3H7 (+ M)', + kf=[1.330000e+13, 0.0, 1560.71], + kf0=[8.700000e+42, -7.5, 4732.31], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=1.0, T3=1000.0, T1=645.4, T2=6844.0)) + +# Reaction 40 +reaction('I-C3H7 + O2 <=> C3H6 + HO2', [1.300000e+11, 0.0, 0.0]) + +# Reaction 41 +falloff_reaction('N-C3H7 (+ M) <=> CH3 + C2H4 (+ M)', + kf=[1.230000e+13, -0.1, 30210.33], + kf0=[5.490000e+49, -10.0, 35778.92], + falloff=Troe(A=-1.17, T3=251.0, T1=1e-15, T2=1185.0)) + +# Reaction 42 +falloff_reaction('H + C3H6 (+ M) <=> N-C3H7 (+ M)', + kf=[1.330000e+13, 0.0, 3260.04], + kf0=[6.260000e+38, -6.66, 7000.48], + efficiencies='AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=1.0, T3=1000.0, T1=1310.0, T2=48100.0)) + +# Reaction 43 +reaction('N-C3H7 + O2 <=> C3H6 + HO2', [3.500000e+16, -1.6, 3500.0]) + +# Reaction 44 +reaction('N-C3H7 + O2 <=> C3H6OOH', [2.000000e+12, 0.0, 0.0]) + +# Reaction 45 +reaction('C3H6OOH <=> C3H6 + HO2', [2.500000e+35, -8.3, 22000.0]) + +# Reaction 46 +reaction('C3H6OOH + O2 <=> OC3H5OOH + OH', [1.500000e+08, 0.0, -7000.0]) + +# Reaction 47 +reaction('OC3H5OOH <=> CH2CHO + CH2O + OH', [1.000000e+15, 0.0, 43000.0]) +# toluene +# C6H5CH2+HO2=>C6H5CHO+H+OH 2.500E+14 0.00 0.0 !test + +# Reaction 48 +reaction('C6H5CH3 + OH <=> C6H5CH2 + H2O', [7.700000e+04, 1.39, -602.0]) +# 1.77E+05 2.39E+00 -6.02E+02 tuned +# C6H5CH3+HO2<=>C6H5CH2+H2O2 0.77E+05 2.39E+00 2.03E+04 +# Test_11 by Yang Li-----------------------------------------------------------------------------------! +# C6H5CH3+O2<=>C6H5CH2+HO2 3.49E+09 2.00E+00 4.0E+04 !tuned +# Test_201 by Yang Li-----------------------------------------------------------------------------------! +# C6H5CH3+O2<=>C6H5CH2+HO2 1E+09 2.00E+00 4.0E+04 + +# Reaction 49 +reaction('C6H5CH3 + O2 <=> C6H5CH2 + HO2', [1.500000e+06, 2.0, 30000.0]) +# Test_201 by Yang Li-----------------------------------------------------------------------------------! +# Test_11 by Yang Li-----------------------------------------------------------------------------------! +# For Stiffness by Yang Li +# C6H5CH2+OH<=>C6H5CHO+H2 2.11E+19 1.00E+00 00E+00 !changed to OH from O + +# Reaction 50 +reaction('C6H5CH2 + OH <=> C6H5CHO + H2', [3.000000e+14, 0.0, 0.0]) +# changed to OH from O +# For Stiffness by Yang Li +# C6H5CH2+HO2<=>C6H5CHO+H2O 2.11E+19 0.00E+00 00E+00 !added + +# Reaction 51 +reaction('C6H5CH2 + HO2 <=> C6H5CHO + H2O', [3.000000e+14, 0.0, 0.0]) +# added + +# Reaction 52 +reaction('C6H5CH2 + O <=> C6H5CHO + H', [2.110000e+15, 0.0, 0.0]) + +# Reaction 53 +reaction('C6H5CH2 + O <=> C6H5 + CH2O', [5.950000e+13, 0.0, 0.0]) +# C6H5CH2+OH<=>C6H5+CH2OH 5.95E+17 0.00E+00 0.00E+00 +# C6H5CH2+HO2<=>C6H5OH+CH2O 5.95E+17 0.00E+00 0.00E+00 + +# Reaction 54 +falloff_reaction('C6H5CH3 (+ M) <=> C6H5CH2 + H (+ M)', + kf=[2.780000e+15, 0.17, 91200.0], + kf0=[1.000000e+98, -22.9, 99900.0], + falloff=Troe(A=0.0655, T3=15.1, T1=10000000000.0, T2=76000000.0)) + +# Reaction 55 +falloff_reaction('C6H5CH3 (+ M) <=> C6H5 + CH3 (+ M)', + kf=[1.950000e+27, -3.16, 107000.0], + kf0=[1.000000e+98, -23.0, 122000.0], + falloff=Troe(A=0.705, T3=10000000000.0, T1=460.0, T2=8210000000.0)) + +# Reaction 56 +reaction('C6H5CH3 + H <=> C6H6 + CH3', [9.490000e+05, 2.0, 944.0]) +# 9.49E+05 2.00E+00 9.44E+02 + +# Reaction 57 +reaction('C6H5CHO + H <=> C6H5CO + H2', [1.310000e+05, 2.58, 1220.0]) +# Test_61 by Yang Li-----------------------------------------------------------------------------------! +# C6H5CHO+OH<=>C6H5CO+H2O 1.35E+13 0 -619 + +# Reaction 58 +reaction('C6H5CHO + OH <=> C6H5CO + H2O', [3.370000e+12, 0.0, -619.0]) +# Test_61 by Yang Li-----------------------------------------------------------------------------------! + +# Reaction 59 +reaction('C6H5 + CO <=> C6H5CO', [1.700000e+12, 0.63, 16900.0]) + +# Reaction 60 +falloff_reaction('C6H5 + H (+ M) <=> C6H6 (+ M)', + kf=[1.000000e+16, 0.0, 0.0], + kf0=[6.600000e+77, -16.3, 7000.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=1.0, T3=0.1, T1=585.0, T2=6110.0)) +# tuned + +# Reaction 61 +reaction('C6H6 + H <=> C6H5 + H2', [2.500000e+14, 0.0, 16000.0]) + +# Reaction 62 +reaction('C6H6 + O <=> C6H5 + OH', [2.000000e+13, 0.0, 14700.0]) + +# Reaction 63 +reaction('C6H6 + OH <=> C6H5 + H2O', [1.200000e+00, 4.1, -301.0]) + +# Reaction 64 +reaction('C6H5 + O2 <=> C6H5O + O', [6.000000e+15, 0.0, 11200.0]) +# tuned + +# Reaction 65 +reaction('C6H5O <=> CO + C5H5', [2.000000e+13, 0.0, 35000.0]) +# tuned + +# Reaction 66 +reaction('C5H5 + O <=> C4H5-N + CO', [3.200000e+13, -0.17, 440.0]) + +# Reaction 67 +pdep_arrhenius('C2H3 + C2H2 <=> C4H5-N', + [(0.0132, 'atm'), 1.100000e+31, -7.14, 5600.0], + [(0.0263, 'atm'), 1.100000e+32, -7.33, 6200.0], + [(0.12, 'atm'), 2.400000e+31, -6.95, 5600.0], + [(1.0, 'atm'), 9.300000e+38, -8.76, 12000.0], + [(10.0, 'atm'), 8.100000e+37, -8.09, 13400.0]) +# nC7 reduced +# Test_43 by Yang Li-----------------------------------------------------------------------------------! +# NC7H16+O2<=>NC7H15+HO2 9.50E+13 0 50424.099 +# REV / 6.000E+11 0 1172.53/ + +# Reaction 68 +reaction('NC7H16 + O2 => NC7H15 + HO2', [9.000000e+13, 0.0, 50424.099]) + +# Reaction 69 +reaction('NC7H15 + HO2 => NC7H16 + O2', [6.000000e+11, 0.0, 1172.53]) +# Test_43 by Yang Li-----------------------------------------------------------------------------------! + +# Reaction 70 +reaction('NC7H16 + OH => NC7H15 + H2O', [1.000000e+14, 0.0, 2906.981]) +# REV / 7.00E+12 0 22824.669/ + +# Reaction 71 +reaction('NC7H16 + HO2 => NC7H15 + H2O2', [6.000000e+12, 0.0, 19534.197]) +# REV / 6.00E+12 0 8800.42/ + +# Reaction 72 +reaction('NC7H15 + O2 => NC7H15OO', [9.000000e+12, 0.0, 0.0]) + +# Reaction 73 +reaction('NC7H15OO => NC7H15 + O2', [1.250000e+15, 0.0, 33510.8]) +# Test_43 by Yang Li-----------------------------------------------------------------------------------! +# NC7H15OO<=>NC7H14OOH 1.56E+12 0 21350.315 !AC 1.2e11 +# !REV / 1.000E+11 0 11000/ + +# Reaction 74 +reaction('NC7H15OO <=> NC7H14OOH', [1.200000e+11, 0.0, 21350.315]) +# REV / 1.000E+11 0 11000/ +# Test_43 by Yang Li-----------------------------------------------------------------------------------! +# Test_43 by Yang Li-----------------------------------------------------------------------------------! +# NC7H14OOH+O2=OONC7H14OOH 8.0E+13 0 0 !AC 10e12 +# REV / 4.44E+10 0 22957.798/ + +# Reaction 75 +reaction('NC7H14OOH + O2 => OONC7H14OOH', [1.000000e+13, 0.0, 0.0]) + +# Reaction 76 +reaction('OONC7H14OOH => NC7H14OOH + O2', [4.440000e+10, 0.0, 22957.798]) +# Test_43 by Yang Li-----------------------------------------------------------------------------------! + +# Reaction 77 +reaction('OONC7H14OOH => NC7KET + OH', [2.000000e+11, 0.0, 18345.971]) +# Test_43 by Yang Li-----------------------------------------------------------------------------------! +# NC7KET=>OH+CH2O+NC5H11CO 3.6E+16 0 3.90E+04 !AC was 0.4e16 + +# Reaction 78 +reaction('NC7KET => OH + CH2O + NC5H11CO', [4.000000e+15, 0.0, 39000.0]) +# Test_43 by Yang Li-----------------------------------------------------------------------------------! + +# Reaction 79 +reaction('NC5H11CO + O2 => IC3H7 + C2H3 + CO + HO2', [3.160000e+13, 0.0, 10000.0]) +# Test_43 by Yang Li-----------------------------------------------------------------------------------! +# NC7H15OO=NC7H14+HO2 1.08E+13 0 2.80E+04 +# !REV / 14.00E+09 0 7.52E+03/ +# !PLOG /20 5.4E+12 0 2.80E+04 / +# !PLOG /40 5.4E+12 0 2.80E+04 / +# Test_160 by Yang Li-----------------------------------------------------------------------------------! +# NC7H15OO=NC7H14+HO2 5.4E+12 0 2.80E+04 +# !REV / 14.00E+09 0 7.52E+03/ +# !PLOG /20 5.4E+12 0 2.80E+04 / +# !PLOG /40 5.4E+12 0 2.80E+04 / + +# Reaction 80 +reaction('NC7H15OO <=> NC7H14 + HO2', [2.800000e+12, 0.0, 28000.0]) +# REV / 14.00E+09 0 7.52E+03/ +# PLOG /20 5.4E+12 0 2.80E+04 / +# PLOG /40 5.4E+12 0 2.80E+04 / +# Test_160 by Yang Li-----------------------------------------------------------------------------------! +# Test_43 by Yang Li-----------------------------------------------------------------------------------! + +# Reaction 81 +reaction('NC7H14 + O2 => C3H6 + C2H5 + CH2O + HCO', [3.160000e+13, 0.0, 10000.0]) +# Test_158 by Yang Li-----------------------------------------------------------------------------------! +# NC7H15=>C3H6+C2H5+C2H4 1.20E+11 0 28728.046 + +# Reaction 82 +reaction('NC7H15 => C3H6 + C2H5 + C2H4', [5.000000e+08, 0.0, 10000.0]) +# Test_158 by Yang Li-----------------------------------------------------------------------------------! +# IC8 reduced + +# Reaction 83 +reaction('IC8H18 + HO2 => C8H17 + H2O2', [5.000000e+13, 0.0, 18740.0]) + +# Reaction 84 +reaction('C8H17 + H2O2 => IC8H18 + HO2', [5.000000e+12, 0.0, 10400.0]) +# 2.5e13 0 18.74e3 !AC 3e13 + +# Reaction 85 +reaction('IC8H18 + O2 => C8H17 + HO2', [1.000000e+14, 0.0, 50271.0]) + +# Reaction 86 +reaction('C8H17 + HO2 => IC8H18 + O2', [2.000000e+12, 0.0, 1475.0]) + +# Reaction 87 +reaction('IC8H18 + OH => C8H17 + H2O', [1.460000e+08, 2.03, 0.0]) + +# Reaction 88 +reaction('C8H17 + H2O => IC8H18 + OH', [5.000000e+15, 0.0, 25650.0]) +# AC was 16.26e6 +# Test_105 by Yang Li-----------------------------------------------------------------------------------!Based on 95 +# C8H17=>IC3H7+C3H6+C2H4 1E+18 -1.27 29700.0 + +# Reaction 89 +reaction('C8H17 => IC3H7 + C3H6 + C2H4', [3.000000e+13, -1.27, 10000.0]) +# Test_105 by Yang Li-----------------------------------------------------------------------------------! + +# Reaction 90 +reaction('C8H17 + O2 => C8H17O2', [2.500000e+12, 0.0, 465.0]) + +# Reaction 91 +reaction('C8H17O2 => C8H17 + O2', [2.500000e+15, 0.0, 31300.0]) +# For Stiffness by Yang Li +# C8H17O2<=>C8H16OOH 2.86E+11 1.23 2.2E+04 + +# Reaction 92 +reaction('C8H17O2 => C8H16OOH', [2.860000e+10, 1.23, 22000.0]) + +# Reaction 93 +reaction('C8H16OOH => C8H17O2', [1.372338e+08, 1.2849540893983, 6835.5605796388]) +# Test_3 by Yang Li-----------------------------------------------------------------------------------! +# C8H17O2<=>C8H16+HO2 2.9E+14 0.00 2.8056E+04 +# PLOG /10 5.69e+14 0 2.6056e+04 / !AC 0.80e14 +# PLOG /20 2.09e+14 0 2.6056e+04 / !AC 2.0e14 +# PLOG /40 2.92e+14 0 2.6056e+04 / !AC 3.5e14 +# PLOG /100 4.44e+14 0 2.6056e+04 / !AC 8.0e14 + +# Reaction 94 +pdep_arrhenius('C8H17O2 <=> C8H16 + HO2', + [(10.0, 'atm'), 2.000000e+14, 0.0, 26056.0], + [(20.0, 'atm'), 2.500000e+14, 0.0, 26056.0], + [(40.0, 'atm'), 3.500000e+14, 0.0, 26056.0]) +# Test_3 by Yang Li-----------------------------------------------------------------------------------! +# For Stiffness by Yang Li +# C8H16OOH+O2<=>C8H16OOH-O2 8.00E+14 0 0 +# REV/7.14E+14 0 3.39E+04/ + +# Reaction 95 +reaction('C8H16OOH + O2 => C8H16OOH-O2', [3.000000e+14, 0.0, 0.0]) + +# Reaction 96 +reaction('C8H16OOH-O2 => C8H16OOH + O2', [2.000000e+15, 0.0, 33900.0]) + +# Reaction 97 +reaction('C8H16OOH-O2 <=> IC8KET + OH', [2.530000e+12, 0.0, 26000.0]) +# AC 2.53E12 + +# Reaction 98 +reaction('C8H16 + O2 => IC3H7 + CH4 + C2H2 + CH2O + HCO', [3.160000e+13, 0.0, 10000.0]) + +# Reaction 99 +reaction('IC8KET => CH2O + CH3 + OH + C4H8-1 + CH2CO', [1.000000e+16, 0.0, 41600.0]) +# !!!start of Aramco 2.0 + +# Reaction 100 +three_body_reaction('H2 + M <=> H + H + M', [4.577000e+19, -1.4, 104400.0], + efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0') +# \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! + +# Reaction 101 +reaction('H2 + O <=> H + OH', [5.080000e+04, 2.67, 6292.0]) +# \AUTHOR: AK !\REF:SUTHERLAND ET AL., 21ST SYMPOSIUM, P. 929 (1986) ! + +# Reaction 102 +reaction('H2 + OH <=> H + H2O', [4.380000e+13, 0.0, 6990.0]) +# \AUTHOR: AK !\REF:LAM ET AL. SUBMITTED IJCK !\COMMENT + +# Reaction 103 +three_body_reaction('O + O + M <=> O2 + M', [6.165000e+15, -0.5, 0.0], + efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0') +# \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! + +# Reaction 104 +reaction('O2 + H <=> O + OH', [1.040000e+14, 0.0, 15286.0]) +# \AUTHOR: AK !\REF: HONG ET AL. PROC. OF THE COMB. INST. 33 (2011) 309?16 ! + +# Reaction 105 +three_body_reaction('H + OH + M <=> H2O + M', [3.500000e+22, -2.0, 0.0], + efficiencies='CH4:2.0 H2:0.73 H2O:3.65') +# \AUTHOR: AK !\REF: LI IJCK 36: 566?75, 2004 ! + +# Reaction 106 +reaction('O + H2O <=> OH + OH', [6.700000e+07, 1.704, 14986.8]) +# \AUTHOR: AK !\REF: SUTHERLAND ET AL., 23RD SYMPOSIUM, P. 51 (1990) ! + +# Reaction 107 +three_body_reaction('O + H + M <=> OH + M', [4.714000e+18, -1.0, 0.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.5 H2O:12.0') +# \AUTHOR: AK !\REF: TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \DEACTIVATION +# ______________________________________________________________________________ + +# Reaction 108 +falloff_reaction('H2O2 (+ M) <=> OH + OH (+ M)', + kf=[2.000000e+12, 0.9, 48749.0], + kf0=[2.490000e+24, -2.3, 48749.0], + efficiencies='CO:2.8 CO2:1.6 H2:3.7 H2O:7.65 H2O2:7.7 O2:1.2', + falloff=Troe(A=0.43, T3=1e-30, T1=1e+30)) +# \AUTHOR: AK !\REF: TROE, COMBUST. FLAME, 158:594-601 (2011)! + +# Reaction 109 +reaction('H2O2 + H <=> H2O + OH', [2.410000e+13, 0.0, 3970.0]) +# \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! + +# Reaction 110 +reaction('H2O2 + H <=> H2 + HO2', [2.150000e+10, 1.0, 6000.0]) +# \AUTHOR: AK !\REF: ELLINGSON J. PHYS. CHEM. (2007) 111, (51), 13554-13566 ! + +# Reaction 111 +reaction('H2O2 + O <=> OH + HO2', [9.550000e+06, 2.0, 3970.0]) +# \AUTHOR: AK !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! + +# Reaction 112 +reaction('H2O2 + OH <=> H2O + HO2', [1.740000e+12, 0.0, 318.0], + options='duplicate') +# \AUTHOR: AK !\REF: HONG ET AL. J. PHYS. CHEM. A 114 (2010) 5718-5727 ! + +# Reaction 113 +reaction('H2O2 + OH <=> H2O + HO2', [7.590000e+13, 0.0, 7269.0], + options='duplicate') + +# Reaction 114 +reaction('HO2 + H <=> OH + OH', [7.079000e+13, 0.0, 295.0]) +# \AUTHOR: KPS !\REF: NOT A CLUE WHAT REFERENCE IS HERE AS MECHANISM IS A MESS ! + +# Reaction 115 +reaction('HO2 + H <=> H2 + O2', [1.140200e+10, 1.0827, 553.78]) +# \AUTHOR: AK !\REF:MICHAEL SUTHERLAND 2000 ! + +# Reaction 116 +reaction('HO2 + O <=> OH + O2', [3.250000e+13, 0.0, 0.0]) +# \AUTHOR: AK !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) + +# Reaction 117 +reaction('OH + HO2 <=> H2O + O2', [7.000000e+12, 0.0, -1092.96], + options='duplicate') +# \AUTHOR: ?? !\REF: hong pci 2013 1015C ! + +# Reaction 118 +reaction('OH + HO2 <=> H2O + O2', [4.500000e+14, 0.0, 10929.6], + options='duplicate') + +# Reaction 119 +reaction('HO2 + HO2 <=> H2O2 + O2', [1.000000e+14, 0.0, 11040.8832], + options='duplicate') +# \AUTHOR: AK !\REF: hong pci 2013, kapel 2002 ! + +# Reaction 120 +reaction('HO2 + HO2 <=> H2O2 + O2', [1.900000e+11, 0.0, -1408.9248], + options='duplicate') +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 121 +falloff_reaction('H + O2 (+ M) <=> HO2 (+ M)', + kf=[4.650000e+12, 0.44, 0.0], + kf0=[1.737000e+19, -1.23, 0.0], + efficiencies='CH4:2.0 CO:1.9 CO2:3.8 H2:1.3 H2O:10.0', + falloff=Troe(A=0.67, T3=1e-30, T1=1e+30, T2=1e+30)) +# \AUTHOR: AK !\REF:FERNANDES PCCP 2008 !COMMENT: Efficiencis of AR and HE derived from seperated reactions, otherwise lead to error in flame extinction simulation +# H+O2(+AR)<=>HO2(+AR) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: BATES ET AL. PCCP 3 (2001) 2337-2342 ! +# LOW/ 6.810E+018 -1.200 0.0/ +# TROE/ 7.000E-001 1.000E-030 1.000E+030 1.000E+030/ +# H+O2(+HE)<=>HO2(+HE) 4.650E+012 0.440 0.0 !\AUTHOR: AK !\REF: ?? NOT WELL DEFINED IN MECHANISM?! ! +# LOW/ 9.192E+018 -1.200 0.0/ +# TROE/ 5.900E-001 1.000E-030 1.000E+030 1.000E+030/ + +# Reaction 122 +falloff_reaction('CO + O (+ M) <=> CO2 (+ M)', + kf=[1.362000e+10, 0.0, 2384.0], + kf0=[1.173000e+24, -2.79, 4191.0], + efficiencies='CO:1.75 CO2:3.6 H2:2.0 H2O:12.0') +# \AUTHOR: ?? !\REF: MEULLER 99 * 0.76 +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ + +# Reaction 123 +reaction('CO + OH <=> CO2 + H', [7.015000e+04, 2.053, -355.7], + options='duplicate') +# \AUTHOR: ?? !\REF: JOSHI AND WANG IJCK (2006), 38, (1), 57-73. ! + +# Reaction 124 +reaction('CO + OH <=> CO2 + H', [5.757000e+12, -0.664, 331.8], + options='duplicate') +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA +# ______________________________________________________________________________ + +# Reaction 125 +reaction('CO + HO2 <=> CO2 + OH', [1.570000e+05, 2.18, 17940.0]) +# \AUTHOR: ?? !\REF: YOU ET AL. J. PHYS. CHEM. A 2007, 111, 4031-4042 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 \A \N \EA +# ______________________________________________________________________________ + +# Reaction 126 +reaction('CO + O2 <=> CO2 + O', [1.119000e+12, 0.0, 47700.0]) +# \AUTHOR: ?? !\REF: 86TSA/ HAM * 0.44 ! +# ============================================================================== +# \SUBSPECIES: \CO2 +# ============================================================================== +# _____________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADIDTION\H +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \CO2 +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \HOCO +# ============================================================================== + +# Reaction 127 +falloff_reaction('CH3 + H (+ M) <=> CH4 (+ M)', + kf=[1.270000e+16, -0.63, 383.0], + kf0=[2.477000e+33, -4.76, 2440.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.783, T3=74.0, T1=2941.0, T2=6964.0)) +# \AUTHOR: ?? !\REF: GRI MECHANISM !1.270E+016 -0.630 383.0 +# 2.477E+033 -4.760 2440.0 +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 128 +reaction('CH4 + H <=> CH3 + H2', [6.140000e+05, 2.5, 9587.0]) +# \AUTHOR: !\REF: BAULCH, D.L.; ET AL.,J. PHYS. CHEM. REF. DATA (2005) ! + +# Reaction 129 +reaction('CH4 + O <=> CH3 + OH', [1.020000e+09, 1.5, 8600.0]) +# \AUTHOR: !\REF: !REF:GRI 3.0 ! + +# Reaction 130 +reaction('CH4 + OH <=> CH3 + H2O', [5.830000e+04, 2.6, 2190.0]) +# \AUTHOR: !\REF: CURRAN ESTIMATE, FIT TO NIST DATABASE ! + +# Reaction 131 +reaction('CH4 + HO2 <=> CH3 + H2O2', [1.130000e+01, 3.74, 21010.0]) +# \AUTHOR: !\REF: J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. ! +# DC CH4+CH3O2<=>CH3+CH3O2H 9.600E-001 3.770 17810.0 !\AUTHOR: !\REF: NEW FIT FROM HJC ! + +# Reaction 132 +reaction('CH3 + HO2 <=> CH4 + O2', [1.160000e+05, 2.23, -3022.0]) +# \AUTHOR: !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279?86 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\CH2 \A \N \EA +# ______________________________________________________________________________ + +# Reaction 133 +reaction('CH4 + CH2 <=> CH3 + CH3', [2.460000e+06, 2.0, 8270.0]) +# \AUTHOR: !\REF: GRI 3.0 ! +# ============================================================================== +# \SUBSPECIES: \CH2(S) +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \DEACTIVATION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \CH2(S) +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \CH2 +# ============================================================================== + +# Reaction 134 +falloff_reaction('CH2 + H (+ M) <=> CH3 (+ M)', + kf=[2.500000e+16, -0.8, 0.0], + kf0=[3.200000e+27, -3.14, 1230.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.68, T3=78.0, T1=1995.0, T2=5590.0)) +# \AUTHOR: !\REF: LASKIN ET AL. IJCK 32 589-614 2000 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA +# ______________________________________________________________________________ + +# Reaction 135 +reaction('CH2 + O2 <=> HCO + OH', [1.060000e+13, 0.0, 1500.0]) +# \AUTHOR: !\REF: GRI 3.0 ! + +# Reaction 136 +reaction('CH2 + O2 => CO2 + H + H', [2.640000e+12, 0.0, 1500.0]) +# \AUTHOR: !\REF: GRI 3.0 ! + +# Reaction 137 +reaction('CH2 + O => CO + H + H', [5.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF: GRI 3.0 ! + +# Reaction 138 +reaction('CH2 + H <=> CH + H2', [3.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) ! + +# Reaction 139 +reaction('CH2 + OH <=> CH + H2O', [1.130000e+07, 2.0, 3000.0]) +# \AUTHOR: !\REF: GRI 3.0 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA +# ______________________________________________________________________________ + +# Reaction 140 +reaction('CH + O2 <=> HCO + O', [3.300000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF: GRI 3.0 ! + +# Reaction 141 +reaction('CH + O <=> CO + H', [5.700000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF: MESSING ET AL.,J. CHEM. PHYS. 74, 3874 (1981) ! + +# Reaction 142 +reaction('CH + OH <=> HCO + H', [3.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF: GLARBORG, MILLER, AND KEE, WESTERN STATES SECTION, SAN ANTONIO (1985) ! + +# Reaction 143 +reaction('CH + H2O <=> H + CH2O', [1.774000e+16, -1.22, 23.8]) +# \AUTHOR: !\REF:BERGEAT ET AL., CHEM. PHYS. LETT. 480, 21 (2009) ! + +# Reaction 144 +reaction('CH + CO2 <=> HCO + CO', [1.700000e+12, 0.0, 685.0]) +# \AUTHOR: !\REF: BERMAN, FLEMING, HARVEY AND LIN, 19TH SYMP. COMB. P. 73, 1982 ! + +# Reaction 145 +falloff_reaction('CH3 + O2 (+ M) <=> CH3O2 (+ M)', + kf=[7.812000e+09, 0.9, 0.0], + kf0=[6.850000e+24, -3.0, 0.0], + falloff=Troe(A=0.6, T3=1000.0, T1=70.0, T2=1700.0)) +# \AUTHOR: ?? !\REF: R.X. FERNANDES ET AL.,J PHYS. CHEM. A, (2006) 110:4442-4449. ! + +# Reaction 146 +reaction('CH3 + O2 <=> CH3O + O', [7.546000e+12, 0.0, 28320.0]) +# \AUTHOR: ?? !\REF:N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) ! + +# Reaction 147 +reaction('CH3 + O2 <=> CH2O + OH', [2.641000e+00, 3.283, 8105.0]) +# \AUTHOR: ?? !\REF: PERSONAL COMMUNICATION, STEVE KLIPPENSTEIN ! + +# Reaction 148 +reaction('CH3 + O <=> CH2O + H', [5.540000e+13, 0.05, -136.0]) +# \AUTHOR: !\REF:HARDING AND KLIPPENSTEIN 2B04, 30TH SYMP 2004. ! + +# Reaction 149 +pdep_arrhenius('CH3 + OH <=> CH2O + H2', + [(0.01, 'atm'), 3.502000e+05, 1.441, -3244.0], + [(0.1, 'atm'), 8.854000e+05, 1.327, -2975.0], + [(1.0, 'atm'), 1.650000e+07, 0.973, -2010.0], + [(10.0, 'atm'), 5.374000e+09, 0.287, 280.0], + [(100.0, 'atm'), 9.494000e+18, -2.199, 9769.0]) +# \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! + +# Reaction 150 +pdep_arrhenius('CH3 + OH <=> CH2OH + H', + [(0.01, 'atm'), 1.621000e+10, 0.965, 3214.0], + [(0.1, 'atm'), 1.807000e+10, 0.95, 3247.0], + [(1.0, 'atm'), 4.686000e+10, 0.833, 3566.0], + [(10.0, 'atm'), 1.525000e+13, 0.134, 5641.0], + [(100.0, 'atm'), 3.590000e+14, -0.186, 8601.0]) +# \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! + +# Reaction 151 +pdep_arrhenius('CH3 + OH <=> H + CH3O', + [(0.01, 'atm'), 1.186000e+09, 1.016, 11940.0], + [(0.1, 'atm'), 1.188000e+09, 1.016, 11940.0], + [(1.0, 'atm'), 1.230000e+09, 1.011, 11950.0], + [(10.0, 'atm'), 1.798000e+09, 0.965, 12060.0], + [(100.0, 'atm'), 5.242000e+10, 0.551, 13070.0]) +# \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! + +# Reaction 152 +reaction('CH3 + OH <=> CH2 + H2O', [4.293000e+04, 2.568, 3997.8]) +# \AUTHOR: ?? !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+HO2 \A \N \EA +# ______________________________________________________________________________ + +# Reaction 153 +reaction('CH3 + HO2 <=> CH3O + OH', [1.000000e+12, 0.269, -687.5]) +# \AUTHOR: ?? !\REF: JASPER/ KLIPPENSTEIN PROC COMBUST INST 32 (2009) 279?86 ! +# ============================================================================== +# \ENDSUBSPECIES: \CH3 +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \CH3O2 +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_RECOMBINATIONS \A \N \EA +# ______________________________________________________________________________ + +# Reaction 154 +reaction('CH3O2 + O <=> CH3O + O2', [3.600000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! + +# Reaction 155 +reaction('CH3O2 + H <=> CH3O + OH', [9.600000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! + +# Reaction 156 +reaction('CH3O2 + OH <=> CH3OH + O2', [6.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! +# DC CH3O2+HO2<=>CH3O2H+O2 2.470E+011 0.000 -1570.0 !\AUTHOR: !\REF:LIGHTFOOT,P.D. ETAL., ATMOS. ENVIRON. PART A: 26, 1805-1961 (1992) ! +# DC CH3O2+H2O2<=>CH3O2H+HO2 2.410E+012 0.000 9936.0 !\AUTHOR: !\REF:!REF:Tsang, W., J. Phys. Chem. Ref. Data 15, 1087 (1986) ! + +# Reaction 157 +reaction('CH3O2 + CH3 <=> CH3O + CH3O', [5.080000e+12, 0.0, -1411.0]) +# \AUTHOR: !\REF:KEIFFER, M. ET AL.,J. CHEM. SOC. FARADAY TRANS. 2: 84, 505 (1988) ! + +# Reaction 158 +reaction('CH3O2 + CH3O2 => CH2O + CH3OH + O2', [3.110000e+14, -1.61, -1051.0]) +# \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! + +# Reaction 159 +reaction('CH3O2 + CH3O2 => O2 + CH3O + CH3O', [1.400000e+16, -1.61, 1860.0]) +# \AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# DC H2+CH3O2<=>H+CH3O2H 1.500E+014 0.000 26030.0 !\AUTHOR: !\REF:TSANG & HAMPSON, METHANE, J. PHYS. CHEM. REF. DATA, VOL 15, 1986 ! +# DC CH3O2H<=>CH3O+OH 6.310E+014 0.000 42300.0 !\AUTHOR: !\REF:LIGHTFOOT ET AL. J. CHEM. SOC. FARA TRANS. 1991, 87(19), 3213--3220. ! +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ + +# Reaction 160 +falloff_reaction('CH3OH (+ M) <=> CH3 + OH (+ M)', + kf=[2.084000e+18, -0.615, 92540.6], + kf0=[1.500000e+43, -6.995, 97992.2], + falloff=Troe(A=-0.4748, T3=35580.0, T1=1116.0, T2=9023.0)) +# \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! + +# Reaction 161 +falloff_reaction('CH3OH (+ M) <=> CH2OH + H (+ M)', + kf=[7.896000e-03, 5.038, 84467.4], + kf0=[3.390000e+42, -7.244, 105230.3], + falloff=Troe(A=-73.91, T3=37050.0, T1=41500.0, T2=5220.0)) +# \AUTHOR: !\REF:FROM JASPER/ KLIPP,J.PHYS.CHEM A 111,19,3932-3950 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTIONS \A \N \EA +# ______________________________________________________________________________ + +# Reaction 162 +reaction('CH3OH + H <=> CH3O + H2', [1.990000e+05, 2.56, 10300.0]) +# \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) ! + +# Reaction 163 +reaction('CH3OH + H <=> CH2OH + H2', [3.070000e+05, 2.55, 5440.0]) +# \AUTHOR: !\REF:J. CHEM. PHYS. 134, 094302 (2011) ! + +# Reaction 164 +reaction('CH3OH + O <=> CH3O + OH', [3.880000e+04, 2.5, 3080.0]) +# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)! + +# Reaction 165 +reaction('CH3OH + O <=> CH2OH + OH', [3.880000e+05, 2.5, 3080.0]) +# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! + +# Reaction 166 +reaction('CH3OH + OH <=> CH3O + H2O', [1.500000e+02, 3.03, -763.0]) +# \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 ! + +# Reaction 167 +reaction('CH3OH + OH <=> CH2OH + H2O', [3.080000e+04, 2.65, -806.7]) +# \AUTHOR: !\REF:XU ET AL. PROC 31 2007 159-166 ! +# CH3OH+O2<=>CH2OH+HO2 2.050E+013 0.000 44900.0 !\AUTHOR: !\REF:WALKER, R. W., REACTION KINETICS, VOL. 1, S. P. R. CHEMICAL SOCIETY, 1975 ! + +# Reaction 168 +reaction('CH3OH + O2 <=> CH3O + HO2', [3.580000e+04, 2.27, 42764.5]) +# \AUTHOR: !\REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 + +# Reaction 169 +reaction('CH3OH + O2 <=> CH2OH + HO2', [3.580000e+05, 2.27, 42764.5]) +# \AUTHOR: !REF:S. J. Klippenstein, L. B. Harding, M. J. Davis, A. S. Tomlin, R. T. Skodje, PCI, 33 (2011) 351-357 ! +# CH3OH+HO2<=>CH2OH+H2O2 1.080E+004 2.550 10530.0 !\AUTHOR: !\REF: CURRAN ESTIMATE ! + +# Reaction 170 +reaction('CH3OH + HO2 <=> CH3O + H2O2', [1.220000e+12, 0.0, 20070.7]) +# \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 ! + +# Reaction 171 +reaction('CH3OH + HO2 <=> CH2OH + H2O2', [3.260000e+13, 0.0, 18782.2]) +# \AUTHOR: !\REF: M. Altarawneh, A. H. Al-Muhtaseb, B. Z. Dlugogorski, E. M. Kennedy, J. C. Mackie, J. Comp. Chem. 32 (2011) 1725-1733 ! +# CH3OH+CH3<=>CH3O+CH4 1.440E+001 3.100 6935.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987)! +# CH3OH+CH3<=>CH2OH+CH4 3.190E+001 3.170 7172.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! + +# Reaction 172 +reaction('CH3OH + CH3 <=> CH2OH + CH4', [2.130000e-01, 3.953, 7055.1]) +# \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 ! + +# Reaction 173 +reaction('CH3OH + CH3 <=> CH3O + CH4', [3.220000e+03, 2.425, 8579.5]) +# \AUTHOR: !\REF:I. M. Alecu, D. G. Truhlar, J. Phys. Chem. A, 115 (2011) 14599-14611 ! + +# Reaction 174 +reaction('CH3OH + HCO <=> CH2OH + CH2O', [9.630000e+03, 2.9, 13110.0]) +# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! + +# Reaction 175 +reaction('CH3OH + CH3O <=> CH2OH + CH3OH', [3.000000e+11, 0.0, 4074.0]) +# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! +# DC CH3OH+CH3O2<=>CH2OH+CH3O2H 1.810E+012 0.000 13710.0 !\AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) +# ============================================================================== +# \SUBSPECIES: \CH2OH +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA +# ______________________________________________________________________________ + +# Reaction 176 +reaction('CH2OH + O2 <=> CH2O + HO2', [1.510000e+15, -1.0, 0.0], + options='duplicate') +# \AUTHOR: !\REF:GROTHEER, H. H. ET AL., J. PHYS. CHEM. 92: 4028 (1988). ! + +# Reaction 177 +reaction('CH2OH + O2 <=> CH2O + HO2', [2.410000e+14, 0.0, 5017.0], + options='duplicate') + +# Reaction 178 +reaction('CH2OH + H <=> CH2O + H2', [6.000000e+12, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! + +# Reaction 179 +reaction('CH2OH + HO2 <=> CH2O + H2O2', [1.200000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). ! + +# Reaction 180 +reaction('CH2OH + HCO <=> CH2O + CH2O', [1.800000e+14, 0.0, 0.0]) +# \AUTHOR: !\REF:T. J. HELD ET AL. IJCK. 30: 805--830 (1998) ! + +# Reaction 181 +reaction('CH2OH + HCO <=> CH3OH + CO', [1.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF: ! + +# Reaction 182 +reaction('CH2OH + CH3O <=> CH2O + CH3OH', [2.400000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:NORTON, T.S ET AL., IJCK. (1991). ! + +# Reaction 183 +reaction('CH2OH + OH <=> H2O + CH2O', [2.400000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! + +# Reaction 184 +reaction('CH2OH + O <=> OH + CH2O', [4.200000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) ! + +# Reaction 185 +reaction('CH2OH + CH2OH <=> CH2O + CH3OH', [3.000000e+12, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG, JPC REF. DATA, 16:471 (1987) +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+HO2 \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \CH2OH +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \CH3O +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_ABSTRACTIONS \A \N \EA +# ______________________________________________________________________________ + +# Reaction 186 +reaction('CH3O + O2 <=> CH2O + HO2', [4.380000e-19, 9.5, -5501.0]) +# \AUTHOR: !\REF:WANTUCK, P.J. E AL. J. PHYS. CHEM. 91, 4653 (1987) ! + +# Reaction 187 +reaction('CH3O + H <=> CH2O + H2', [2.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:HOYERMANN ET AL., 18TH SYMPOSIUM ! + +# Reaction 188 +reaction('CH3O + HO2 <=> CH2O + H2O2', [3.010000e+11, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! + +# Reaction 189 +reaction('CH3O + CH3 <=> CH2O + CH4', [1.200000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF: WARNING: NO REFERENCE ! + +# Reaction 190 +reaction('CH3O + CH3O <=> CH3OH + CH2O', [6.030000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! +# ============================================================================== +# \ENDSUBSPECIES: \CH3O +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \HCOH +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ + +# Reaction 191 +falloff_reaction('HCO + H (+ M) <=> CH2O (+ M)', + kf=[1.090000e+12, 0.48, -260.0], + kf0=[1.350000e+24, -2.57, 1425.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.7824, T3=271.0, T1=2755.0, T2=6570.0)) +# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! + +# Reaction 192 +falloff_reaction('CO + H2 (+ M) <=> CH2O (+ M)', + kf=[4.300000e+07, 1.5, 79600.0], + kf0=[5.070000e+27, -3.42, 84348.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.932, T3=197.0, T1=1540.0, T2=10300.0)) +# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 193 +reaction('CH2O + O2 <=> HCO + HO2', [8.070000e+15, 0.0, 53420.0]) +# \AUTHOR: !\REF: N. K. SRINIVASAN ET AL.,J. PHYS. CHEM. A 109, 7902-7914 (2005) ! + +# Reaction 194 +reaction('CH2O + O <=> HCO + OH', [6.260000e+09, 1.15, 2260.0]) +# \AUTHOR: !\REF: CURRAN FIT TO NIST DATABASE ! + +# Reaction 195 +reaction('CH2O + H <=> HCO + H2', [5.740000e+07, 1.9, 2740.0]) +# \AUTHOR: !\REF: IRDAM ET AL., IJCK 1993, 25, 285 ! + +# Reaction 196 +reaction('CH2O + OH <=> HCO + H2O', [7.820000e+04, 1.63, -1055.0]) +# \AUTHOR: !\REF: V. VASUDEVAN ET AL. IJCK. 37: 98--109 (2005). !7.820E+007 1.630 -1055.0 tuned + +# Reaction 197 +reaction('CH2O + HO2 <=> HCO + H2O2', [1.880000e+04, 2.7, 11520.0]) +# \AUTHOR: !\REF: J. PHYS. CHEM. A 109, 12027-12035, 2005 ! + +# Reaction 198 +reaction('CH2O + CH3 <=> HCO + CH4', [3.830000e+01, 3.36, 4312.0]) +# \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA, 34, 3, 757-1397 2005 ! + +# Reaction 199 +reaction('CH2O + CH3O <=> HCO + CH3OH', [6.620000e+11, 0.0, 2294.0]) +# \AUTHOR: !\REF:FITTSCHEN, C., J. CHIM. PHYS. 95: 2129 (1998). ! +# DC CH2O+CH3O2<=>HCO+CH3O2H 1.990E+012 0.000 11660.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 200 +three_body_reaction('HCO + M <=> H + CO + M', [5.700000e+11, 0.66, 14870.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0') +# \AUTHOR: !\REF: LI ET AL. IJCK 2007 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 201 +reaction('HCO + O2 <=> CO + HO2', [7.580000e+12, 0.0, 410.0]) +# \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) ! ! + +# Reaction 202 +reaction('HCO + O <=> CO + OH', [3.020000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! + +# Reaction 203 +reaction('HCO + H <=> CO + H2', [7.340000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:TIMONEN ET AL., JPC, 92:651 (1988) ! + +# Reaction 204 +reaction('HCO + OH <=> CO + H2O', [3.011000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! + +# Reaction 205 +reaction('HCO + CH3 <=> CH4 + CO', [2.650000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:MULENKO, S.A. REV. ROUM. PHYS. 32, 173 (1987) ! + +# Reaction 206 +reaction('HCO + HCO <=> CH2O + CO', [1.800000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA +# ______________________________________________________________________________ + +# Reaction 207 +reaction('HCO + O <=> CO2 + H', [3.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! + +# Reaction 208 +reaction('HCO + HO2 => CO2 + H + OH', [3.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! + +# Reaction 209 +reaction('HCO + HCO => H2 + CO + CO', [3.000000e+12, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +# ______________________________________________________________________________ + +# Reaction 210 +falloff_reaction('CH2O + H (+ M) <=> CH2OH (+ M)', + kf=[5.400000e+11, 0.454, 3600.0], + kf0=[1.270000e+32, -4.82, 6530.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.7187, T3=103.0, T1=1291.0, T2=4160.0)) +# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 + +# Reaction 211 +falloff_reaction('CH3O (+ M) <=> CH2O + H (+ M)', + kf=[6.800000e+13, 0.0, 26170.0], + kf0=[1.867000e+25, -3.0, 24307.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.9, T3=2500.0, T1=1300.0, T2=1e+99)) +# \AUTHOR: !\REF:HIPPLER ET AL. PCCP. 3: 3450--2458 (2001). +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \HOCHO +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# DC! HOCHO<=>CO+H2O 2.450E+012 0.000 60470.0 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) ! +# DC! HOCHO<=>CO2+H2 2.950E+009 0.000 48520.0 !\AUTHOR: !\REF:BLAKE ET AL. J. CHEM. SOC. B: 10, 1923 (1971) ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \LUMPED_BIMOLECULAR \A \N \EA +# ______________________________________________________________________________ +# DC!HOCHO+H=>H2+CO2+H 4.240E+006 2.100 4868.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! +# DC!HOCHO+H=>H2+CO+OH 6.030E+013 -0.350 2988.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! +# DC!HOCHO+O=>CO+OH+OH 1.770E+018 -1.900 2975.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! +# DC!HOCHO+OH=>H2O+CO2+H 2.620E+006 2.060 916.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! +# DC!HOCHO+OH=>H2O+CO+OH 1.850E+007 1.510 -962.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! +# DC!HOCHO+CH3=>CH4+CO+OH 3.900E-007 5.800 2200.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! +# DC!HOCHO+HO2=>H2O2+CO+OH 1.000E+012 0.000 11920.0 !\AUTHOR: !\REF:MARINOV ESTIMATE ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ +# DC CH3+CH3(+M)<=>C2H6(+M) 2.277E+015 -0.690 174.9 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) ! +# DC LOW/ 8.054E+031 -3.750 981.6/ +# DC TROE/ 0.000E+000 5.700E+002 1.000E+030 1.000E+030/ +# DC H2O/ 5.00/ CO/ 2.00/ CO2/ 3.00/ +# DC C2H5+H(+M)<=>C2H6(+M) 5.210E+017 -0.990 1580.0 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) ! +# DC LOW/ 1.990E+041 -7.080 6685.0/ +# DC TROE/ 8.420E-001 1.250E+002 2.219E+003 6.882E+003/ +# DC H2/ 2.00/ H2O/ 6.00/ CO/ 1.50/ CO2/ 2.00/ CH4/ 2.00/ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# DC C2H6+O2<=>C2H5+HO2 6.030E+013 0.000 51870.0 !\AUTHOR: !\REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) ! +# DC C2H6+O<=>C2H5+OH 3.550E+006 2.400 5830.0 !\AUTHOR: !\REF: MIYOSHI,A. ET AL., CHEM. PHYS. LETT. 204, 241-247 (1993) ! +# DC C2H6+H<=>C2H5+H2 1.150E+008 1.900 7530.0 !\AUTHOR: !\REF:WANG ET AL., JPC A 107:11414 (2003) ! +# DC C2H6+OH<=>C2H5+H2O 1.480E+007 1.900 950.0 !\AUTHOR: !\REF:CURRAN, FIT TO NIST DATABASE ! +# DC C2H6+HO2<=>C2H5+H2O2 3.460E+001 3.610 16920.0 !\AUTHOR: !\REF:J. AGUILERA-IPARRAGUIRRE ET AL. J PHYS CHEM A (2008) 112(30): 7047-7054. ! +# DC C2H6+CH<=>C2H5+CH2 1.100E+014 0.000 -260.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! +# DC C2H6+CH3<=>C2H5+CH4 5.550E-004 4.720 3231.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! +# DC C2H6+CH3O<=>C2H5+CH3OH 2.410E+011 0.000 7090.0 !\AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! +# DC C2H6+CH3O2<=>C2H5+CH3O2H 1.940E+001 3.640 17100.0 !\AUTHOR: !\REF:CARSTENSEN AND DEAN PROC COMBUST INST 30 (2005) 995?003 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 212 +falloff_reaction('C2H4 + H (+ M) <=> C2H5 (+ M)', + kf=[9.569000e+08, 1.463, 1355.0], + kf0=[1.419000e+39, -6.642, 5769.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=-0.569, T3=299.0, T1=-9147.0, T2=152.4)) +# \AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 213 +reaction('C2H5 + H <=> C2H4 + H2', [2.000000e+12, 0.0, 0.0]) +# \AUTHOR: !\REF: CURRAN: FIT TO PRATT/ WOOD 84 AND PRATT/ VELDMAN 76 ! + +# Reaction 214 +reaction('C2H4 + C2H4 <=> C2H5 + C2H3', [4.820000e+14, 0.0, 71530.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! + +# Reaction 215 +reaction('C2H5 + CH3 <=> CH4 + C2H4', [1.180000e+04, 2.45, -2921.0]) +# \AUTHOR: !\REF:ZHU, R.S. ET AL.,J. CHEM. PHYS. 120:6566:6573 (2004) ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 216 +pdep_arrhenius('CH3 + CH3 <=> H + C2H5', + [(0.01, 'atm'), 4.740000e+12, 0.105, 10664.3], + [(0.1, 'atm'), 2.570000e+13, -0.096, 11406.1], + [(1.0, 'atm'), 3.100000e+14, -0.362, 13372.5], + [(10.0, 'atm'), 2.150000e+10, 0.885, 13532.5], + [(100.0, 'atm'), 1.032000e+02, 3.23, 11236.1]) +# \AUTHOR: !\REF:STEWART ET AL C&F 1989 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 \A \N \EA +# ______________________________________________________________________________ + +# Reaction 217 +pdep_arrhenius('C2H5 + O2 <=> C2H4 + HO2', + [(0.04, 'atm'), 2.094000e+09, 0.49, -391.4], + [(1.0, 'atm'), 1.843000e+07, 1.13, -720.6], + [(10.0, 'atm'), 7.561000e+14, -1.01, 4749.0]) +# \AUTHOR: !\REF:John D. DeSain, J. Phys. Chem. A, 2003, 107 (22), pp 4415?427! +# C2H5+O2<=>C2H4+HO2 6.609E+000 3.510 14160.0 !\AUTHOR: !\REF: +# DUP +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \C2H5O2H +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \KHP_DECOMP \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \C2H5O2H +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: C2H4O1-2 +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ISOMERISATION \A \N \EA +# ------------------------------------------------------------------------------- +# ============================================================================== +# \ENDSUBSPECIES: \C2H4O1-2 +# ============================================================================== +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \C2H6 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C2H4 +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ + +# Reaction 218 +falloff_reaction('C2H3 + H (+ M) <=> C2H4 (+ M)', + kf=[6.080000e+12, 0.27, 280.0], + kf0=[1.400000e+30, -3.86, 3320.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.782, T3=207.5, T1=2663.0, T2=6095.0)) +# \AUTHOR: !\REF:GRI 3.0 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 219 +reaction('C2H4 + O2 <=> C2H3 + HO2', [4.220000e+13, 0.0, 57623.1]) +# \AUTHOR: !\REF:CHECK EFFECT!\!\!\!\!\ ! + +# Reaction 220 +reaction('C2H4 + H <=> C2H3 + H2', [5.070000e+07, 1.93, 12950.0]) +# \AUTHOR: !\REF:KNYAZEV,V.D. ET AL.,J. PHYS. CHEM. 100, 11346-1135 (1996) ! + +# Reaction 221 +reaction('C2H4 + OH <=> C2H3 + H2O', [6.690000e+04, 2.745, 2215.5]) +# \AUTHOR: !\REF: FROM STANFORD !2.23e4 + +# Reaction 222 +reaction('C2H4 + CH3O <=> C2H3 + CH3OH', [1.200000e+11, 0.0, 6750.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! +# DC C2H4+CH3O2<=>C2H3+CH3O2H 8.590E+000 3.754 27132.0 !\AUTHOR: !\REF:FROM BILL PITZ'S SUGGESTION ! + +# Reaction 223 +reaction('C2H4 + CH3 <=> C2H3 + CH4', [9.760000e+02, 2.947, 15148.0], + options='duplicate') +# \AUTHOR: !\REF: WARNING REFERENCE UNCLEAR ! + +# Reaction 224 +reaction('C2H4 + CH3 <=> C2H3 + CH4', [8.130000e-05, 4.417, 8835.8], + options='duplicate') +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 225 +reaction('C2H4 + O <=> CH3 + HCO', [7.453000e+06, 1.88, 183.0]) +# \AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 ! +# DC C2H4+O<=>CH2CHO+H 6.098E+006 1.880 183.0 !\AUTHOR: !\REF: BAULCH ET AL. JOURNAL OF PHYSICAL AND CHEMICAL REFERENCE DATA: 34, 3, 757-1397 2005 ! + +# Reaction 226 +reaction('CH + CH4 <=> C2H4 + H', [6.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:BUTLER, FLEMING, GOSS, LIN, ACS SYMP. SER. 134 (1980). ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ + +# Reaction 227 +pdep_arrhenius('C2H4 + OH <=> CH3 + CH2O', + [(0.01, 'atm'), 5.350000e+00, 2.92, -1732.7], + [(0.025, 'atm'), 3.190000e+01, 2.71, -1172.3], + [(0.1, 'atm'), 5.550000e+02, 2.36, -180.8], + [(1.0, 'atm'), 1.780000e+05, 1.68, 2060.5], + [(10.0, 'atm'), 2.370000e+09, 0.56, 6006.7], + [(100.0, 'atm'), 2.760000e+13, -0.5, 11455.1]) +# \AUTHOR: !\REF:SJK, J PHYS CHEM 110 2006 6960-6970 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \ALKENE_RO2_CYC_ETH_RO \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \C2H3 +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_BETA_SCISSION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 228 +falloff_reaction('C2H2 + H (+ M) <=> C2H3 (+ M)', + kf=[1.710000e+10, 1.266, 2709.0], + kf0=[6.346000e+31, -4.664, 3780.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.788, T3=-10200.0, T1=1e-30)) +# \AUTHOR: !\REF:MILLER KLIPPENSTEIN PCCP 2004, 6, 1192-1202 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 \A \N \EA +# ______________________________________________________________________________ +# DC C2H3+O2<=>CH2CHO+O 1.76E+12 0.15 4205 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! +# DC PLOG/1.000E-02 7.88E+20 -2.67 6742.0/ +# DC PLOG/1.000E-01 7.72E+20 -2.67 6713.0/ +# DC PLOG/3.160E-01 9.87E+20 -2.7 6724.0/ +# DC PLOG/1.000E+00 7.10E+20 -2.65 6489.0/ +# DC PLOG/3.160E+00 4.50E+20 -2.53 6406.0/ +# DC PLOG/1.000E+01 1.76E+23 -3.22 8697.0/ +# DC PLOG/3.160E+01 3.14E+25 -3.77 11530.0/ +# DC PLOG/1.000E+02 1.02E+26 -3.8 13910.0/ +# DC DUP +# DC C2H3+O2<=>CH2CHO+O 1.76E+12 0.15 4205 !\AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! +# DC PLOG/1.000E-02 1.36E+10 0.62 -277.6/ +# DC PLOG/1.000E-01 1.42E+10 0.62 -247.7/ +# DC PLOG/3.160E-01 1.66E+10 0.6 -162.5/ +# DC PLOG/1.000E+00 2.02E+10 0.58 38.4/ +# DC PLOG/3.160E+00 9.75E+09 0.67 248.0/ +# DC PLOG/1.000E+01 7.34E+09 0.72 778.1/ +# DC PLOG/3.160E+01 1.57E+09 0.92 1219.0/ +# DC PLOG/1.000E+02 7.85E+07 1.28 1401.0/ +# DC DUP + +# Reaction 229 +pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2', + [(0.01, 'atm'), 1.080000e+07, 1.28, 3322.0], + [(0.1, 'atm'), 7.750000e+06, 1.33, 3216.0], + [(0.316, 'atm'), 1.210000e+07, 1.27, 3311.0], + [(1.0, 'atm'), 2.150000e+07, 1.19, 3367.0], + [(3.16, 'atm'), 1.130000e+08, 1.0, 3695.0], + [(10.0, 'atm'), 1.310000e+11, 0.12, 5872.0], + [(31.6, 'atm'), 1.190000e+09, 0.82, 5617.0], + [(100.0, 'atm'), 1.060000e+17, -1.45, 12230.0], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! + +# Reaction 230 +pdep_arrhenius('C2H3 + O2 <=> C2H2 + HO2', + [(0.01, 'atm'), 4.760000e+01, 2.75, -796.4], + [(0.1, 'atm'), 5.160000e+01, 2.73, -768.3], + [(0.316, 'atm'), 5.550000e+01, 2.73, -658.5], + [(1.0, 'atm'), 4.600000e+01, 2.76, -492.8], + [(3.16, 'atm'), 3.750000e+00, 3.07, -601.0], + [(10.0, 'atm'), 5.480000e+00, 3.07, 85.7], + [(31.6, 'atm'), 4.470000e+08, 0.0, 955.0], + [(100.0, 'atm'), 2.020000e+01, 2.94, 1847.0], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! +# \DUP\PDEPP + +# Reaction 231 +pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH', + [(0.01, 'atm'), 8.660000e+02, 2.41, 6061.0], + [(0.1, 'atm'), 8.910000e+02, 2.41, 6078.0], + [(0.316, 'atm'), 9.430000e+02, 2.4, 6112.0], + [(1.0, 'atm'), 1.060000e+03, 2.39, 6180.0], + [(3.16, 'atm'), 1.090000e+03, 2.38, 6179.0], + [(10.0, 'atm'), 1.390000e+03, 2.36, 6074.0], + [(31.6, 'atm'), 2.490000e+06, 1.42, 8480.0], + [(100.0, 'atm'), 1.660000e+10, 0.36, 12010.0], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! + +# Reaction 232 +pdep_arrhenius('C2H3 + O2 <=> CH2CO + OH', + [(0.01, 'atm'), 1.820000e-01, 3.12, 1331.0], + [(0.1, 'atm'), 2.070000e-01, 3.11, 1383.0], + [(0.316, 'atm'), 2.710000e-01, 3.08, 1496.0], + [(1.0, 'atm'), 5.260000e-01, 3.01, 1777.0], + [(3.16, 'atm'), 1.370000e+00, 2.9, 2225.0], + [(10.0, 'atm'), 4.190000e-01, 2.93, 2052.0], + [(31.6, 'atm'), 1.190000e-04, 4.21, 2043.0], + [(100.0, 'atm'), 1.300000e-03, 3.97, 3414.0], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! + +# Reaction 233 +pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO', + [(0.01, 'atm'), 2.490000e+36, -7.6, 12640.0], + [(0.1, 'atm'), 2.430000e+36, -7.6, 12610.0], + [(0.316, 'atm'), 1.950000e+36, -7.57, 12490.0], + [(1.0, 'atm'), 2.730000e+35, -7.32, 11820.0], + [(3.16, 'atm'), 1.430000e+36, -7.47, 12460.0], + [(10.0, 'atm'), 5.180000e+35, -7.2, 13430.0], + [(31.6, 'atm'), 3.190000e+20, -2.57, 5578.0], + [(100.0, 'atm'), 2.730000e+33, -6.28, 16000.0], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! + +# Reaction 234 +pdep_arrhenius('C2H3 + O2 <=> CH2O + HCO', + [(0.01, 'atm'), 4.540000e+15, -1.28, 515.3], + [(0.1, 'atm'), 4.590000e+15, -1.28, 513.0], + [(0.316, 'atm'), 4.810000e+15, -1.29, 520.6], + [(1.0, 'atm'), 6.080000e+15, -1.31, 645.7], + [(3.16, 'atm'), 9.450000e+15, -1.36, 1066.0], + [(10.0, 'atm'), 2.560000e+15, -1.18, 1429.0], + [(31.6, 'atm'), 1.030000e+69, -19.23, 14760.0], + [(100.0, 'atm'), 4.210000e+10, 0.19, 830.6], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! + +# Reaction 235 +pdep_arrhenius('C2H3 + O2 => CH2O + H + CO', + [(0.01, 'atm'), 5.820000e+36, -7.6, 12640.0], + [(0.1, 'atm'), 5.660000e+36, -7.6, 12610.0], + [(0.316, 'atm'), 4.550000e+36, -7.57, 12490.0], + [(1.0, 'atm'), 6.360000e+35, -7.32, 11820.0], + [(3.16, 'atm'), 3.350000e+36, -7.47, 12460.0], + [(10.0, 'atm'), 1.210000e+36, -7.2, 13430.0], + [(31.6, 'atm'), 7.430000e+20, -2.57, 5578.0], + [(100.0, 'atm'), 6.360000e+33, -6.28, 16000.0], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! + +# Reaction 236 +pdep_arrhenius('C2H3 + O2 => CH2O + H + CO', + [(0.01, 'atm'), 1.060000e+16, -1.28, 515.3], + [(0.1, 'atm'), 1.070000e+16, -1.28, 513.0], + [(0.316, 'atm'), 1.130000e+16, -1.29, 520.6], + [(1.0, 'atm'), 1.420000e+16, -1.31, 645.7], + [(3.16, 'atm'), 2.200000e+16, -1.36, 1066.0], + [(10.0, 'atm'), 5.980000e+15, -1.18, 1429.0], + [(31.6, 'atm'), 2.390000e+69, -19.23, 14760.0], + [(100.0, 'atm'), 9.810000e+10, 0.19, 830.6], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! + +# Reaction 237 +pdep_arrhenius('C2H3 + O2 <=> CO + CH3O', + [(0.01, 'atm'), 8.190000e+18, -2.66, 3201.0], + [(0.1, 'atm'), 4.060000e+14, -1.32, 885.8], + [(0.316, 'atm'), 4.340000e+14, -1.33, 900.6], + [(1.0, 'atm'), 1.030000e+11, -0.33, -747.8], + [(3.16, 'atm'), 1.890000e+12, -3.0, -8995.0], + [(10.0, 'atm'), 1.930000e+24, -5.63, 1.8], + [(31.6, 'atm'), 1.100000e+18, -2.22, 5178.0], + [(100.0, 'atm'), 5.790000e+32, -6.45, 16810.0], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! + +# Reaction 238 +pdep_arrhenius('C2H3 + O2 <=> CO + CH3O', + [(0.01, 'atm'), 1.290000e+09, 0.18, -1717.0], + [(0.1, 'atm'), 5.990000e+11, -2.93, -9564.0], + [(0.316, 'atm'), 2.910000e+11, -2.93, -10120.0], + [(1.0, 'atm'), 5.770000e+21, -3.54, 4772.0], + [(3.16, 'atm'), 4.990000e+15, -1.62, 1849.0], + [(10.0, 'atm'), 9.330000e+16, -1.96, 3324.0], + [(31.6, 'atm'), 1.020000e+72, -20.69, 15860.0], + [(100.0, 'atm'), 1.100000e+09, 0.31, 1024.0], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! + +# Reaction 239 +pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3', + [(0.01, 'atm'), 2.370000e+35, -7.76, 12630.0], + [(0.1, 'atm'), 1.730000e+35, -7.72, 12520.0], + [(0.316, 'atm'), 4.470000e+34, -7.55, 12140.0], + [(1.0, 'atm'), 7.250000e+31, -6.7, 10440.0], + [(3.16, 'atm'), 3.630000e+35, -7.75, 12830.0], + [(10.0, 'atm'), 2.090000e+35, -7.53, 14050.0], + [(31.6, 'atm'), 3.840000e+18, -2.44, 5408.0], + [(100.0, 'atm'), 1.210000e+32, -6.32, 16190.0], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! + +# Reaction 240 +pdep_arrhenius('C2H3 + O2 <=> CO2 + CH3', + [(0.01, 'atm'), 6.270000e+13, -1.16, 406.3], + [(0.1, 'atm'), 6.240000e+13, -1.16, 401.4], + [(0.316, 'atm'), 6.120000e+13, -1.16, 397.0], + [(1.0, 'atm'), 5.320000e+13, -1.14, 446.7], + [(3.16, 'atm'), 1.450000e+14, -1.26, 987.7], + [(10.0, 'atm'), 5.020000e+13, -1.11, 1409.0], + [(31.6, 'atm'), 1.400000e+70, -20.11, 15430.0], + [(100.0, 'atm'), 9.210000e+08, 0.25, 855.3], + options='duplicate') +# \AUTHOR: !\REF: Goldsmith et al, J. Phys. Chem. A 2015, 119, 7766-7779 ! +# PLOG/1.000E+02 -1.07E+04 1.33 15620.0/ +# PLOG/1.000E+02 1.16E-07 4.81 12010.0/ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 241 +reaction('C2H3 + H <=> C2H2 + H2', [1.700000e+14, 0.0, 0.0]) +# \AUTHOR: !\REF:86TSA/ HAM ! + +# Reaction 242 +reaction('C2H3 + OH <=> C2H2 + H2O', [3.011000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! + +# Reaction 243 +reaction('C2H3 + CH3 <=> CH4 + C2H2', [3.920000e+11, 0.0, 0.0]) +# \AUTHOR: !\REF:Tsang, W.; Hampson, R.F., J. Phys. Chem. Ref. Data 15, 1087 (1986) ! + +# Reaction 244 +reaction('C2H3 + C2H3 <=> C2H2 + C2H4', [9.600000e+11, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG AND HAMPSON, J. PHYS. CHEM. REF. DATA, 15:1087 (1986) ! +# ============================================================================== +# \ENDSUBSPECIES: \C2H3 +# ============================================================================== +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \C2H4 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C2H2 +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 245 +reaction('C2H2 + O <=> CH2 + CO', [7.395000e+08, 1.28, 2472.0]) +# \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 ! + +# Reaction 246 +reaction('C2H2 + O <=> HCCO + H', [2.958000e+09, 1.28, 2472.0]) +# \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 ! + +# Reaction 247 +reaction('C2H2 + HO2 <=> CH2CO + OH', [6.030000e+09, 0.0, 7949.0]) +# \AUTHOR: !\REF:NGUYEN ET AL. J.PHYS.CHEM A 2006, 110, 6696-6706 ! + +# Reaction 248 +reaction('C2H2 + HCO <=> C2H3 + CO', [1.000000e+07, 2.0, 6000.0]) +# \AUTHOR: !\REF:GRI 3.0 AND USC II ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ + +# Reaction 249 +pdep_arrhenius('C2H2 + OH <=> CH2CO + H', + [(0.01, 'atm'), 1.578000e+03, 2.56, -844.5], + [(0.025, 'atm'), 1.518000e+04, 2.28, -292.1], + [(0.1, 'atm'), 3.017000e+05, 1.92, 598.1], + [(1.0, 'atm'), 7.528000e+06, 1.55, 2106.0], + [(10.0, 'atm'), 5.101000e+06, 1.65, 3400.0], + [(100.0, 'atm'), 1.457000e+04, 2.45, 4477.0]) +# \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 ! + +# Reaction 250 +pdep_arrhenius('C2H2 + OH <=> CH3 + CO', + [(0.01, 'atm'), 4.757000e+05, 1.68, -329.8], + [(0.025, 'atm'), 4.372000e+06, 1.4, 226.5], + [(0.1, 'atm'), 7.648000e+07, 1.05, 1115.0], + [(1.0, 'atm'), 1.277000e+09, 0.73, 2579.0], + [(10.0, 'atm'), 4.312000e+08, 0.92, 3736.0], + [(100.0, 'atm'), 8.250000e+05, 1.77, 4697.0]) +# \AUTHOR: !\REF:SJK J. PHYS. CHEM A 2005, 109, 6045-6055 ! +# ============================================================================== +# \SUBSPECIES: \C2H +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \C2H +# ============================================================================== +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: C2H2 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \CH3CHO +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \CH3CO +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 251 +falloff_reaction('CH3CO (+ M) <=> CH3 + CO (+ M)', + kf=[1.070000e+12, 0.63, 16900.0], + kf0=[5.650000e+18, -0.97, 14600.0], + falloff=Troe(A=0.629, T3=8730000000.0, T1=5.52, T2=76000000.0)) +# \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 ! + +# Reaction 252 +falloff_reaction('CH3CO (+ M) <=> CH2CO + H (+ M)', + kf=[9.413000e+07, 1.917, 44987.2], + kf0=[1.516000e+51, -10.27, 55390.0], + falloff=Troe(A=0.6009, T3=8103000000.0, T1=667.7, T2=5000000000.0)) +# \AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 253 +reaction('CH3CO + H <=> CH2CO + H2', [2.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:ESTIMATE ! + +# Reaction 254 +reaction('CH3CO + O <=> CH2CO + OH', [2.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:ESTIMATE ! + +# Reaction 255 +reaction('CH3CO + CH3 <=> CH2CO + CH4', [5.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:ESTIMATE ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \CH3CO +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \C2H3OH +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \C2H3OH +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: CH2CHO +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# DC CH2CHO(+M)<=>CH2CO+H(+M) 1.430E+015 -0.150 45600.0 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 ! +# DC LOW/ 6.000E+029 -3.800 43423.9/ +# DC TROE/ 9.850E-001 3.930E+002 9.800E+009 5.000E+009/ +# DC CH2CHO(+M)<=>CH3+CO(+M) 2.930E+012 0.290 40300.0 !\AUTHOR: !\REF:J. PHYS. CHEM. A 2006, 110, 5772-5781 ! +# DC LOW/ 9.520E+033 -5.070 41300.0/ +# DC TROE/ 7.130E-017 1.150E+003 4.990E+009 1.790E+009/ +# ============================================================================== +# \ENDSUBSPECIES: \CH2CHO +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \CH3CO3H +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 \A \N \EA +# ______________________________________________________________________________ +# DC CH2CHO+O2<=>CH2CO+HO2 1.880E+005 2.370 23730.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 ! +# DC PLOG/ 0.0100 1.880E+005 2.370 23730.0/ +# DC PLOG/ 0.1000 1.880E+005 2.370 27370.0/ +# DC PLOG/ 1.0000 2.510E+005 2.330 23800.0/ +# DC PLOG/ 10.0000 7.050E+007 1.630 25290.0/ +# DC CH2CHO+O2=>CH2O+CO+OH 2.680E+017 -1.840 6530.0 !\AUTHOR: !\REF:J. LEE, AND J.W. BOZZELLI. J. PHYS. CHEM. A, 2003, 107 (19), 3778-3791 ! +# DC PLOG/ 0.0100 2.680E+017 -1.840 6530.0/ +# DC PLOG/ 0.1000 1.520E+020 -2.580 8980.0/ +# DC PLOG/ 1.0000 1.650E+019 -2.220 10340.0/ +# DC PLOG/ 10.0000 8.953E+013 -0.600 10120.0/ +# ============================================================================== +# \ENDSUBSPECIES: \CH3CO3H +# ============================================================================== +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \CH3CHO +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \CH2CO +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ + +# Reaction 256 +falloff_reaction('CH2 + CO (+ M) <=> CH2CO (+ M)', + kf=[8.100000e+11, 0.0, 0.0], + kf0=[2.690000e+33, -5.11, 7095.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.5907, T3=275.0, T1=1226.0, T2=5185.0)) +# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 257 +reaction('CH2CO + H <=> HCCO + H2', [1.401000e+15, -0.171, 8783.2]) +# \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 ! + +# Reaction 258 +reaction('CH2CO + O <=> HCCO + OH', [1.000000e+13, 0.0, 8000.0]) +# \AUTHOR: !\REF:WKM ESTIMATE ! + +# Reaction 259 +reaction('CH2CO + OH <=> HCCO + H2O', [1.000000e+13, 0.0, 2000.0]) +# \AUTHOR: !\REF:WKM ESTIMATE ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 260 +reaction('CH2CO + H <=> CH3 + CO', [7.704000e+13, -0.171, 4183.2]) +# \AUTHOR: !\REF:WKM (SEE COMMENTS AT BEGINNING OF FILE 15/ 09/ 2011 ! + +# Reaction 261 +reaction('CH + CH2O <=> H + CH2CO', [9.460000e+13, 0.0, -515.0]) +# \AUTHOR: !\REF:REG 2.11 ! + +# Reaction 262 +reaction('CH2CO + O <=> CH2 + CO2', [1.750000e+12, 0.0, 1350.0]) +# \AUTHOR: !\REF:CURRAN ESTIMATE ! + +# Reaction 263 +reaction('CH2CO + OH <=> CH2OH + CO', [2.000000e+12, 0.0, -1010.0]) +# \AUTHOR: !\REF:BROWN ET AL. CHEM. PHYS. LETT. 1989, 161, 491. ! + +# Reaction 264 +reaction('CH2CO + CH3 <=> C2H5 + CO', [4.769000e+04, 2.312, 9468.0]) +# \AUTHOR: !\REF:WKM CALCULATION ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 265 +reaction('HCCO + OH => H2 + CO + CO', [1.000000e+14, 0.0, 0.0]) +# \AUTHOR: !\REF:WKM CALCULATION ! + +# Reaction 266 +reaction('HCCO + O => H + CO + CO', [8.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:WKM CALCULATION ! +# ============================================================================== +# \SUBSPECIES: \HCCO +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 267 +three_body_reaction('CH + CO + M <=> HCCO + M', [7.570000e+22, -1.9, 0.0]) +# \AUTHOR: !\REF:J. CHEM. PHYS. 108: 6709-6716 1998 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +# ______________________________________________________________________________ + +# Reaction 268 +reaction('HCCO + O2 => OH + CO + CO', [1.910000e+11, -0.02, 1020.0]) +# \AUTHOR: !\REF:KLIPPENSTEIN 2002 ! + +# Reaction 269 +reaction('HCCO + O2 => CO2 + CO + H', [4.780000e+12, -0.142, 1150.0]) +# \AUTHOR: !\REF:KLIPPENSTEIN 2002 ! + +# Reaction 270 +reaction('CH + HCCO <=> CO + C2H2', [5.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:REG 2.11 ! +# ============================================================================== +# \ENDSUBSPECIES: \HCCO +# ============================================================================== +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \CH2CO +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C2H5OH +# \MECHCOMMENTS: +# \MECHWARNINGS: KPS, 30/07/2015, LOW TEMPERATURE PATHWAYS FOR ETHANOL RADICALS+O2 ARE FROM VARYING SOURCES. ARE THERE ANY INCONSISTENCIES IN HPL/P-DEPENDENT KINETICS +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 \A \N \EA +# ______________________________________________________________________________ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: C2H5OH +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \CH3OCH3 +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \QOOH_O2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2_RO2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \CH3OCH2O2H +# ============================================================================== +# ============================================================================== +# \ENDSUBSPECIES: \CH3OCH2O2H +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \HO2CH2OCHO +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \KHP_UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \HO2CH2OCHO +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \OCH2OCHO +# ============================================================================== +# ============================================================================== +# \ENDSUBSPECIES: \OCH2OCHO +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \CH3OCH2O +# ============================================================================== +# ============================================================================== +# \ENDSUBSPECIES: \CH3OCH2O +# ============================================================================== +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \CH3OCH3 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \CH3OCHO +# \MECHCOMMENTS: +# \MECHWARNINGS: KPS, 30/07/2015, ANALOGIES SEEM DATED. SHOULD BE UPDATED AT SOME STAGE +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ + +# Reaction 271 +reaction('CH3O + HCO <=> CH3OH + CO', [9.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:Friedrichs, G.; Davidson, D. F.; Hanson, R. K. Int J. Chem. Kinet. 2004, 36, 157. ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_RECOMBIN \A \N \EA +# ______________________________________________________________________________ + +# Reaction 272 +reaction('IC3H7 + H <=> C2H5 + CH3', [2.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:GLAUDE,P.A. ET AL,PROC. COMBUST. INST ! + +# Reaction 273 +reaction('IC3H7 + OH <=> C3H6 + H2O', [2.410000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) ! +# DC IC3H7+O<=>CH3COCH3+H 4.818E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+RO2 \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \NC3H7O +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \NC3H7O +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \IC3H7O +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \IC3H7O +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 \A \N \EA +# ______________________________________________________________________________ +# NC3H7+O2<=>C3H6+HO2 3.000E-019 0.000 3000.0 !\AUTHOR: !\REF:REF:CURRAN INC. INT J CHEM KINET 38: 250?75, 2006 ! +# IC3H7+O2<=>IC3H7O2 1.0E11 0.0 0.0 !\AUTHOR: !nour +# PLOG/ 0.01 7.33e+005 1.33 -6345.64/ +# PLOG/ 0.1 2.24e+011 -0.105 -3697.87/ +# PLOG/ 1 1.54e+018 -2.02 -498.567/ +# PLOG/ 10 6.74e+027 -4.85 3779.82/ +# PLOG/ 100 1.67e+029 -5.15 5036.45/ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA +# ______________________________________________________________________________ +# IC3H7O2<=>C3H6+HO2 1.224E+09 1.28 30000 !\AUTHOR: !\REF: WARNING NO REFERENCE !nour +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2_QOOH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \QOOH_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \QOOH_O2_O2QOOH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \O2QOOH_ISOMERISATION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \O2QOOH_KHP \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \KHP_DECOMP \A \N \EA +# ______________________________________________________________________________ +# ANALOGY TO IC4H7OOH DECOMPOSITION +# ============================================================================== +# \SUBSPECIES: \NC3H7O2H +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \NC3H7O2H +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \IC3H7O2H +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2_R_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# IC3H7O2+CH3O2=>IC3H7O+CH3O+O2 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE !nour +# IC3H7O2+IC3H7O2=>O2+IC3H7O+IC3H7O 1.400E+016 -1.610 1860.0 !\AUTHOR: !\REF:ESTIMATE !nour +# IC3H7O2+CH3<=>IC3H7O+CH3O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour +# IC3H7O2+IC3H7<=>IC3H7O+IC3H7O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour +# IC3H7O2+C3H5-A<=>IC3H7O+C3H5O 7.000E+012 0.000 -1000.0 !\AUTHOR: !\REF:ESTIMATE !nour +# ============================================================================== +# \ENDSUBSPECIES: \IC3H7O2H +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: C3H6O1-2/C3H6O1-3 +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: C3H6O1-2/C3H6O1-3 +# ============================================================================== +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: C3H8 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C3H6 +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# C2H3+CH3(+M)<=>C3H6(+M) 2.500E+013 0.000 0.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! +# LOW/ 4.270E+058 -11.940 9769.8/ +# TROE/ 1.750E-001 1.341E+003 6.000E+004 1.014E+004/ + +# Reaction 274 +pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H', + [(0.01, 'atm'), 4.120000e+29, -4.95, 8000.0], + [(0.1, 'atm'), 4.860000e+30, -5.03, 11300.0], + [(1.0, 'atm'), 5.300000e+29, -4.57, 14400.0], + [(10.0, 'atm'), 1.320000e+30, -4.54, 19300.0], + [(100.0, 'atm'), 5.160000e+28, -4.03, 23800.0], + options='duplicate') +# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! + +# Reaction 275 +pdep_arrhenius('C2H3 + CH3 <=> C3H5-A + H', + [(0.01, 'atm'), 5.730000e+15, -0.77, 1195.9], + [(0.1, 'atm'), 2.060000e+13, -0.074, 1428.7], + [(1.0, 'atm'), 4.480000e+10, 0.6, 1421.6], + [(10.0, 'atm'), 4.100000e+06, 1.71, 1056.9], + [(100.0, 'atm'), 1.370000e-01, 3.91, -353.55], + options='duplicate') +# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! + +# Reaction 276 +pdep_arrhenius('C3H6 <=> C2H3 + CH3', + [(0.01, 'atm'), 1.880000e+78, -18.7, 130000.0], + [(0.1, 'atm'), 8.730000e+76, -17.9, 132000.0], + [(1.0, 'atm'), 5.800000e+75, -17.2, 134000.0], + [(10.0, 'atm'), 8.120000e+71, -15.8, 136000.0], + [(100.0, 'atm'), 2.150000e+64, -13.4, 135000.0]) +# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? +# dup +# C3H6<=>C2H3+CH3 +1.6900000E+059 -1.3600000E+001 +1.1329000E+005 !\AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? !\COMMENT: WARNING: REFERENCE UNCLEAR IN BASE MECHANISM? +# PLOG / +1.0000000E-002 +1.6900000E+059 -1.3600000E+001 +1.1329000E+005 / +# PLOG / +1.0000000E-001 +2.0000000E+060 -1.3700000E+001 +1.1489000E+005 / +# PLOG / +1.0000000E+000 +6.7000000E+054 -1.1800000E+001 +1.1384000E+005 / +# PLOG / +1.0000000E+001 +1.0600000E+047 -9.2700000E+000 +1.1151000E+005 / +# PLOG / +1.0000000E+002 +7.2900000E+038 -6.7000000E+000 +1.0874000E+005 / +# dup + +# Reaction 277 +pdep_arrhenius('C3H6 <=> C3H5-A + H', + [(0.01, 'atm'), 9.160000e+74, -17.6, 120000.0], + [(0.1, 'atm'), 1.730000e+70, -16.0, 120000.0], + [(1.0, 'atm'), 1.080000e+71, -15.9, 124860.0], + [(10.0, 'atm'), 6.400000e+65, -14.2, 125000.0], + [(100.0, 'atm'), 8.050000e+56, -11.5, 122000.0], + options='duplicate') +# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! +# 6.40E+65 -1.42E+01 1.25E+05 +# 8.05E+56 -1.15E+01 1.22E+05 + +# Reaction 278 +pdep_arrhenius('C3H6 <=> C3H5-A + H', + [(0.01, 'atm'), 2.980000e+54, -12.3, 101200.0], + [(0.1, 'atm'), 1.370000e+43, -8.87, 96365.0], + [(1.0, 'atm'), 6.280000e+42, -8.51, 98004.0], + [(10.0, 'atm'), 4.730000e+35, -6.26, 95644.0], + [(100.0, 'atm'), 4.340000e+28, -4.06, 93114.0], + options='duplicate') +# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION +# ______________________________________________________________________________ + +# Reaction 279 +reaction('C3H6 + H <=> C3H5-A + H2', [3.644000e+05, 2.455, 4361.2]) +# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! + +# Reaction 280 +reaction('C3H6 + O2 <=> C3H5-A + HO2', [5.960000e+19, -1.67, 46192.1]) +# \AUTHOR: !\REF: ESTIMATE C3 NUIG S. M. BURKE ! + +# Reaction 281 +reaction('C3H6 + O <=> C3H5-A + OH', [1.050000e+11, 0.7, 5884.0]) +# \AUTHOR: !\REF: ANALOGY WITH C2H4 !AC 5.240E+011 ! + +# Reaction 282 +reaction('C3H6 + OH <=> C3H5-A + H2O', [7.430000e+05, 2.072, 1050.8]) +# \AUTHOR: !\REF: WARNING: NO REFERENCE !AC 4.46E+006 ! + +# Reaction 283 +reaction('C3H6 + HO2 <=> C3H5-A + H2O2', [3.070000e-02, 4.403, 13547.2]) +# \AUTHOR: !\REF: WARNING: WHAT IS REFERENCE? ! + +# Reaction 284 +reaction('C3H6 + CH3 <=> C3H5-A + CH4', [2.210000e+00, 3.5, 5675.0]) +# \AUTHOR: !\REF: TSANG, W. J. PHYS. CHEM. REF. DATA 17, 887 (1988) ! + +# Reaction 285 +reaction('C3H6 + CH3O <=> C3H5-A + CH3OH', [8.400000e+10, 0.0, 2600.0]) +# \AUTHOR: !\REF: BILL ! +# DC C3H6+CH3O2<=>C3H5-A+CH3O2H 7.680E-002 4.403 13547.2 !\AUTHOR: !\REF: ANALOGY TO C3H6+HO2 ! +# DC C3H6+C2H5<=>C3H5-A+C2H6 1.000E+011 0.000 9800.0 !\AUTHOR: !\REF: ALLARA, D. L. AND SHAW, R., J. PHYS. CHEM. REF. DATA 9, 523 (1980) ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\O +# ______________________________________________________________________________ +# C3H6+O<=>C2H5+HCO 7.450E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 ! +# C3H6+O=>CH2CO+CH3+H 3.050E+006 1.880 183.0 !\AUTHOR: !\REF: ANALOGY WITH C2H4 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\H +# ______________________________________________________________________________ +# PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ +# PLOG/ 100.0000 7.240E+026 -4.210 6825.0/ + +# Reaction 286 +pdep_arrhenius('C3H6 + H <=> C2H4 + CH3', + [(0.0013, 'atm'), 1.540000e+09, 1.35, 2542.0], + [(0.04, 'atm'), 7.880000e+10, 0.87, 3599.6], + [(1.0, 'atm'), 2.670000e+12, 0.47, 5431.1], + [(10.0, 'atm'), 9.250000e+22, -2.6, 12898.0], + [(100.0, 'atm'), 1.320000e+23, -2.42, 16500.0], + options='duplicate') +# \AUTHOR: !\REF: CURRAN EST ! + +# Reaction 287 +pdep_arrhenius('C3H6 + H <=> C2H4 + CH3', + [(0.0013, 'atm'), 1.000000e-10, 0.0, 0.0], + [(0.04, 'atm'), 1.000000e-10, 0.0, 0.0], + [(1.0, 'atm'), 1.000000e-10, 0.0, 0.0], + [(10.0, 'atm'), 1.240000e+05, 2.52, 3679.1], + [(100.0, 'atm'), 2.510000e+03, 2.91, 3980.9], + options='duplicate') +# \AUTHOR: !\REF: CURRAN EST ! + +# Reaction 288 +pdep_arrhenius('C3H6 + H <=> IC3H7', + [(0.0013, 'atm'), 1.350000e+44, -10.68, 8196.4], + [(0.04, 'atm'), 2.110000e+57, -14.23, 15147.0], + [(1.0, 'atm'), 3.260000e+61, -14.94, 20161.0], + [(10.0, 'atm'), 5.300000e+56, -13.12, 20667.0], + [(100.0, 'atm'), 1.110000e+50, -10.8, 20202.0], + options='duplicate') +# \AUTHOR: !\REF: CURRAN EST ! + +# Reaction 289 +pdep_arrhenius('C3H6 + H <=> IC3H7', + [(0.0013, 'atm'), 2.170000e+130, -32.58, 136140.0], + [(0.04, 'atm'), 2.250000e+29, -5.84, 4241.9], + [(1.0, 'atm'), 1.060000e+30, -5.63, 5613.4], + [(10.0, 'atm'), 6.110000e+26, -4.44, 5182.3], + [(100.0, 'atm'), 2.730000e+23, -3.26, 4597.0], + options='duplicate') +# \AUTHOR: !\REF: CURRAN EST ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\HO2 +# ______________________________________________________________________________ + +# Reaction 290 +pdep_arrhenius('C3H6 + HO2 <=> IC3H7 + O2', + [(0.013, 'atm'), 1.020000e+07, 1.16, 10273.0], + [(0.9869, 'atm'), 1.310000e+20, -2.58, 19078.0], + [(9.87, 'atm'), 4.140000e+28, -4.92, 26212.0], + [(98.69, 'atm'), 8.870000e+22, -3.09, 26586.0]) +# \AUTHOR: !\REF: WARNING ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_DECOMPOSITION +# ______________________________________________________________________________ +# ! WARNING: PART OF PROPYNE/ALLENE+H PES SO HAS BEEN LOCATED THERE TO KEEP RATE CONSTANTS TOGETHER +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_ABSTRACTION +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_RECOMB +# ______________________________________________________________________________ + +# Reaction 291 +reaction('C3H5-A + C2H5 <=> C2H4 + C3H6', [4.000000e+11, 0.0, 0.0]) +# \AUTHOR: !\REF:DAGAUT, P. ET AL., CST 71, 111(1990). ! + +# Reaction 292 +reaction('C3H5-A + HCO <=> C3H6 + CO', [6.000000e+13, 0.0, 0.0]) +# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O +# ______________________________________________________________________________ +# DC C3H5-A+O<=>C2H3CHO+H 6.000E+013 0.000 0.0 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+OH +# ______________________________________________________________________________ +# DC C3H5-A+OH=>C2H3CHO+H+H 5.300E+037 -6.710 29306.0 !\AUTHOR: !\REF:TSANG, W. J.PHYS.CHEM.REF.DATA 1991, 20, 221. ! +# DC PLOG/ 0.1000 5.300E+037 -6.710 29306.0/ +# DC PLOG/ 1.0000 4.200E+032 -5.160 30126.0/ +# DC PLOG/ 10.0000 1.600E+020 -1.560 26330.0/ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 +# ______________________________________________________________________________ + +# Reaction 293 +pdep_arrhenius('C3H5-A + O2 <=> CH3CO + CH2O', + [(1.0, 'atm'), 1.190000e+15, -1.01, 20128.0], + [(10.0, 'atm'), 7.140000e+15, -1.21, 21046.0]) +# \AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! +# DC C3H5-A+O2<=>C2H3CHO+OH 1.820E+013 -0.410 22859.0 !\AUTHOR: !\REF:LASKIN ET AL. IJCK 32 589-614 2000 ! +# DC PLOG/ 1.0000 1.820E+013 -0.410 22859.0/ +# DC PLOG/ 10.0000 2.470E+013 -0.450 23017.0/ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_HO2 +# ______________________________________________________________________________ +# C3H5-A+HO2<=>AC3H5OOH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 +# PLOG/ 0.0100 1.910E+031 -7.230 1336.2/ +# PLOG/ 0.1000 6.310E+042 -10.300 5568.9/ +# PLOG/ 1.0000 1.030E+045 -10.600 7851.5/ +# PLOG/ 10.0000 2.790E+037 -7.920 6497.9/ +# PLOG/ 100.0000 1.440E+032 -6.010 6053.6/ +# DC C3H5-A+HO2<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 +# DC PLOG/ 0.0100 1.090E+000 3.010 -3421.1/ +# DC PLOG/ 0.1000 6.350E+001 2.500 -2341.4/ +# DC PLOG/ 1.0000 6.050E+005 1.390 595.1/ +# DC PLOG/ 10.0000 3.100E+005 1.590 2677.6/ +# DC PLOG/ 100.0000 5.070E-005 4.590 927.5/ +# AC3H5OOH<=>C2H3CHO+H2O 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 +# PLOG/ 0.0100 1.990E+050 -12.700 53531.9/ +# PLOG/ 0.1000 4.720E+047 -11.500 54360.9/ +# PLOG/ 1.0000 1.500E+040 -8.840 53179.2/ +# PLOG/ 10.0000 2.540E+028 -5.000 49919.4/ +# PLOG/ 100.0000 1.480E+016 -1.120 45949.3/ +# AC3H5OOH<=>C3H5O+OH 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 +# PLOG/ 0.0100 1.490E+058 -13.900 54266.9/ +# PLOG/ 0.1000 1.800E+054 -12.400 54193.8/ +# PLOG/ 1.0000 3.360E+046 -9.810 52468.5/ +# PLOG/ 10.0000 2.390E+036 -6.540 49429.0/ +# PLOG/ 100.0000 1.280E+027 -3.610 46333.1/ +# DC C2H3+CH2O<=>C2H3CHO+H 1.000E+011 0.000 0.0 !\AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 +# DC PLOG/ 0.0010 2.600E+004 2.260 1510.3/ +# DC PLOG/ 0.0100 5.130E+004 2.170 1675.5/ +# DC PLOG/ 0.1000 3.990E+005 1.910 2218.3/ +# DC PLOG/ 1.0000 1.750E+007 1.450 3428.0/ +# DC PLOG/ 10.0000 1.350E+009 0.933 5173.0/ +# DC PLOG/ 100.0000 2.240E+011 0.357 8001.3/ +# DC PLOG/ 1000.0000 6.010E+005 2.090 7895.6/ + +# Reaction 294 +pdep_arrhenius('C2H3 + CH2O <=> C2H4 + HCO', + [(0.001, 'atm'), 1.110000e+07, 1.09, 1807.2], + [(0.01, 'atm'), 2.470000e+07, 0.993, 1994.9], + [(0.1, 'atm'), 2.470000e+08, 0.704, 2596.2], + [(1.0, 'atm'), 1.420000e+10, 0.209, 3934.2], + [(10.0, 'atm'), 3.450000e+13, -0.726, 6944.3], + [(100.0, 'atm'), 3.310000e+14, -0.866, 10965.7], + [(1000.0, 'atm'), 1.650000e+01, 3.17, 9399.8]) +# \AUTHOR: !\REF:FRANKLIN C GOLDSMITH J. PHYS. CHEM. A, 2012, 116 (13), PP 3325?346 +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+CH3O2 +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\OH +# ______________________________________________________________________________ +# C3H6+OH<=>C3H6OH1-2 5.100E+054 -20.700 32402.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 ! +# PLOG/ 0.0013 2.300E+078 -20.700 32402.0/ +# PLOG/ 0.0100 2.740E+077 -20.000 33874.0/ +# PLOG/ 0.0130 1.070E+076 -19.580 32874.0/ +# PLOG/ 0.0250 3.680E+073 -18.790 31361.0/ +# PLOG/ 0.1000 1.040E+068 -17.010 27909.0/ +# PLOG/ 0.1315 7.230E+066 -16.640 27162.0/ +# PLOG/ 1.0000 1.950E+059 -14.170 23079.0/ +# PLOG/ 10.0000 7.580E+053 -12.230 22976.0/ +# PLOG/ 100.0000 1.430E+048 -10.230 23772.0/ +# DUP +# C3H6+OH<=>C3H6OH1-2 1.420E+036 -15.840 11594.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 ! +# PLOG/ 0.0013 6.410E+059 -15.840 11594.0/ +# PLOG/ 0.0100 7.280E+059 -15.510 12898.0/ +# PLOG/ 0.0130 2.790E+059 -15.340 12913.0/ +# PLOG/ 0.0250 2.650E+058 -14.930 12936.0/ +# PLOG/ 0.1000 1.350E+056 -14.040 12945.0/ +# PLOG/ 0.1315 3.980E+055 -13.850 12887.0/ +# PLOG/ 1.0000 1.550E+050 -12.040 11493.0/ +# PLOG/ 10.0000 6.410E+041 -9.350 8921.0/ +# PLOG/ 100.0000 2.300E+032 -6.310 6088.0/ +# DUP +# C3H6+OH<=>C3H6OH2-1 5.100E+054 -20.700 32402.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 ! +# PLOG/ 0.0013 2.140E+059 -15.840 11594.0/ +# PLOG/ 0.0100 2.430E+059 -15.510 12898.0/ +# PLOG/ 0.0130 9.300E+058 -15.340 12913.0/ +# PLOG/ 0.0250 8.830E+057 -14.930 12936.0/ +# PLOG/ 0.1000 4.500E+055 -14.040 12945.0/ +# PLOG/ 0.1315 1.330E+055 -13.850 12887.0/ +# PLOG/ 1.0000 5.180E+049 -12.040 11493.0/ +# PLOG/ 10.0000 2.140E+041 -9.350 8921.0/ +# PLOG/ 100.0000 7.650E+031 -6.310 6088.0/ +# DUP +# C3H6+OH<=>C3H6OH2-1 1.420E+036 -15.840 11594.0 !\AUTHOR: !\REF: ZADOR PHYS. CHEM. CHEM. PHYS., 2009, 11, 11040?1053 ! +# PLOG/ 0.0013 7.680E+077 -20.700 32402.0/ +# PLOG/ 0.0100 9.130E+076 -20.000 33874.0/ +# PLOG/ 0.0130 3.550E+075 -19.580 32874.0/ +# PLOG/ 0.0250 1.230E+073 -18.790 31361.0/ +# PLOG/ 0.1000 3.450E+067 -17.010 27909.0/ +# PLOG/ 0.1315 2.410E+066 -16.640 27162.0/ +# PLOG/ 1.0000 6.500E+058 -14.170 23079.0/ +# PLOG/ 10.0000 2.530E+053 -12.230 22976.0/ +# PLOG/ 100.0000 4.780E+047 -10.230 23772.0/ +# DUP +# ============================================================================== +# \SUBSPECIES: \C3H5OH +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_O2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \C3H5OH +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \C3H6OH2-1/C3H6OH2-1 +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# CH3COCH3+H<=>C3H6OH2-1 8.000E+012 0.000 9500.0 !\AUTHOR: !\REF:NATARAJAN & BHASKARAN SYMP. INTL. SHOCK 13 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA +# ______________________________________________________________________________ +# C3H6OH2-1+O2<=>CH3COCH3+HO2 1.500E+012 0.000 5000.0 !\AUTHOR: !\REF:!\MIYOSHI, A; MATSUI, H; WASHIDA, N.; J. PHYS. CHEM. 1990, 94, 3016 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 +# ______________________________________________________________________________- +# C3H6OH1-2+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. ! +# C3H6OH2-1+O2<=>HOC3H6O2 1.200E+011 0.000 -1100.0 !\AUTHOR: !\ WILK, CERNANSKY, PITZ, AND WESTBROOK, C&F 1988. ! +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_CAT_ISO \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\H \A \N \EA +# ______________________________________________________________________________ + +# Reaction 295 +pdep_arrhenius('C2H2 + CH3 <=> C3H5-A', + [(0.1, 'atm'), 8.200000e+53, -13.32, 33200.0], + [(1.0, 'atm'), 2.680000e+53, -12.82, 35730.0], + [(2.0, 'atm'), 3.640000e+52, -12.46, 36127.0], + [(5.0, 'atm'), 1.040000e+51, -11.89, 36476.0], + [(10.0, 'atm'), 4.400000e+49, -11.4, 36700.0], + [(100.0, 'atm'), 3.800000e+44, -9.63, 37600.0]) +# \AUTHOR: !\REF:DAVIS AND LAW J. PHYS. CHEM. A 1999, 103, 5889-589 ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\O \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ +# CH3CHCHO<=>C2H3CHO+H 4.164E+012 -0.020 32410.0 !\AUTHOR: !\REF: PELUCCHI ECM 2013 ! +# \MISC +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\CH2 \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \C3H3 +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+HO2 \A \N \EA +# ______________________________________________________________________________ +# \C2HCHO +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_RECOMB\H \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_RECOMB\OH \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \C3H2 +# ============================================================================== +# ============================================================================== +# \ENDSUBSPECIES: \C3H2 +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA +# ______________________________________________________________________________ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: C3H4-A/C3H4-P +# ------------------------------------------------------------------------------ +# ============================================================================== +# \SUBSPECIES: \CH3CHCO +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_LUMPED \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \CH3CHCO +# ============================================================================== +# ------------------------------------------------------------------------------ +# \SUBMECH: \CH3COCH3 +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# DC CH3COCH3<=>CH3CO+CH3 2.050E+058 -12.796 100030.1 !\AUTHOR: !\REF: SAXENA ET AL. PROCEEDINGS. 32 123-130 (2009) ! +# DC PLOG/ 0.0100 2.050E+058 -12.796 100030.1/ +# DC PLOG/ 0.1000 3.300E+051 -10.574 98221.2/ +# DC PLOG/ 1.0000 1.310E+042 -7.657 94660.6/ +# DC PLOG/ 10.0000 2.160E+033 -4.989 90916.5/ +# DC PLOG/ 100.0000 9.400E+028 -3.669 89022.8/ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 \A \N \EA +# ______________________________________________________________________________ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \CH3COCH3 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C2H3CHO +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# DC C2H3+HCO<=>C2H3CHO 1.810E+013 0.000 0.0 !\AUTHOR: !\REF:ESTIMATE ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +# ______________________________________________________________________________ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: CH3COCH3 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C2H5CHO +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ALPHA_SCISSION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_H_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R+O2 \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \PC4H9O2 +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \KHP_DECOMP \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2_QOOH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \SC4H9O2 +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2+RH_RO2H_R \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2+RO2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2+R_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \KHP_DECOMP \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2+QOOH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2+ALKENE_HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \QOOH_ALKENE_HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \QOOH_CYC_ETH_OH \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \C4_CYC_ETH +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \LUMPED_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# \\WARNING: KPS, 22/07/2015 THESE SPECIES HAVE BEEN MOVED FROM KUIWENS C6/C7 MECHANISM +# ============================================================================== +# \ENDSUBSPECIES: \C4_CYC_ETH +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \QOOH_DECOMP \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \QOOH+O2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \O2QOOH_ALKENEKHP_HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \O2QOOH_POOH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \POOH_PRODUCTS1 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \POOH_PRODUCTS2 \A \N \EA +# ______________________________________________________________________________ +# C4H71-1,2OOH<=>NC4KET12+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! +# C4H71-1,3OOH<=>NC4KET13+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! +# C4H72-1,2OOH<=>NC4KET21+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! +# C4H71-1,4OOH<=>NC4KET14+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! +# C4H72-2,3OOH<=>NC4KET23+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! +# C4H72-2,4OOH<=>NC4KET24+OH 9.000E+014 0.000 1500.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \ALKENEKHP_DECOMP \A \N \EA +# ______________________________________________________________________________ +# 16_03!C4H71-4OOH=>CH2O+C3H5-A+OH 1.500E+016 0.000 42000.0 !\AUTHOR: !\REF:Miyoshi A/2 compared to R+O2 080415A ! +# ______________________________________________________________________________ +# \REACTIONCLASS: \KHP_DECOMP \A \N \EA +# ______________________________________________________________________________ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \C4H10 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \IC4H10 +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ISOMERISATION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_RO2 \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \TC4H9O +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_O2 \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \TC4H9O +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \IC4H9O +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_BETA_SCISSION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \IC4H9O +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \IC3H7CHO\IC4H8O\SC4H7OH-I +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \TC3H6CHO +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_RH_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_O2_RO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_HO2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_OH_TERMINATION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \IC3H5CHO +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \IC3H5CHO +# ============================================================================== +# ============================================================================== +# \ENDSUBSPECIES: \TC3H6CHO +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \SC4H7OH-I +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_CAT_ISO \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \SC4H7OH-I +# ============================================================================== +# ============================================================================== +# \ENDSUBSPECIES: \IC3H7CHO\IC4H8O +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_O2_ALKENE_HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_O2_RO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2_ALKENE_HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2_QOOH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \QOOH_DECOMP \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \CC4H8O +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \CC4H8O +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \QOOH_O2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \O2QOOH_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \POOH_DECOMP \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \IC4KETII\IC4KETIT +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: IC4KETII\IC4KETIT +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2_RO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RO2_R \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \IC4H9O2H +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \TC4H9O2H +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \IC4H10 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \IC4H8 +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RA_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_CH3O2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_IC4H7O2_PRODUCCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_RO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RS_R_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RS_O2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RA_O2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RAO2_ISOMERISATION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RAO2_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RAO2_ISOMERISATION_PRODUCTS_DECOMP \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RAO2_RAO2 \A \N \EA +# ______________________________________________________________________________ +# IC4H8+HO2<=>IC4H7+H2O2 DIVIDED BY 2 +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +# ______________________________________________________________________________ +# PLOG/ 100.0000 -6.450E+031 -5.851 8177.8/ +# DIVIDED BY 3 TO HAVE BETTER PREDICTION OF PROPENE IN FR +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \ROH_O2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \O2ROH_O2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH +# ============================================================================== +# ============================================================================== +# \ENDSUBSPECIES: \C2CY(COC)OH\CCY(CCO)COH\CCY(CCO)COH\CCY(CCOC)OH +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \IC4H7OH +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# \IC4H6OH +# \IC4H7O +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# \\WARNING: OTHER IC4H7O DECOMPOSITIONS ARE IN THE IC4H8 MECAHNISM +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_ABSCRACTION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \IC4H7OH +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \IC3H6OHCHO +# ============================================================================== +# ============================================================================== +# \ENDSUBSPECIES: \IC3H6OHCHO +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \TC3H6OH +# ============================================================================== +# ============================================================================== +# \ENDSUBSPECIES: \TC3H6OH +# ============================================================================== +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \IC4H8 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C4H8-1\C4H8-2 +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ + +# Reaction 296 +falloff_reaction('C3H5-A + CH3 (+ M) <=> C4H8-1 (+ M)', + kf=[1.000000e+14, -0.32, -262.3], + kf0=[3.910000e+60, -12.81, 6250.0], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.104, T3=1606.0, T1=60000.0, T2=6118.4)) +# \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917 + +# Reaction 297 +falloff_reaction('C2H5 + C2H3 (+ M) <=> C4H8-1 (+ M)', + kf=[1.500000e+13, 0.0, 0.0], + kf0=[1.550000e+56, -11.79, 8984.5], + efficiencies='CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0', + falloff=Troe(A=0.198, T3=2277.9, T1=60000.0, T2=5723.2)) +# \AUTHOR: !\REF: Yijun Zhang et al. Combustion and Flame 159 (2012) 905C917 +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# *******************************************ABSTRACTION BY OH****************************************! +# **************************************** ABSTRACTION BY HO2******************************************! +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RA_HO2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RA_RO2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RA_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RA_RA_RECOMBINATION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RP_O2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RSP_O2 \A \N \EA +# ______________________________________________________________________________ +# 16_03!C2H3CHO+CH3<=>C4H7O1-1 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 +# ______________________________________________________________________________ +# \REACTIONCLASS: \RSV_O2 \A \N \EA +# ______________________________________________________________________________ +# 16_03!CH2CO+C2H5<=>C4H7O1-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 +# 16_03!CH3CHCO+CH3<=>C4H7O2-2 7.26E+03 2.43 8960 !FROM PRAJAKTA PARAB'S CALCULATION FOR CH2CO+CH3<=>CH3COCH2 +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +# ______________________________________________________________________________ +# *******************************************H ADDITION*********************************************! + +# Reaction 298 +pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5', + [(0.001, 'atm'), 2.550000e+06, 1.93, 5564.0], + [(0.01, 'atm'), 5.560000e+06, 1.83, 5802.0], + [(0.1, 'atm'), 1.210000e+09, 1.18, 7472.0], + [(1.0, 'atm'), 9.470000e+16, -1.03, 13413.0], + [(10.0, 'atm'), 4.500000e+28, -4.24, 23618.0], + [(100.0, 'atm'), 7.020000e+32, -5.22, 31754.0], + options='duplicate') +# \AUTHOR: !\REF: ! +# FIT FROM 500-2000 K ERROR IN FIT 2% +# FIT FROM 500-2000 K ERROR IN FIT 2% +# FIT FROM 500-2000 K ERROR IN FIT 1% +# FIT FROM 500-2000 K ERROR IN FIT 6% +# FIT FROM 500-2000 K ERROR IN FIT 7% +# FIT FROM 500-2000 K ERROR IN FIT 18% + +# Reaction 299 +pdep_arrhenius('C4H8-1 + H <=> C2H4 + C2H5', + [(0.001, 'atm'), 3.450000e+07, 1.81, 2263.0], + [(0.01, 'atm'), 8.060000e+07, 1.71, 2522.0], + [(0.1, 'atm'), 1.180000e+10, 1.1, 4077.0], + [(1.0, 'atm'), 6.020000e+15, -0.49, 8452.0], + [(10.0, 'atm'), 7.580000e+21, -2.14, 14245.0], + [(100.0, 'atm'), 2.290000e+21, -1.87, 17243.0], + options='duplicate') +# \AUTHOR: !\REF: ! +# FIT FROM 500-2000 K ERROR IN FIT 0% +# FIT FROM 500-2000 K ERROR IN FIT 0% +# FIT FROM 500-2000 K ERROR IN FIT 2% +# FIT FROM 500-2000 K ERROR IN FIT 5% +# FIT FROM 500-2000 K ERROR IN FIT 6% +# FIT FROM 500-2000 K ERROR IN FIT 15% + +# Reaction 300 +pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3', + [(0.001, 'atm'), 7.830000e+09, 1.17, 1442.0], + [(0.01, 'atm'), 3.390000e+10, 1.0, 1895.0], + [(0.1, 'atm'), 3.700000e+13, 0.14, 4127.0], + [(1.0, 'atm'), 4.570000e+19, -1.54, 9061.0], + [(10.0, 'atm'), 8.570000e+23, -2.66, 14140.0], + [(100.0, 'atm'), 1.320000e+20, -1.46, 15383.0], + options='duplicate') +# \AUTHOR: !\REF: ! +# FIT FROM 500-2000 K ERROR IN FIT 0% +# FIT FROM 500-2000 K ERROR IN FIT 1% +# FIT FROM 500-2000 K ERROR IN FIT 3% +# FIT FROM 500-2000 K ERROR IN FIT 5% +# FIT FROM 500-2000 K ERROR IN FIT 7% +# FIT FROM 500-2000 K ERROR IN FIT 20% + +# Reaction 301 +pdep_arrhenius('C4H8-1 + H <=> C3H6 + CH3', + [(0.001, 'atm'), 1.800000e+06, 1.76, 5900.0], + [(0.01, 'atm'), 3.460000e+06, 1.68, 6100.0], + [(0.1, 'atm'), 4.020000e+08, 1.1, 7574.0], + [(1.0, 'atm'), 1.210000e+16, -0.99, 13175.0], + [(10.0, 'atm'), 7.140000e+27, -4.23, 23319.0], + [(100.0, 'atm'), 1.000000e+33, -5.49, 31922.0], + options='duplicate') +# \AUTHOR: !\REF: ! +# FIT FROM 500-2000 K ERROR IN FIT 2% +# FIT FROM 500-2000 K ERROR IN FIT 2% +# FIT FROM 500-2000 K ERROR IN FIT 1% +# FIT FROM 500-2000 K ERROR IN FIT 5% +# FIT FROM 500-2000 K ERROR IN FIT 7% +# FIT FROM 500-2000 K ERROR IN FIT 18% +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \PC4H8OH-2_O2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \SC4H8OH-1_O2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \SC4H8OH-3_O2_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA +# ______________________________________________________________________________ + +# Reaction 302 +reaction('C4H8-1 + O => CH2CO + C2H5 + H', [3.050000e+06, 1.88, 183.0]) +# \AUTHOR: !\REF:ANALOGY WITH C3H6+O +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\HO2 \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\RO2 \A \N \EA +# ______________________________________________________________________________ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \C4H8-1\C4H8-2 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C4H6 +# \MECHCOMMENTS: KPS, 22/07/2015 TWO ABSTRACTION REACTIONS FROM C4H6 ARE DEFINED IN THE WRONG DIRECTION. THERE APPEARS TO BE MANY MANY INCONSITENCIES FOR THE DECOMPOSITION OF C4H7 AND C4H5 RADICALS: TREAT ALL OR NONE AS PRESSURE-DEPENDENT?? +# \MECHWARNINGS: C4H4O IS STILL BEING USED FOR FURAN/VINYL KETENE +# \MECHWARNINGS: KPS, 03/08/2015 CH3CHCHCHO HAS BEEN RENAMED SC3H5CHO BY SOMEONE IN BASEMECH_2907_C7.INP THIS CHANGE MUST BE DISCUSSED. +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\H \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\O \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_ADDITION\HO2 \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \C2H3CHOCH2\C4H6O25\C4H6O23 +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \FURAN +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: FURAN +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# \C2 +# ______________________________________________________________________________ +# \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA +# ______________________________________________________________________________ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \C4H6 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C4H612 +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \H_CAT_ISO \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA +# ______________________________________________________________________________ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \C4H612 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C4H6-2 +# \MECHCOMMENTS: 2-BUTYNE SUBMECHANISM HAS LITTLE TO NO CHEMISTRY. 1-BUTYNE IS COMPLETELY ABSENT. KPS UPDATED MANY REACTIONS IN C4 MECHANISM AS PART OF FURANS WORK. THIS SHOULD BE INCORPORATED INTO MECHANISM WITH CWZ/YL WORK +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \C4H6-2 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C4H4 +# \MECHCOMMENTS: THE C3H3+HCCO REACTION IS HARD TO FIND A LOCATION FOR. DOES THIS REACTION PROCEED THROUGH 1,3,4-PENTATRIENE-1-ONE? KPS HAS CHEMISTRY IN FURANS MECHANISM. +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\O \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_R_PRODUCTS \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \MISCELLANEOUS \A \N \EA +# ______________________________________________________________________________ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \C4H4 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C4H2 +# \MECHCOMMENTS: +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\OH \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \AROMATIC_GROWTH \A \N \EA +# ______________________________________________________________________________ +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \C4H2 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \NC3H7CHO +# \MECHCOMMENTS: THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4/C5 INTERMEDIATES. MATTEO PELUCCHI ALDEHYDES MECHANISMS NEED TO BE INCORPORATED. +# \MECHCOMMENTS: NAMING SCHEMES FOR PELUCCHI ALDEHYDE CHEMISTRY MAY BE DIFFERENT IN HIS MECHANISM +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_DECOMP \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \SUBSPECIES: \C2H5CHCO +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \C2H5CHCO +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \SC3H5CHO +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RH_R_ABSTRACTION \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_DECOMPOSITION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \SC3H5CHO +# ============================================================================== +# ============================================================================== +# \SUBSPECIES: \C2H3COCH3 +# ============================================================================== +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION \A \N \EA +# ______________________________________________________________________________ +# ============================================================================== +# \ENDSUBSPECIES: \C2H3COCH3 +# ============================================================================== +# ------------------------------------------------------------------------------ +# \ENDSUBMECH: \NC3H7CHO +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# \SUBMECH: \C2H5COCH3 +# \MECHCOMMENTS: KPS, 22/07/2015 THIS SUBMECH IS COMPLETELY STAND-ALONE WITHIN THE C4 MODULE, THIS SPECIES IS NOT FORMED FROM ANY C4 INTERMEDIATES. IS THERE ANY REQUIREMENT TO HAVE IT IN? +# \MECHCOMMENTS: KPS HAS MORE DETAILED CHEMISTRY FOR C2H3COCH3 (METHYL VINYL KETONE) IN HIS FURANS MECHANISMS. +# \MECHWARNINGS: +# ------------------------------------------------------------------------------ +# ______________________________________________________________________________ +# \REACTIONCLASS: \UNIMOL \A \N \EA +# ______________________________________________________________________________ +# \\WARNING: REACTION CLASS MISSING? +# ______________________________________________________________________________ +# \REACTIONCLASS: \RADICAL_ADDITION\H \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_DECOMP \A \N \EA +# ______________________________________________________________________________ +# ______________________________________________________________________________ +# \REACTIONCLASS: \R_O2 \A \N \EA +# ______________________________________________________________________________ +# no NC5H12 +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# ------------------------------------------------------------------------------ +# Ethanol sub-mech +# REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 +# REF:CURRAN, FIT TO NIST DATABASE +# REF:JUAN LI'S PHD THESIS +# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) +# REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167174 +# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) +# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) +# REF:TAYLOR ET AL. 1996 +# REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA +# REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, +# REF:EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION +# REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 +# REF:JU-XIANG SHAO THEOR CHEM ACC (2011) 128:341-348 +# REF:CHANGED PRODUCTS FROM CH3+HCO +# REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 +# REF:ESTIMATED FROM CW ZHOU BUTANOL+OH +# REF:ANAOLGY WITH C2H5OH+HO2 +# REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 +# REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 +# REF:1/ 2 OF C4H10+C2H5 +# REF:ESTIMATE +# REF:CURRAN, FIT TO NIST DATABASE +# REF:WKM CALCULATION. +# REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 +# FORMIC ACID CATALYZED KETO-ENOL ISOMERIZATION +# \REACTIONCLASS: \AROMATIC_GROWTH not added +# !!!end of aramco 2.0 +# Ethanol sub-mech + +# Reaction 303 +reaction('C2H5 + O <=> CH3CHO + H', [1.100000e+14, 0.0, 0.0]) + +# Reaction 304 +pdep_arrhenius('C2H5 + O2 <=> CH3CHO + OH', + [(0.04, 'atm'), 4.908000e-06, 4.76, 254.3], + [(1.0, 'atm'), 6.803000e-02, 3.57, 2643.0], + [(10.0, 'atm'), 8.265000e+02, 2.41, 5285.0]) + +# Reaction 305 +falloff_reaction('CH3CHO (+ M) <=> CH3 + HCO (+ M)', + kf=[2.450000e+22, -1.74, 86355.0], + kf0=[1.030000e+59, -11.3, 95912.5], + falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0)) + +# Reaction 306 +falloff_reaction('CH3CHO (+ M) <=> CH4 + CO (+ M)', + kf=[2.720000e+21, -1.74, 86355.0], + kf0=[1.144000e+58, -11.3, 95912.5], + falloff=Troe(A=0.00249, T3=718.1, T1=6.089, T2=3780.0)) +# REF:HARDING J. PHYS. CHEM., VOL. 114, NO. 2, 2010 + +# Reaction 307 +reaction('CH3CHO + H <=> CH3CO + H2', [6.550000e+04, 2.58, 1220.0]) +# DC CH3CHO+H<=>CH2CHO+H2 2.720E+003 3.100 5210.0 +# REF:CURRAN, FIT TO NIST DATABASE + +# Reaction 308 +reaction('CH3CHO + O <=> CH3CO + OH', [5.940000e+12, 0.0, 1868.0]) +# REF:JUAN LI'S PHD THESIS + +# Reaction 309 +reaction('CH3CHO + OH <=> CH3CO + H2O', [3.370000e+12, 0.0, -619.0]) +# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) + +# Reaction 310 +reaction('CH3CHO + O2 <=> CH3CO + HO2', [3.010000e+13, 0.0, 39150.0]) +# REF: GUPTE ET AL.,PROC COMBUST INST 31 (2007) 167174 + +# Reaction 311 +reaction('CH3CHO + CH3 <=> CH3CO + CH4', [7.080000e-04, 4.58, 1966.0]) +# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) + +# Reaction 312 +reaction('CH3CHO + HO2 <=> CH3CO + H2O2', [3.010000e+12, 0.0, 11920.0]) +# REF:BAULCH ET AL., J. PHYS. CHEM. REF DATA, 21:411 (1992) +# REF:TAYLOR ET AL. 1996 +# DC! CH3CHO+OH<=>CH3+HOCHO 3.000E+015 -1.076 0.0 +# DC CH3CHO+OH<=>CH2CHO+H2O 1.720E+005 2.400 815.0 + +# Reaction 313 +pdep_arrhenius('C2H4 + OH <=> CH3CHO + H', + [(0.01, 'atm'), 2.370000e-07, 5.3, -2050.6], + [(0.025, 'atm'), 8.730000e-05, 4.57, -618.0], + [(0.1, 'atm'), 4.030000e-01, 3.54, 1881.7], + [(1.0, 'atm'), 2.380000e-02, 3.91, 1722.7], + [(10.0, 'atm'), 8.250000e+08, 1.01, 10507.3], + [(100.0, 'atm'), 6.800000e+09, 0.81, 13867.3]) +# REF:ETHENOL CHEMISTRY FROM CURRAN/ YASUNAGA +# REF:ENOL+H RAO |J. PHYS. CHEM. A 2011, 115, 1602-1608, +# REF:EXCEPT FOR SC2H4OH CHANNEL KEPT WKM CALCULATION +# REF:DA SILVA BOZZELLI CHEMICAL PHYSICS LETTERS 483 (2009) 25-29 +# REF:JU-XIANG SHAO THEOR CHEM ACC (2011) 128:341-348 +# REF:CHANGED PRODUCTS FROM CH3+HCO + +# Reaction 314 +pdep_arrhenius('C2H5OH <=> C2H4 + H2O', + [(0.001, 'atm'), 3.410000e+59, -14.2, 83672.6], + [(0.01, 'atm'), 2.620000e+57, -13.3, 85262.2], + [(0.1, 'atm'), 1.650000e+52, -11.5, 84745.6], + [(1.0, 'atm'), 5.230000e+43, -8.9, 81506.7], + [(10.0, 'atm'), 4.590000e+32, -5.6, 76062.4], + [(100.0, 'atm'), 3.840000e+20, -2.06, 69465.5]) + +# Reaction 315 +pdep_arrhenius('C2H5OH <=> C2H5 + OH', + [(0.001, 'atm'), 8.100000e+46, -11.3, 111053.4], + [(0.01, 'atm'), 1.860000e+56, -13.5, 107238.4], + [(0.1, 'atm'), 4.650000e+63, -15.0, 109622.8], + [(1.0, 'atm'), 4.460000e+65, -14.9, 112345.0], + [(10.0, 'atm'), 2.790000e+61, -13.4, 113080.2], + [(100.0, 'atm'), 6.170000e+51, -10.3, 109940.7]) + +# Reaction 316 +reaction('C2H5OH + O2 <=> SC2H4OH + HO2', [1.500000e+13, 0.0, 50150.0]) +# REF:SIVARAMAKRISHNAN J. PHYS. CHEM. A, VOL. 114, NO. 35, 2010 + +# Reaction 317 +reaction('C2H5OH + H <=> SC2H4OH + H2', [8.790000e+03, 2.68, 2910.0]) + +# Reaction 318 +reaction('C2H5OH + OH <=> SC2H4OH + H2O', [7.520000e+04, 2.49, -1474.0]) +# MITTAL 2014 +# Test_14 by Yang Li-----------------------------------------------------------------------------------! +# !REF:ESTIMATED FROM CW ZHOU BUTANOL+OH +# C2H5OH+HO2<=>SC2H4OH+H2O2 1.230E-004 5.260 7475.1 !MITTAL 2014 !Adamu was 2.45e-5 + +# Reaction 319 +reaction('C2H5OH + HO2 <=> SC2H4OH + H2O2', [7.000000e-05, 5.26, 7475.1]) +# Test_14 by Yang Li-----------------------------------------------------------------------------------! +# REF:ANAOLGY WITH C2H5OH+HO2 +# REF:WU ET AL., J. PHYS. CHEM. A 2007, 111, 6693-6703 + +# Reaction 320 +reaction('C2H5OH + O <=> SC2H4OH + OH', [1.450000e+05, 2.47, 876.0]) +# REF:XU, Z.F. ET AL., J. CHEM. PHYS. 120,6593-6599, 2004 + +# Reaction 321 +reaction('C2H5OH + CH3 <=> SC2H4OH + CH4', [1.993000e+01, 3.37, 7634.0]) +# REF:1/ 2 OF C4H10+C2H5 +# REF:ESTIMATE +# DC C2H5OH+C2H5<=>SC2H4OH+C2H6 5.000E+010 0.000 10400.0 +# REF:CURRAN, FIT TO NIST DATABASE +# REF:WKM CALCULATION. + +# Reaction 322 +pdep_arrhenius('SC2H4OH <=> CH3CHO + H', + [(0.001, 'atm'), 5.690000e+52, -13.38, 45049.0], + [(0.01, 'atm'), 3.290000e+56, -14.12, 48129.0], + [(0.1, 'atm'), 8.580000e+57, -14.16, 50743.0], + [(1.0, 'atm'), 5.360000e+55, -13.15, 51886.0], + [(10.0, 'atm'), 1.660000e+48, -10.64, 50297.0], + [(20.0, 'atm'), 8.260000e+44, -9.59, 49218.0], + [(50.0, 'atm'), 1.010000e+40, -8.06, 47439.0], + [(100.0, 'atm'), 1.100000e+36, -6.84, 45899.0]) +# REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 + +# Reaction 323 +pdep_arrhenius('SC2H4OH + O2 <=> CH3CHO + HO2', + [(0.01, 'atm'), 5.260000e+17, -1.637, 838.0], + [(0.1, 'atm'), 5.260000e+17, -1.637, 838.0], + [(1.0, 'atm'), 5.280000e+17, -1.638, 839.0], + [(10.0, 'atm'), 1.540000e+18, -1.771, 1120.0], + [(100.0, 'atm'), 3.780000e+20, -2.429, 3090.0]) +# REF:DA SILVA J. PHYS. CHEM. A 2009, 113, 8923-8933 diff --git a/input_folder/redKaust-C3.xml b/input_folder/redKaust-C3.xml new file mode 100644 index 0000000..7f29e76 --- /dev/null +++ b/input_folder/redKaust-C3.xml @@ -0,0 +1,8147 @@ + + + + + + + C H N O Ar He Ne + + AR HE H2 H + O2 O H2O OH + H2O2 HO2 CO CO2 + CH4 CH3 CH2 CH + CH3O2 CH3OH CH3O CH2OH + CH2O HCO C2H5 C2H4 + C2H3 C2H2 CH3CO CH2CO + HCCO IC3H7 C3H6 C3H5-A + C4H8-1 NC7H16 NC7H15 NC7H14 + NC7H15OO NC7H14OOH OONC7H14OOH NC7KET + NC5H11CO IC8H18 C8H17 C8H16 + C8H17O2 C8H16OOH C8H16OOH-O2 IC8KET + C6H5CH3 C6H5CH2 C6H5CHO C6H5 + C6H6 C6H5CO C6H5O C5H5 + C4H5-N C2H5OH SC2H4OH CH3CHO + C3H4 C3H3 C3H5 C3H8 + I-C3H7 N-C3H7 C3H6OOH OC3H5OOH + CH2CHO C2H6 N2 + + + 300.0 + 101325.0 + + + + + + + + + + + + Ar:1 + G5/97 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.379674910E+00 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 4.379674910E+00 + + + + atom + 136.500 + 3.330 + 0.000 + 0.000 + 0.000 + 0.000 + 0.000 + + + + + + He:1 + G5/97 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 9.287239740E-01 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, -7.453750000E+02, 9.287239740E-01 + + + + atom + 10.200 + 2.576 + 0.000 + 0.000 + 0.000 + 0.000 + 0.000 + + + + + + H:2 + TPIS78 + + + + 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, + -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 + + + + 2.932865750E+00, 8.266080260E-04, -1.464023640E-07, 1.541004140E-11, + -6.888048000E-16, -8.130655810E+02, -1.024328650E+00 + + + + linear + 38.000 + 2.920 + 0.000 + 0.790 + 280.000 + 0.000 + 0.000 + + + + + + H:1 + L6/94 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 2.547366000E+04, -4.466828500E-01 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 2.547366000E+04, -4.466828500E-01 + + + + atom + 145.000 + 2.050 + 0.000 + 0.000 + 0.000 + 0.000 + 0.000 + + + + + + O:2 + RUS89 + + + + 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, + 3.243728370E-12, -1.063943560E+03, 3.657675730E+00 + + + + 3.660960650E+00, 6.563658110E-04, -1.411496270E-07, 2.057979350E-11, + -1.299134360E-15, -1.215977180E+03, 3.415362790E+00 + + + + linear + 107.400 + 3.458 + 0.000 + 1.600 + 3.800 + 0.000 + 0.000 + + + + + + O:1 + L1/90 + + + + 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, + 2.112659710E-12, 2.912225920E+04, 2.051933460E+00 + + + + 2.543636970E+00, -2.731624860E-05, -4.190295200E-09, 4.954818450E-12, + -4.795536940E-16, 2.922601200E+04, 4.922294570E+00 + + + + atom + 80.000 + 2.750 + 0.000 + 0.000 + 0.000 + 0.000 + 0.000 + + + + + + H:2 O:1 + L5/89 + + + + 4.198635200E+00, -2.036401700E-03, 6.520341600E-06, -5.487926900E-09, + 1.771968000E-12, 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+ C2H2 [=] C3H4 + H + + + 2.560000E+06 + 1.1 + 13643.880000 + + + CH3:1.0 C2H2:1 + C3H4:1.0 H:1 + + + + + C3H4 + O [=] HCCO + CH3 + + + 7.300000E+09 + 0.0 + 2250.000000 + + + C3H4:1.0 O:1 + HCCO:1.0 CH3:1 + + + + + C3H3 + H (+ M) [=] C3H4 (+ M) + + + 3.000000E+10 + 0.0 + 0.000000 + + + 9.000000E+09 + 1.0 + 0.000000 + + 0.5 1e+30 1e-30 + + C3H3:1.0 H:1 + C3H4:1.0 + + + + + C3H3 + HO2 [=] C3H4 + O2 + + + 2.500000E+09 + 0.0 + 0.000000 + + + C3H3:1.0 HO2:1 + C3H4:1.0 O2:1 + + + + + C3H4 + OH [=] C3H3 + H2O + + + 5.300000E+03 + 2.0 + 2000.000000 + + + C3H4:1.0 OH:1 + C3H3:1.0 H2O:1 + + + + + C3H3 + O2 [=] CH2CO + HCO + + + 3.000000E+07 + 0.0 + 2868.070000 + + + C3H3:1.0 O2:1 + CH2CO:1.0 HCO:1 + + + + + C3H4 + H (+ M) [=] C3H5 (+ M) + + + 4.000000E+10 + 0.0 + 0.000000 + + + 3.000000E+18 + -2.0 + 0.000000 + + 0.8 1e+30 1e-30 + + C3H4:1.0 H:1 + C3H5:1.0 + + + + + C3H5 + H [=] C3H4 + H2 + + + 1.800000E+10 + 0.0 + 0.000000 + + + C3H5:1.0 H:1 + C3H4:1.0 H2:1 + + + + + C3H5 + O2 [=] C3H4 + HO2 + + 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C3H6:1.0 OH:1 + C3H5:1.0 H2O:1 + + + + + C3H6 + O [=] CH2CO + CH3 + H + + + 1.200000E+05 + 1.65 + 327.440000 + + + C3H6:1.0 O:1 + CH2CO:1.0 CH3:1 H:1 + + + + + C3H6 + H [=] C3H5 + H2 + + + 1.700000E+02 + 2.5 + 2492.830000 + + + C3H6:1.0 H:1 + C3H5:1.0 H2:1 + + + + + C3H5 + H (+ M) [=] C3H6 (+ M) + + + 2.000000E+11 + 0.0 + 0.000000 + + + 1.330000E+54 + -12.0 + 5967.970000 + + AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.02 1097 1097 6860 + + C3H5:1.0 H:1 + C3H6:1.0 + + + + + C3H5 + HO2 [=] C3H6 + O2 + + + 2.660000E+09 + 0.0 + 0.000000 + + + C3H5:1.0 HO2:1 + C3H6:1.0 O2:1 + + + + + C3H5 + HO2 [=] OH + C2H3 + CH2O + + + 3.000000E+09 + 0.0 + 0.000000 + + + C3H5:1.0 HO2:1 + OH:1.0 C2H3:1 CH2O:1 + + + + + C2H3 + CH3 (+ M) [=] C3H6 (+ M) + + + 2.500000E+10 + 0.0 + 0.000000 + + + 4.270000E+52 + -11.94 + 9770.550000 + + AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.175 1341 60000 10140 + + C2H3:1.0 CH3:1 + C3H6:1.0 + + + + + C3H6 + H [=] C2H4 + CH3 + + + 1.600000E+19 + -2.39 + 11185.470000 + + + C3H6:1.0 H:1 + C2H4:1.0 CH3:1 + + + + + CH3 + C2H3 [=] C3H5 + H + + + 1.500000E+21 + -2.83 + 18618.550000 + + + CH3:1.0 C2H3:1 + C3H5:1.0 H:1 + + + + + C3H8 (+ M) [=] CH3 + C2H5 (+ M) + + + 1.100000E+17 + 0.0 + 84392.930000 + + + 7.830000E+15 + 0.0 + 64978.010000 + + 0.76 1900 38 + + C3H8:1.0 + CH3:1.0 C2H5:1 + + + + + C3H8 + O2 [=] I-C3H7 + HO2 + + + 4.000000E+10 + 0.0 + 47500.000000 + + + C3H8:1.0 O2:1 + I-C3H7:1.0 HO2:1 + + + + + C3H8 + O2 [=] N-C3H7 + HO2 + + + 4.000000E+10 + 0.0 + 50932.120000 + + + C3H8:1.0 O2:1 + N-C3H7:1.0 HO2:1 + + + + + C3H8 + H [=] I-C3H7 + H2 + + + 1.300000E+03 + 2.4 + 4471.080000 + + + C3H8:1.0 H:1 + I-C3H7:1.0 H2:1 + + + + + C3H8 + H [=] N-C3H7 + H2 + + + 1.330000E+03 + 2.54 + 6761.470000 + + + C3H8:1.0 H:1 + N-C3H7:1.0 H2:1 + + + + + C3H8 + O [=] I-C3H7 + OH + + + 4.760000E+01 + 2.71 + 2107.310000 + + + C3H8:1.0 O:1 + I-C3H7:1.0 OH:1 + + + + + C3H8 + O [=] N-C3H7 + OH + + + 1.900000E+02 + 2.68 + 3718.450000 + + + C3H8:1.0 O:1 + N-C3H7:1.0 OH:1 + + + + + C3H8 + OH [=] N-C3H7 + H2O + + + 1.000000E+07 + 1.0 + 1599.900000 + + + C3H8:1.0 OH:1 + N-C3H7:1.0 H2O:1 + + + + + C3H8 + OH [=] I-C3H7 + H2O + + + 2.000000E+04 + -1.6 + -99.900000 + + + C3H8:1.0 OH:1 + I-C3H7:1.0 H2O:1 + + + + + C3H8 + HO2 [=] I-C3H7 + H2O2 + + + 9.640000E+00 + 2.6 + 13917.300000 + + + C3H8:1.0 HO2:1 + I-C3H7:1.0 H2O2:1 + + + + + C3H8 + HO2 [=] N-C3H7 + H2O2 + + + 4.760000E+01 + 2.55 + 16491.400000 + + + C3H8:1.0 HO2:1 + N-C3H7:1.0 H2O2:1 + + + + + I-C3H7 + C3H8 [=] N-C3H7 + C3H8 + + + 8.400000E-06 + 4.2 + 8675.910000 + + + I-C3H7:1.0 C3H8:1 + N-C3H7:1.0 C3H8:1 + + + + + C3H6 + H (+ M) [=] I-C3H7 (+ M) + + + 1.330000E+10 + 0.0 + 1560.710000 + + + 8.700000E+36 + -7.5 + 4732.310000 + + AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 1 1000 645.4 6844 + + C3H6:1.0 H:1 + I-C3H7:1.0 + + + + + I-C3H7 + O2 [=] C3H6 + HO2 + + + 1.300000E+08 + 0.0 + 0.000000 + + + I-C3H7:1.0 O2:1 + C3H6:1.0 HO2:1 + + + + + N-C3H7 (+ M) [=] CH3 + C2H4 (+ M) + + + 1.230000E+13 + -0.1 + 30210.330000 + + + 5.490000E+46 + -10.0 + 35778.920000 + + -1.17 251 1e-15 1185 + + N-C3H7:1.0 + CH3:1.0 C2H4:1 + + + + + H + C3H6 (+ M) [=] N-C3H7 (+ M) + + + 1.330000E+10 + 0.0 + 3260.040000 + + + 6.260000E+32 + -6.66 + 7000.480000 + + AR:0.7 C2H6:3.0 CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 1 1000 1310 48100 + + H:1.0 C3H6:1 + N-C3H7:1.0 + + + + + N-C3H7 + O2 [=] C3H6 + HO2 + + + 3.500000E+13 + -1.6 + 3500.000000 + + + N-C3H7:1.0 O2:1 + C3H6:1.0 HO2:1 + + + + + N-C3H7 + O2 [=] C3H6OOH + + + 2.000000E+09 + 0.0 + 0.000000 + + + N-C3H7:1.0 O2:1 + C3H6OOH:1.0 + + + + + C3H6OOH [=] C3H6 + HO2 + + + 2.500000E+35 + -8.3 + 22000.000000 + + + C3H6OOH:1.0 + C3H6:1.0 HO2:1 + + + + + C3H6OOH + O2 [=] OC3H5OOH + OH + + + 1.500000E+05 + 0.0 + -7000.000000 + + + C3H6OOH:1.0 O2:1 + OC3H5OOH:1.0 OH:1 + + + + + OC3H5OOH [=] CH2CHO + CH2O + OH + + + 1.000000E+15 + 0.0 + 43000.000000 + + + OC3H5OOH:1.0 + CH2CHO:1.0 CH2O:1 OH:1 + + + + + C6H5CH3 + OH [=] C6H5CH2 + H2O + + + 7.700000E+01 + 1.39 + -602.000000 + + + C6H5CH3:1.0 OH:1 + C6H5CH2:1.0 H2O:1 + + + + + C6H5CH3 + O2 [=] C6H5CH2 + HO2 + + + 1.500000E+03 + 2.0 + 30000.000000 + + + C6H5CH3:1.0 O2:1 + C6H5CH2:1.0 HO2:1 + + + + + C6H5CH2 + OH [=] C6H5CHO + H2 + + + 3.000000E+11 + 0.0 + 0.000000 + + + C6H5CH2:1.0 OH:1 + C6H5CHO:1.0 H2:1 + + + + + C6H5CH2 + HO2 [=] C6H5CHO + H2O + + + 3.000000E+11 + 0.0 + 0.000000 + + + C6H5CH2:1.0 HO2:1 + C6H5CHO:1.0 H2O:1 + + + + + C6H5CH2 + O [=] C6H5CHO + H + + + 2.110000E+12 + 0.0 + 0.000000 + + + C6H5CH2:1.0 O:1 + C6H5CHO:1.0 H:1 + + + + + C6H5CH2 + O [=] C6H5 + CH2O + + + 5.950000E+10 + 0.0 + 0.000000 + + + C6H5CH2:1.0 O:1 + C6H5:1.0 CH2O:1 + + + + + C6H5CH3 (+ M) [=] C6H5CH2 + H (+ M) + + + 2.780000E+15 + 0.17 + 91200.000000 + + + 1.000000E+95 + -22.9 + 99900.000000 + + 0.0655 15.1 1e+10 7.6e+07 + + C6H5CH3:1.0 + C6H5CH2:1.0 H:1 + + + + + C6H5CH3 (+ M) [=] C6H5 + CH3 (+ M) + + + 1.950000E+27 + -3.16 + 107000.000000 + + + 1.000000E+95 + -23.0 + 122000.000000 + + 0.705 1e+10 460 8.21e+09 + + C6H5CH3:1.0 + C6H5:1.0 CH3:1 + + + + + C6H5CH3 + H [=] C6H6 + CH3 + + + 9.490000E+02 + 2.0 + 944.000000 + + + C6H5CH3:1.0 H:1 + C6H6:1.0 CH3:1 + + + + + C6H5CHO + H [=] C6H5CO + H2 + + + 1.310000E+02 + 2.58 + 1220.000000 + + + C6H5CHO:1.0 H:1 + C6H5CO:1.0 H2:1 + + + + + C6H5CHO + OH [=] C6H5CO + H2O + + + 3.370000E+09 + 0.0 + -619.000000 + + + C6H5CHO:1.0 OH:1 + C6H5CO:1.0 H2O:1 + + + + + C6H5 + CO [=] C6H5CO + + + 1.700000E+09 + 0.63 + 16900.000000 + + + C6H5:1.0 CO:1 + C6H5CO:1.0 + + + + + C6H5 + H (+ M) [=] C6H6 (+ M) + + + 1.000000E+13 + 0.0 + 0.000000 + + + 6.600000E+71 + -16.3 + 7000.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 1 0.1 585 6110 + + C6H5:1.0 H:1 + C6H6:1.0 + + + + + C6H6 + H [=] C6H5 + H2 + + + 2.500000E+11 + 0.0 + 16000.000000 + + + C6H6:1.0 H:1 + C6H5:1.0 H2:1 + + + + + C6H6 + O [=] C6H5 + OH + + + 2.000000E+10 + 0.0 + 14700.000000 + + + C6H6:1.0 O:1 + C6H5:1.0 OH:1 + + + + + C6H6 + OH [=] C6H5 + H2O + + + 1.200000E-03 + 4.1 + -301.000000 + + + C6H6:1.0 OH:1 + C6H5:1.0 H2O:1 + + + + + C6H5 + O2 [=] C6H5O + O + + + 6.000000E+12 + 0.0 + 11200.000000 + + + C6H5:1.0 O2:1 + C6H5O:1.0 O:1 + + + + + C6H5O [=] CO + C5H5 + + + 2.000000E+13 + 0.0 + 35000.000000 + + + C6H5O:1.0 + CO:1.0 C5H5:1 + + + + + C5H5 + O [=] C4H5-N + CO + + + 3.200000E+10 + -0.17 + 440.000000 + + + C5H5:1.0 O:1 + C4H5-N:1.0 CO:1 + + + + + C2H3 + C2H2 [=] C4H5-N + + + 1.100000E+28 + -7.14 + 5600.000000 +

0.0132

+ + + 1.100000E+29 + -7.33 + 6200.000000 +

0.0263

+ + + 2.400000E+28 + -6.95 + 5600.000000 +

0.12

+ + + 9.300000E+35 + -8.76 + 12000.000000 +

1.0

+ + + 8.100000E+34 + -8.09 + 13400.000000 +

10.0

+ + + C2H3:1.0 C2H2:1 + C4H5-N:1.0 + + + + + NC7H16 + O2 =] NC7H15 + HO2 + + + 9.000000E+10 + 0.0 + 50424.099000 + + + NC7H16:1.0 O2:1 + NC7H15:1.0 HO2:1 + + + + + NC7H15 + HO2 =] NC7H16 + O2 + + + 6.000000E+08 + 0.0 + 1172.530000 + + + NC7H15:1.0 HO2:1 + NC7H16:1.0 O2:1 + + + + + NC7H16 + OH =] NC7H15 + H2O + + + 1.000000E+11 + 0.0 + 2906.981000 + + + NC7H16:1.0 OH:1 + NC7H15:1.0 H2O:1 + + + + + NC7H16 + HO2 =] NC7H15 + H2O2 + + + 6.000000E+09 + 0.0 + 19534.197000 + + + NC7H16:1.0 HO2:1 + NC7H15:1.0 H2O2:1 + + + + + NC7H15 + O2 =] NC7H15OO + + + 9.000000E+09 + 0.0 + 0.000000 + + + NC7H15:1.0 O2:1 + NC7H15OO:1.0 + + + + + NC7H15OO =] NC7H15 + O2 + + + 1.250000E+15 + 0.0 + 33510.800000 + + + NC7H15OO:1.0 + NC7H15:1.0 O2:1 + + + + + NC7H15OO [=] NC7H14OOH + + + 1.200000E+11 + 0.0 + 21350.315000 + + + NC7H15OO:1.0 + NC7H14OOH:1.0 + + + + + NC7H14OOH + O2 =] OONC7H14OOH + + + 1.000000E+10 + 0.0 + 0.000000 + + + NC7H14OOH:1.0 O2:1 + OONC7H14OOH:1.0 + + + + + OONC7H14OOH =] NC7H14OOH + O2 + + + 4.440000E+10 + 0.0 + 22957.798000 + + + OONC7H14OOH:1.0 + NC7H14OOH:1.0 O2:1 + + + + + OONC7H14OOH =] NC7KET + OH + + + 2.000000E+11 + 0.0 + 18345.971000 + + + OONC7H14OOH:1.0 + NC7KET:1.0 OH:1 + + + + + NC7KET =] OH + CH2O + NC5H11CO + + + 4.000000E+15 + 0.0 + 39000.000000 + + + NC7KET:1.0 + OH:1.0 CH2O:1 NC5H11CO:1 + + + + + NC5H11CO + O2 =] IC3H7 + C2H3 + CO + HO2 + + + 3.160000E+10 + 0.0 + 10000.000000 + + + NC5H11CO:1.0 O2:1 + IC3H7:1.0 C2H3:1 CO:1 HO2:1 + + + + + NC7H15OO [=] NC7H14 + HO2 + + + 2.800000E+12 + 0.0 + 28000.000000 + + + NC7H15OO:1.0 + NC7H14:1.0 HO2:1 + + + + + NC7H14 + O2 =] C3H6 + C2H5 + CH2O + HCO + + + 3.160000E+10 + 0.0 + 10000.000000 + + + NC7H14:1.0 O2:1 + C3H6:1.0 C2H5:1 CH2O:1 HCO:1 + + + + + NC7H15 =] C3H6 + C2H5 + C2H4 + + + 5.000000E+08 + 0.0 + 10000.000000 + + + NC7H15:1.0 + C3H6:1.0 C2H5:1 C2H4:1 + + + + + IC8H18 + HO2 =] C8H17 + H2O2 + + + 5.000000E+10 + 0.0 + 18740.000000 + + + IC8H18:1.0 HO2:1 + C8H17:1.0 H2O2:1 + + + + + C8H17 + H2O2 =] IC8H18 + HO2 + + + 5.000000E+09 + 0.0 + 10400.000000 + + + C8H17:1.0 H2O2:1 + IC8H18:1.0 HO2:1 + + + + + IC8H18 + O2 =] C8H17 + HO2 + + + 1.000000E+11 + 0.0 + 50271.000000 + + + IC8H18:1.0 O2:1 + C8H17:1.0 HO2:1 + + + + + C8H17 + HO2 =] IC8H18 + O2 + + + 2.000000E+09 + 0.0 + 1475.000000 + + + C8H17:1.0 HO2:1 + IC8H18:1.0 O2:1 + + + + + IC8H18 + OH =] C8H17 + H2O + + + 1.460000E+05 + 2.03 + 0.000000 + + + IC8H18:1.0 OH:1 + C8H17:1.0 H2O:1 + + + + + C8H17 + H2O =] IC8H18 + OH + + + 5.000000E+12 + 0.0 + 25650.000000 + + + C8H17:1.0 H2O:1 + IC8H18:1.0 OH:1 + + + + + C8H17 =] IC3H7 + C3H6 + C2H4 + + + 3.000000E+13 + -1.27 + 10000.000000 + + + C8H17:1.0 + IC3H7:1.0 C3H6:1 C2H4:1 + + + + + C8H17 + O2 =] C8H17O2 + + + 2.500000E+09 + 0.0 + 465.000000 + + + C8H17:1.0 O2:1 + C8H17O2:1.0 + + + + + C8H17O2 =] C8H17 + O2 + + + 2.500000E+15 + 0.0 + 31300.000000 + + + C8H17O2:1.0 + C8H17:1.0 O2:1 + + + + + C8H17O2 =] C8H16OOH + + + 2.860000E+10 + 1.23 + 22000.000000 + + + C8H17O2:1.0 + C8H16OOH:1.0 + + + + + C8H16OOH =] C8H17O2 + + + 1.372338E+08 + 1.2849540893983 + 6835.560580 + + + C8H16OOH:1.0 + C8H17O2:1.0 + + + + + C8H17O2 [=] C8H16 + HO2 + + + 2.000000E+14 + 0.0 + 26056.000000 +

10.0

+ + + 2.500000E+14 + 0.0 + 26056.000000 +

20.0

+ + + 3.500000E+14 + 0.0 + 26056.000000 +

40.0

+ + + C8H17O2:1.0 + C8H16:1.0 HO2:1 + + + + + C8H16OOH + O2 =] C8H16OOH-O2 + + + 3.000000E+11 + 0.0 + 0.000000 + + + C8H16OOH:1.0 O2:1 + C8H16OOH-O2:1.0 + + + + + C8H16OOH-O2 =] C8H16OOH + O2 + + + 2.000000E+15 + 0.0 + 33900.000000 + + + C8H16OOH-O2:1.0 + C8H16OOH:1.0 O2:1 + + + + + C8H16OOH-O2 [=] IC8KET + OH + + + 2.530000E+12 + 0.0 + 26000.000000 + + + C8H16OOH-O2:1.0 + IC8KET:1.0 OH:1 + + + + + C8H16 + O2 =] IC3H7 + CH4 + C2H2 + CH2O + HCO + + + 3.160000E+10 + 0.0 + 10000.000000 + + + C8H16:1.0 O2:1 + IC3H7:1.0 CH4:1 C2H2:1 CH2O:1 HCO:1 + + + + + IC8KET =] CH2O + CH3 + OH + C4H8-1 + CH2CO + + + 1.000000E+16 + 0.0 + 41600.000000 + + + IC8KET:1.0 + CH2O:1.0 CH3:1 OH:1 C4H8-1:1 CH2CO:1 + + + + + H2 + M [=] H + H + M + + + 4.577000E+16 + -1.4 + 104400.000000 + + CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0 + + H2:1.0 + H:2.0 + + + + + H2 + O [=] H + OH + + + 5.080000E+01 + 2.67 + 6292.000000 + + + H2:1.0 O:1 + H:1.0 OH:1 + + + + + H2 + OH [=] H + H2O + + + 4.380000E+10 + 0.0 + 6990.000000 + + + H2:1.0 OH:1 + H:1.0 H2O:1 + + + + + O + O + M [=] O2 + M + + + 6.165000E+09 + -0.5 + 0.000000 + + CH4:2.0 CO:1.9 CO2:3.8 H2:2.5 H2O:12.0 + + O:2.0 + O2:1.0 + + + + + O2 + H [=] O + OH + + + 1.040000E+11 + 0.0 + 15286.000000 + + + O2:1.0 H:1 + O:1.0 OH:1 + + + + + H + OH + M [=] H2O + M + + + 3.500000E+16 + -2.0 + 0.000000 + + CH4:2.0 H2:0.73 H2O:3.65 + + H:1.0 OH:1 + H2O:1.0 + + + + + O + H2O [=] OH + OH + + + 6.700000E+04 + 1.704 + 14986.800000 + + + O:1.0 H2O:1 + OH:2.0 + + + + + O + H + M [=] OH + M + + + 4.714000E+12 + -1.0 + 0.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.5 H2O:12.0 + + O:1.0 H:1 + OH:1.0 + + + + + H2O2 (+ M) [=] OH + OH (+ M) + + + 2.000000E+12 + 0.9 + 48749.000000 + + + 2.490000E+21 + -2.3 + 48749.000000 + + CO:2.8 CO2:1.6 H2:3.7 H2O:7.65 H2O2:7.7 O2:1.2 + 0.43 1e-30 1e+30 + + H2O2:1.0 + OH:2.0 + + + + + H2O2 + H [=] H2O + OH + + + 2.410000E+10 + 0.0 + 3970.000000 + + + H2O2:1.0 H:1 + H2O:1.0 OH:1 + + + + + H2O2 + H [=] H2 + HO2 + + + 2.150000E+07 + 1.0 + 6000.000000 + + + H2O2:1.0 H:1 + H2:1.0 HO2:1 + + + + + H2O2 + O [=] OH + HO2 + + + 9.550000E+03 + 2.0 + 3970.000000 + + + H2O2:1.0 O:1 + OH:1.0 HO2:1 + + + + + H2O2 + OH [=] H2O + HO2 + + + 1.740000E+09 + 0.0 + 318.000000 + + + H2O2:1.0 OH:1 + H2O:1.0 HO2:1 + + + + + H2O2 + OH [=] H2O + HO2 + + + 7.590000E+10 + 0.0 + 7269.000000 + + + H2O2:1.0 OH:1 + H2O:1.0 HO2:1 + + + + + HO2 + H [=] OH + OH + + + 7.079000E+10 + 0.0 + 295.000000 + + + HO2:1.0 H:1 + OH:2.0 + + + + + HO2 + H [=] H2 + O2 + + + 1.140200E+07 + 1.0827 + 553.780000 + + + HO2:1.0 H:1 + H2:1.0 O2:1 + + + + + HO2 + O [=] OH + O2 + + + 3.250000E+10 + 0.0 + 0.000000 + + + HO2:1.0 O:1 + OH:1.0 O2:1 + + + + + OH + HO2 [=] H2O + O2 + + + 7.000000E+09 + 0.0 + -1092.960000 + + + OH:1.0 HO2:1 + H2O:1.0 O2:1 + + + + + OH + HO2 [=] H2O + O2 + + + 4.500000E+11 + 0.0 + 10929.600000 + + + OH:1.0 HO2:1 + H2O:1.0 O2:1 + + + + + HO2 + HO2 [=] H2O2 + O2 + + + 1.000000E+11 + 0.0 + 11040.883200 + + + HO2:2.0 + H2O2:1.0 O2:1 + + + + + HO2 + HO2 [=] H2O2 + O2 + + + 1.900000E+08 + 0.0 + -1408.924800 + + + HO2:2.0 + H2O2:1.0 O2:1 + + + + + H + O2 (+ M) [=] HO2 (+ M) + + + 4.650000E+09 + 0.44 + 0.000000 + + + 1.737000E+13 + -1.23 + 0.000000 + + CH4:2.0 CO:1.9 CO2:3.8 H2:1.3 H2O:10.0 + 0.67 1e-30 1e+30 1e+30 + + H:1.0 O2:1 + HO2:1.0 + + + + + CO + O (+ M) [=] CO2 (+ M) + + + 1.362000E+07 + 0.0 + 2384.000000 + + + 1.173000E+18 + -2.79 + 4191.000000 + + CO:1.75 CO2:3.6 H2:2.0 H2O:12.0 + + + CO:1.0 O:1 + CO2:1.0 + + + + + CO + OH [=] CO2 + H + + + 7.015000E+01 + 2.053 + -355.700000 + + + CO:1.0 OH:1 + CO2:1.0 H:1 + + + + + CO + OH [=] CO2 + H + + + 5.757000E+09 + -0.664 + 331.800000 + + + CO:1.0 OH:1 + CO2:1.0 H:1 + + + + + CO + HO2 [=] CO2 + OH + + + 1.570000E+02 + 2.18 + 17940.000000 + + + CO:1.0 HO2:1 + CO2:1.0 OH:1 + + + + + CO + O2 [=] CO2 + O + + + 1.119000E+09 + 0.0 + 47700.000000 + + + CO:1.0 O2:1 + CO2:1.0 O:1 + + + + + CH3 + H (+ M) [=] CH4 (+ M) + + + 1.270000E+13 + -0.63 + 383.000000 + + + 2.477000E+27 + -4.76 + 2440.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.783 74 2941 6964 + + CH3:1.0 H:1 + CH4:1.0 + + + + + CH4 + H [=] CH3 + H2 + + + 6.140000E+02 + 2.5 + 9587.000000 + + + CH4:1.0 H:1 + CH3:1.0 H2:1 + + + + + CH4 + O [=] CH3 + OH + + + 1.020000E+06 + 1.5 + 8600.000000 + + + CH4:1.0 O:1 + CH3:1.0 OH:1 + + + + + CH4 + OH [=] CH3 + H2O + + + 5.830000E+01 + 2.6 + 2190.000000 + + + CH4:1.0 OH:1 + CH3:1.0 H2O:1 + + + + + CH4 + HO2 [=] CH3 + H2O2 + + + 1.130000E-02 + 3.74 + 21010.000000 + + + CH4:1.0 HO2:1 + CH3:1.0 H2O2:1 + + + + + CH3 + HO2 [=] CH4 + O2 + + + 1.160000E+02 + 2.23 + -3022.000000 + + + CH3:1.0 HO2:1 + CH4:1.0 O2:1 + + + + + CH4 + CH2 [=] CH3 + CH3 + + + 2.460000E+03 + 2.0 + 8270.000000 + + + CH4:1.0 CH2:1 + CH3:2.0 + + + + + CH2 + H (+ M) [=] CH3 (+ M) + + + 2.500000E+13 + -0.8 + 0.000000 + + + 3.200000E+21 + -3.14 + 1230.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.68 78 1995 5590 + + CH2:1.0 H:1 + CH3:1.0 + + + + + CH2 + O2 [=] HCO + OH + + + 1.060000E+10 + 0.0 + 1500.000000 + + + CH2:1.0 O2:1 + HCO:1.0 OH:1 + + + + + CH2 + O2 =] CO2 + H + H + + + 2.640000E+09 + 0.0 + 1500.000000 + + + CH2:1.0 O2:1 + CO2:1.0 H:2 + + + + + CH2 + O =] CO + H + H + + + 5.000000E+10 + 0.0 + 0.000000 + + + CH2:1.0 O:1 + CO:1.0 H:2 + + + + + CH2 + H [=] CH + H2 + + + 3.000000E+10 + 0.0 + 0.000000 + + + CH2:1.0 H:1 + CH:1.0 H2:1 + + + + + CH2 + OH [=] CH + H2O + + + 1.130000E+04 + 2.0 + 3000.000000 + + + CH2:1.0 OH:1 + CH:1.0 H2O:1 + + + + + CH + O2 [=] HCO + O + + + 3.300000E+10 + 0.0 + 0.000000 + + + CH:1.0 O2:1 + HCO:1.0 O:1 + + + + + CH + O [=] CO + H + + + 5.700000E+10 + 0.0 + 0.000000 + + + CH:1.0 O:1 + CO:1.0 H:1 + + + + + CH + OH [=] HCO + H + + + 3.000000E+10 + 0.0 + 0.000000 + + + CH:1.0 OH:1 + HCO:1.0 H:1 + + + + + CH + H2O [=] H + CH2O + + + 1.774000E+13 + -1.22 + 23.800000 + + + CH:1.0 H2O:1 + H:1.0 CH2O:1 + + + + + CH + CO2 [=] HCO + CO + + + 1.700000E+09 + 0.0 + 685.000000 + + + CH:1.0 CO2:1 + HCO:1.0 CO:1 + + + + + CH3 + O2 (+ M) [=] CH3O2 (+ M) + + + 7.812000E+06 + 0.9 + 0.000000 + + + 6.850000E+18 + -3.0 + 0.000000 + + 0.6 1000 70 1700 + + CH3:1.0 O2:1 + CH3O2:1.0 + + + + + CH3 + O2 [=] CH3O + O + + + 7.546000E+09 + 0.0 + 28320.000000 + + + CH3:1.0 O2:1 + CH3O:1.0 O:1 + + + + + CH3 + O2 [=] CH2O + OH + + + 2.641000E-03 + 3.283 + 8105.000000 + + + CH3:1.0 O2:1 + CH2O:1.0 OH:1 + + + + + CH3 + O [=] CH2O + H + + + 5.540000E+10 + 0.05 + -136.000000 + + + CH3:1.0 O:1 + CH2O:1.0 H:1 + + + + + CH3 + OH [=] CH2O + H2 + + + 3.502000E+02 + 1.441 + -3244.000000 +

0.01

+ + + 8.854000E+02 + 1.327 + -2975.000000 +

0.1

+ + + 1.650000E+04 + 0.973 + -2010.000000 +

1.0

+ + + 5.374000E+06 + 0.287 + 280.000000 +

10.0

+ + + 9.494000E+15 + -2.199 + 9769.000000 +

100.0

+ + + CH3:1.0 OH:1 + CH2O:1.0 H2:1 + + + + + CH3 + OH [=] CH2OH + H + + + 1.621000E+07 + 0.965 + 3214.000000 +

0.01

+ + + 1.807000E+07 + 0.95 + 3247.000000 +

0.1

+ + + 4.686000E+07 + 0.833 + 3566.000000 +

1.0

+ + + 1.525000E+10 + 0.134 + 5641.000000 +

10.0

+ + + 3.590000E+11 + -0.186 + 8601.000000 +

100.0

+ + + CH3:1.0 OH:1 + CH2OH:1.0 H:1 + + + + + CH3 + OH [=] H + CH3O + + + 1.186000E+06 + 1.016 + 11940.000000 +

0.01

+ + + 1.188000E+06 + 1.016 + 11940.000000 +

0.1

+ + + 1.230000E+06 + 1.011 + 11950.000000 +

1.0

+ + + 1.798000E+06 + 0.965 + 12060.000000 +

10.0

+ + + 5.242000E+07 + 0.551 + 13070.000000 +

100.0

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+ CH2OH:1.0 O2:1 + CH2O:1.0 HO2:1 + + + + + CH2OH + O2 [=] CH2O + HO2 + + + 2.410000E+11 + 0.0 + 5017.000000 + + + CH2OH:1.0 O2:1 + CH2O:1.0 HO2:1 + + + + + CH2OH + H [=] CH2O + H2 + + + 6.000000E+09 + 0.0 + 0.000000 + + + CH2OH:1.0 H:1 + CH2O:1.0 H2:1 + + + + + CH2OH + HO2 [=] CH2O + H2O2 + + + 1.200000E+10 + 0.0 + 0.000000 + + + CH2OH:1.0 HO2:1 + CH2O:1.0 H2O2:1 + + + + + CH2OH + HCO [=] CH2O + CH2O + + + 1.800000E+11 + 0.0 + 0.000000 + + + CH2OH:1.0 HCO:1 + CH2O:2.0 + + + + + CH2OH + HCO [=] CH3OH + CO + + + 1.000000E+10 + 0.0 + 0.000000 + + + CH2OH:1.0 HCO:1 + CH3OH:1.0 CO:1 + + + + + CH2OH + CH3O [=] CH2O + CH3OH + + + 2.400000E+10 + 0.0 + 0.000000 + + + CH2OH:1.0 CH3O:1 + CH2O:1.0 CH3OH:1 + + + + + CH2OH + OH [=] H2O + CH2O + + + 2.400000E+10 + 0.0 + 0.000000 + + + CH2OH:1.0 OH:1 + H2O:1.0 CH2O:1 + + + + + CH2OH + O [=] OH + CH2O + + + 4.200000E+10 + 0.0 + 0.000000 + + + CH2OH:1.0 O:1 + OH:1.0 CH2O:1 + + + + + CH2OH + CH2OH [=] CH2O + CH3OH + + + 3.000000E+09 + 0.0 + 0.000000 + + + CH2OH:2.0 + CH2O:1.0 CH3OH:1 + + + + + CH3O + O2 [=] CH2O + HO2 + + + 4.380000E-22 + 9.5 + -5501.000000 + + + CH3O:1.0 O2:1 + CH2O:1.0 HO2:1 + + + + + CH3O + H [=] CH2O + H2 + + + 2.000000E+10 + 0.0 + 0.000000 + + + CH3O:1.0 H:1 + CH2O:1.0 H2:1 + + + + + CH3O + HO2 [=] CH2O + H2O2 + + + 3.010000E+08 + 0.0 + 0.000000 + + + CH3O:1.0 HO2:1 + CH2O:1.0 H2O2:1 + + + + + CH3O + CH3 [=] CH2O + CH4 + + + 1.200000E+10 + 0.0 + 0.000000 + + + CH3O:1.0 CH3:1 + CH2O:1.0 CH4:1 + + + + + CH3O + CH3O [=] CH3OH + CH2O + + + 6.030000E+10 + 0.0 + 0.000000 + + + CH3O:2.0 + CH3OH:1.0 CH2O:1 + + + + + HCO + H (+ M) [=] CH2O (+ M) + + + 1.090000E+09 + 0.48 + -260.000000 + + + 1.350000E+18 + -2.57 + 1425.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.7824 271 2755 6570 + + HCO:1.0 H:1 + CH2O:1.0 + + + + + CO + H2 (+ M) [=] CH2O (+ M) + + + 4.300000E+04 + 1.5 + 79600.000000 + + + 5.070000E+21 + -3.42 + 84348.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.932 197 1540 10300 + + CO:1.0 H2:1 + CH2O:1.0 + + + + + CH2O + O2 [=] HCO + HO2 + + + 8.070000E+12 + 0.0 + 53420.000000 + + + CH2O:1.0 O2:1 + HCO:1.0 HO2:1 + + + + + CH2O + O [=] HCO + OH + + + 6.260000E+06 + 1.15 + 2260.000000 + + + CH2O:1.0 O:1 + HCO:1.0 OH:1 + + + + + CH2O + H [=] HCO + H2 + + + 5.740000E+04 + 1.9 + 2740.000000 + + + CH2O:1.0 H:1 + HCO:1.0 H2:1 + + + + + CH2O + OH [=] HCO + H2O + + + 7.820000E+01 + 1.63 + -1055.000000 + + + CH2O:1.0 OH:1 + HCO:1.0 H2O:1 + + + + + CH2O + HO2 [=] HCO + H2O2 + + + 1.880000E+01 + 2.7 + 11520.000000 + + + CH2O:1.0 HO2:1 + HCO:1.0 H2O2:1 + + + + + CH2O + CH3 [=] HCO + CH4 + + + 3.830000E-02 + 3.36 + 4312.000000 + + + CH2O:1.0 CH3:1 + HCO:1.0 CH4:1 + + + + + CH2O + CH3O [=] HCO + CH3OH + + + 6.620000E+08 + 0.0 + 2294.000000 + + + CH2O:1.0 CH3O:1 + HCO:1.0 CH3OH:1 + + + + + HCO + M [=] H + CO + M + + + 5.700000E+08 + 0.66 + 14870.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + + HCO:1.0 + H:1.0 CO:1 + + + + + HCO + O2 [=] CO + HO2 + + + 7.580000E+09 + 0.0 + 410.000000 + + + HCO:1.0 O2:1 + CO:1.0 HO2:1 + + + + + HCO + O [=] CO + OH + + + 3.020000E+10 + 0.0 + 0.000000 + + + HCO:1.0 O:1 + CO:1.0 OH:1 + + + + + HCO + H [=] CO + H2 + + + 7.340000E+10 + 0.0 + 0.000000 + + + HCO:1.0 H:1 + CO:1.0 H2:1 + + + + + HCO + OH [=] CO + H2O + + + 3.011000E+10 + 0.0 + 0.000000 + + + HCO:1.0 OH:1 + CO:1.0 H2O:1 + + + + + HCO + CH3 [=] CH4 + CO + + + 2.650000E+10 + 0.0 + 0.000000 + + + HCO:1.0 CH3:1 + CH4:1.0 CO:1 + + + + + HCO + HCO [=] CH2O + CO + + + 1.800000E+10 + 0.0 + 0.000000 + + + HCO:2.0 + CH2O:1.0 CO:1 + + + + + HCO + O [=] CO2 + H + + + 3.000000E+10 + 0.0 + 0.000000 + + + HCO:1.0 O:1 + CO2:1.0 H:1 + + + + + HCO + HO2 =] CO2 + H + OH + + + 3.000000E+10 + 0.0 + 0.000000 + + + HCO:1.0 HO2:1 + CO2:1.0 H:1 OH:1 + + + + + HCO + HCO =] H2 + CO + CO + + + 3.000000E+09 + 0.0 + 0.000000 + + + HCO:2.0 + H2:1.0 CO:2 + + + + + CH2O + H (+ M) [=] CH2OH (+ M) + + + 5.400000E+08 + 0.454 + 3600.000000 + + + 1.270000E+26 + -4.82 + 6530.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.7187 103 1291 4160 + + CH2O:1.0 H:1 + CH2OH:1.0 + + + + + CH3O (+ M) [=] CH2O + H (+ M) + + + 6.800000E+13 + 0.0 + 26170.000000 + + + 1.867000E+22 + -3.0 + 24307.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.9 2500 1300 1e+99 + + CH3O:1.0 + CH2O:1.0 H:1 + + + + + C2H4 + H (+ M) [=] C2H5 (+ M) + + + 9.569000E+05 + 1.463 + 1355.000000 + + + 1.419000E+33 + -6.642 + 5769.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + -0.569 299 -9147 152.4 + + C2H4:1.0 H:1 + C2H5:1.0 + + + + + C2H5 + H [=] C2H4 + H2 + + + 2.000000E+09 + 0.0 + 0.000000 + + + C2H5:1.0 H:1 + C2H4:1.0 H2:1 + + + + + C2H4 + C2H4 [=] C2H5 + C2H3 + + + 4.820000E+11 + 0.0 + 71530.000000 + + + C2H4:2.0 + C2H5:1.0 C2H3:1 + + + + + C2H5 + CH3 [=] CH4 + C2H4 + + + 1.180000E+01 + 2.45 + -2921.000000 + + + C2H5:1.0 CH3:1 + CH4:1.0 C2H4:1 + + + + + CH3 + CH3 [=] H + C2H5 + + + 4.740000E+09 + 0.105 + 10664.300000 +

0.01

+ + + 2.570000E+10 + -0.096 + 11406.100000 +

0.1

+ + + 3.100000E+11 + -0.362 + 13372.500000 +

1.0

+ + + 2.150000E+07 + 0.885 + 13532.500000 +

10.0

+ + + 1.032000E-01 + 3.23 + 11236.100000 +

100.0

+ + + CH3:2.0 + H:1.0 C2H5:1 + + + + + C2H5 + O2 [=] C2H4 + HO2 + + + 2.094000E+06 + 0.49 + -391.400000 +

0.04

+ + + 1.843000E+04 + 1.13 + -720.600000 +

1.0

+ + + 7.561000E+11 + -1.01 + 4749.000000 +

10.0

+ + + C2H5:1.0 O2:1 + C2H4:1.0 HO2:1 + + + + + C2H3 + H (+ M) [=] C2H4 (+ M) + + + 6.080000E+09 + 0.27 + 280.000000 + + + 1.400000E+24 + -3.86 + 3320.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.782 207.5 2663 6095 + + C2H3:1.0 H:1 + C2H4:1.0 + + + + + C2H4 + O2 [=] C2H3 + HO2 + + + 4.220000E+10 + 0.0 + 57623.100000 + + + C2H4:1.0 O2:1 + C2H3:1.0 HO2:1 + + + + + C2H4 + H [=] C2H3 + H2 + + + 5.070000E+04 + 1.93 + 12950.000000 + + + C2H4:1.0 H:1 + C2H3:1.0 H2:1 + + + + + C2H4 + OH [=] C2H3 + H2O + + + 6.690000E+01 + 2.745 + 2215.500000 + + + C2H4:1.0 OH:1 + C2H3:1.0 H2O:1 + + + + + C2H4 + CH3O [=] C2H3 + CH3OH + + + 1.200000E+08 + 0.0 + 6750.000000 + + + C2H4:1.0 CH3O:1 + C2H3:1.0 CH3OH:1 + + + + + C2H4 + CH3 [=] C2H3 + CH4 + + + 9.760000E-01 + 2.947 + 15148.000000 + + + C2H4:1.0 CH3:1 + C2H3:1.0 CH4:1 + + + + + C2H4 + CH3 [=] C2H3 + CH4 + + + 8.130000E-08 + 4.417 + 8835.800000 + + + C2H4:1.0 CH3:1 + C2H3:1.0 CH4:1 + + + + + C2H4 + O [=] CH3 + HCO + + + 7.453000E+03 + 1.88 + 183.000000 + + + C2H4:1.0 O:1 + CH3:1.0 HCO:1 + + + + + CH + CH4 [=] C2H4 + H + + + 6.000000E+10 + 0.0 + 0.000000 + + + CH:1.0 CH4:1 + C2H4:1.0 H:1 + + + + + C2H4 + OH [=] CH3 + CH2O + + + 5.350000E-03 + 2.92 + -1732.700000 +

0.01

+ + + 3.190000E-02 + 2.71 + -1172.300000 +

0.025

+ + + 5.550000E-01 + 2.36 + -180.800000 +

0.1

+ + + 1.780000E+02 + 1.68 + 2060.500000 +

1.0

+ + + 2.370000E+06 + 0.56 + 6006.700000 +

10.0

+ + + 2.760000E+10 + -0.5 + 11455.100000 +

100.0

+ + + C2H4:1.0 OH:1 + CH3:1.0 CH2O:1 + + + + + C2H2 + H (+ M) [=] C2H3 (+ M) + + + 1.710000E+07 + 1.266 + 2709.000000 + + + 6.346000E+25 + -4.664 + 3780.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.788 -10200 1e-30 + + C2H2:1.0 H:1 + C2H3:1.0 + + + + + C2H3 + O2 [=] C2H2 + HO2 + + + 1.080000E+04 + 1.28 + 3322.000000 +

0.01

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0.1

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0.316

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1.0

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3.16

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10.0

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31.6

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100.0

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0.01

+ + + 5.160000E-02 + 2.73 + -768.300000 +

0.1

+ + + 5.550000E-02 + 2.73 + -658.500000 +

0.316

+ + + 4.600000E-02 + 2.76 + -492.800000 +

1.0

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3.16

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10.0

+ + + 4.470000E+05 + 0.0 + 955.000000 +

31.6

+ + + 2.020000E-02 + 2.94 + 1847.000000 +

100.0

+ + + C2H3:1.0 O2:1 + C2H2:1.0 HO2:1 + + + + + C2H3 + O2 [=] CH2CO + OH + + + 8.660000E-01 + 2.41 + 6061.000000 +

0.01

+ + + 8.910000E-01 + 2.41 + 6078.000000 +

0.1

+ + + 9.430000E-01 + 2.4 + 6112.000000 +

0.316

+ + + 1.060000E+00 + 2.39 + 6180.000000 +

1.0

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3.16

+ + + 1.390000E+00 + 2.36 + 6074.000000 +

10.0

+ + + 2.490000E+03 + 1.42 + 8480.000000 +

31.6

+ + + 1.660000E+07 + 0.36 + 12010.000000 +

100.0

+ + + C2H3:1.0 O2:1 + CH2CO:1.0 OH:1 + + + + + C2H3 + O2 [=] CH2CO + OH + + + 1.820000E-04 + 3.12 + 1331.000000 +

0.01

+ + + 2.070000E-04 + 3.11 + 1383.000000 +

0.1

+ + + 2.710000E-04 + 3.08 + 1496.000000 +

0.316

+ + + 5.260000E-04 + 3.01 + 1777.000000 +

1.0

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3.16

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10.0

+ + + 1.190000E-07 + 4.21 + 2043.000000 +

31.6

+ + + 1.300000E-06 + 3.97 + 3414.000000 +

100.0

+ + + C2H3:1.0 O2:1 + CH2CO:1.0 OH:1 + + + + + C2H3 + O2 [=] CH2O + HCO + + + 2.490000E+33 + -7.6 + 12640.000000 +

0.01

+ + + 2.430000E+33 + -7.6 + 12610.000000 +

0.1

+ + + 1.950000E+33 + -7.57 + 12490.000000 +

0.316

+ + + 2.730000E+32 + -7.32 + 11820.000000 +

1.0

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3.16

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10.0

+ + + 3.190000E+17 + -2.57 + 5578.000000 +

31.6

+ + + 2.730000E+30 + -6.28 + 16000.000000 +

100.0

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0.01

+ + + 4.590000E+12 + -1.28 + 513.000000 +

0.1

+ + + 4.810000E+12 + -1.29 + 520.600000 +

0.316

+ + + 6.080000E+12 + -1.31 + 645.700000 +

1.0

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3.16

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10.0

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31.6

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100.0

+ + + C2H3:1.0 O2:1 + CH2O:1.0 HCO:1 + + + + + C2H3 + O2 =] CH2O + H + CO + + + 5.820000E+33 + -7.6 + 12640.000000 +

0.01

+ + + 5.660000E+33 + -7.6 + 12610.000000 +

0.1

+ + + 4.550000E+33 + -7.57 + 12490.000000 +

0.316

+ + + 6.360000E+32 + -7.32 + 11820.000000 +

1.0

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3.16

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10.0

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31.6

+ + + 6.360000E+30 + -6.28 + 16000.000000 +

100.0

+ + + C2H3:1.0 O2:1 + CH2O:1.0 H:1 CO:1 + + + + + C2H3 + O2 =] CH2O + H + CO + + + 1.060000E+13 + -1.28 + 515.300000 +

0.01

+ + + 1.070000E+13 + -1.28 + 513.000000 +

0.1

+ + + 1.130000E+13 + -1.29 + 520.600000 +

0.316

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1.0

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3.16

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10.0

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31.6

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100.0

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0.01

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0.1

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0.316

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1.0

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3.16

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10.0

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31.6

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100.0

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0.01

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0.1

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0.316

+ + + 5.770000E+18 + -3.54 + 4772.000000 +

1.0

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3.16

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10.0

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31.6

+ + + 1.100000E+06 + 0.31 + 1024.000000 +

100.0

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0.01

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0.1

+ + + 4.470000E+31 + -7.55 + 12140.000000 +

0.316

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1.0

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3.16

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10.0

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31.6

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100.0

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0.01

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0.1

+ + + 6.120000E+10 + -1.16 + 397.000000 +

0.316

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1.0

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3.16

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10.0

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31.6

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100.0

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0.01

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0.025

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0.1

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1.0

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10.0

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100.0

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0.01

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0.025

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0.1

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1.0

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10.0

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100.0

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0.01

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0.1

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1.0

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10.0

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100.0

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0.01

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0.1

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1.0

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10.0

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100.0

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0.01

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0.1

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1.0

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10.0

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100.0

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0.01

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0.1

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10.0

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100.0

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0.01

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0.1

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1.0

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10.0

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100.0

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0.0013

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0.04

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1.0

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10.0

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100.0

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0.0013

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0.04

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1.0

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10.0

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100.0

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0.0013

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0.04

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1.0

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10.0

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100.0

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0.0013

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0.04

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1.0

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10.0

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100.0

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0.013

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0.9869

+ + + 4.140000E+25 + -4.92 + 26212.000000 +

9.87

+ + + 8.870000E+19 + -3.09 + 26586.000000 +

98.69

+ + + C3H6:1.0 HO2:1 + IC3H7:1.0 O2:1 + + + + + C3H5-A + C2H5 [=] C2H4 + C3H6 + + + 4.000000E+08 + 0.0 + 0.000000 + + + C3H5-A:1.0 C2H5:1 + C2H4:1.0 C3H6:1 + + + + + C3H5-A + HCO [=] C3H6 + CO + + + 6.000000E+10 + 0.0 + 0.000000 + + + C3H5-A:1.0 HCO:1 + C3H6:1.0 CO:1 + + + + + C3H5-A + O2 [=] CH3CO + CH2O + + + 1.190000E+12 + -1.01 + 20128.000000 +

1.0

+ + + 7.140000E+12 + -1.21 + 21046.000000 +

10.0

+ + + C3H5-A:1.0 O2:1 + CH3CO:1.0 CH2O:1 + + + + + C2H3 + CH2O [=] C2H4 + HCO + + + 1.110000E+04 + 1.09 + 1807.200000 +

0.001

+ + + 2.470000E+04 + 0.993 + 1994.900000 +

0.01

+ + + 2.470000E+05 + 0.704 + 2596.200000 +

0.1

+ + + 1.420000E+07 + 0.209 + 3934.200000 +

1.0

+ + + 3.450000E+10 + -0.726 + 6944.300000 +

10.0

+ + + 3.310000E+11 + -0.866 + 10965.700000 +

100.0

+ + + 1.650000E-02 + 3.17 + 9399.800000 +

1000.0

+ + + C2H3:1.0 CH2O:1 + C2H4:1.0 HCO:1 + + + + + C2H2 + CH3 [=] C3H5-A + + + 8.200000E+50 + -13.32 + 33200.000000 +

0.1

+ + + 2.680000E+50 + -12.82 + 35730.000000 +

1.0

+ + + 3.640000E+49 + -12.46 + 36127.000000 +

2.0

+ + + 1.040000E+48 + -11.89 + 36476.000000 +

5.0

+ + + 4.400000E+46 + -11.4 + 36700.000000 +

10.0

+ + + 3.800000E+41 + -9.63 + 37600.000000 +

100.0

+ + + C2H2:1.0 CH3:1 + C3H5-A:1.0 + + + + + C3H5-A + CH3 (+ M) [=] C4H8-1 (+ M) + + + 1.000000E+11 + -0.32 + -262.300000 + + + 3.910000E+54 + -12.81 + 6250.000000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.104 1606 60000 6118.4 + + C3H5-A:1.0 CH3:1 + C4H8-1:1.0 + + + + + C2H5 + C2H3 (+ M) [=] C4H8-1 (+ M) + + + 1.500000E+10 + 0.0 + 0.000000 + + + 1.550000E+50 + -11.79 + 8984.500000 + + CH4:2.0 CO:1.5 CO2:2.0 H2:2.0 H2O:6.0 + 0.198 2277.9 60000 5723.2 + + C2H5:1.0 C2H3:1 + C4H8-1:1.0 + + + + + C4H8-1 + H [=] C2H4 + C2H5 + + + 2.550000E+03 + 1.93 + 5564.000000 +

0.001

+ + + 5.560000E+03 + 1.83 + 5802.000000 +

0.01

+ + + 1.210000E+06 + 1.18 + 7472.000000 +

0.1

+ + + 9.470000E+13 + -1.03 + 13413.000000 +

1.0

+ + + 4.500000E+25 + -4.24 + 23618.000000 +

10.0

+ + + 7.020000E+29 + -5.22 + 31754.000000 +

100.0

+ + + C4H8-1:1.0 H:1 + C2H4:1.0 C2H5:1 + + + + + C4H8-1 + H [=] C2H4 + C2H5 + + + 3.450000E+04 + 1.81 + 2263.000000 +

0.001

+ + + 8.060000E+04 + 1.71 + 2522.000000 +

0.01

+ + + 1.180000E+07 + 1.1 + 4077.000000 +

0.1

+ + + 6.020000E+12 + -0.49 + 8452.000000 +

1.0

+ + + 7.580000E+18 + -2.14 + 14245.000000 +

10.0

+ + + 2.290000E+18 + -1.87 + 17243.000000 +

100.0

+ + + C4H8-1:1.0 H:1 + C2H4:1.0 C2H5:1 + + + + + C4H8-1 + H [=] C3H6 + CH3 + + + 7.830000E+06 + 1.17 + 1442.000000 +

0.001

+ + + 3.390000E+07 + 1.0 + 1895.000000 +

0.01

+ + + 3.700000E+10 + 0.14 + 4127.000000 +

0.1

+ + + 4.570000E+16 + -1.54 + 9061.000000 +

1.0

+ + + 8.570000E+20 + -2.66 + 14140.000000 +

10.0

+ + + 1.320000E+17 + -1.46 + 15383.000000 +

100.0

+ + + C4H8-1:1.0 H:1 + C3H6:1.0 CH3:1 + + + + + C4H8-1 + H [=] C3H6 + CH3 + + + 1.800000E+03 + 1.76 + 5900.000000 +

0.001

+ + + 3.460000E+03 + 1.68 + 6100.000000 +

0.01

+ + + 4.020000E+05 + 1.1 + 7574.000000 +

0.1

+ + + 1.210000E+13 + -0.99 + 13175.000000 +

1.0

+ + + 7.140000E+24 + -4.23 + 23319.000000 +

10.0

+ + + 1.000000E+30 + -5.49 + 31922.000000 +

100.0

+ + + C4H8-1:1.0 H:1 + C3H6:1.0 CH3:1 + + + + + C4H8-1 + O =] CH2CO + C2H5 + H + + + 3.050000E+03 + 1.88 + 183.000000 + + + C4H8-1:1.0 O:1 + CH2CO:1.0 C2H5:1 H:1 + + + + + C2H5 + O [=] CH3CHO + H + + + 1.100000E+11 + 0.0 + 0.000000 + + + C2H5:1.0 O:1 + CH3CHO:1.0 H:1 + + + + + C2H5 + O2 [=] CH3CHO + OH + + + 4.908000E-09 + 4.76 + 254.300000 +

0.04

+ + + 6.803000E-05 + 3.57 + 2643.000000 +

1.0

+ + + 8.265000E-01 + 2.41 + 5285.000000 +

10.0

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0.01

+ + + 8.730000E-08 + 4.57 + -618.000000 +

0.025

+ + + 4.030000E-04 + 3.54 + 1881.700000 +

0.1

+ + + 2.380000E-05 + 3.91 + 1722.700000 +

1.0

+ + + 8.250000E+05 + 1.01 + 10507.300000 +

10.0

+ + + 6.800000E+06 + 0.81 + 13867.300000 +

100.0

+ + + C2H4:1.0 OH:1 + CH3CHO:1.0 H:1 + + + + + C2H5OH [=] C2H4 + H2O + + + 3.410000E+59 + -14.2 + 83672.600000 +

0.001

+ + + 2.620000E+57 + -13.3 + 85262.200000 +

0.01

+ + + 1.650000E+52 + -11.5 + 84745.600000 +

0.1

+ + + 5.230000E+43 + -8.9 + 81506.700000 +

1.0

+ + + 4.590000E+32 + -5.6 + 76062.400000 +

10.0

+ + + 3.840000E+20 + -2.06 + 69465.500000 +

100.0

+ + + C2H5OH:1.0 + C2H4:1.0 H2O:1 + + + + + C2H5OH [=] C2H5 + OH + + + 8.100000E+46 + -11.3 + 111053.400000 +

0.001

+ + + 1.860000E+56 + -13.5 + 107238.400000 +

0.01

+ + + 4.650000E+63 + -15.0 + 109622.800000 +

0.1

+ + + 4.460000E+65 + -14.9 + 112345.000000 +

1.0

+ + + 2.790000E+61 + -13.4 + 113080.200000 +

10.0

+ + + 6.170000E+51 + -10.3 + 109940.700000 +

100.0

+ + + C2H5OH:1.0 + C2H5:1.0 OH:1 + + + + + C2H5OH + O2 [=] SC2H4OH + HO2 + + + 1.500000E+10 + 0.0 + 50150.000000 + + + C2H5OH:1.0 O2:1 + SC2H4OH:1.0 HO2:1 + + + + + C2H5OH + H [=] SC2H4OH + H2 + + + 8.790000E+00 + 2.68 + 2910.000000 + + + C2H5OH:1.0 H:1 + SC2H4OH:1.0 H2:1 + + + + + C2H5OH + OH [=] SC2H4OH + H2O + + + 7.520000E+01 + 2.49 + -1474.000000 + + + C2H5OH:1.0 OH:1 + SC2H4OH:1.0 H2O:1 + + + + + C2H5OH + HO2 [=] SC2H4OH + H2O2 + + + 7.000000E-08 + 5.26 + 7475.100000 + + + C2H5OH:1.0 HO2:1 + SC2H4OH:1.0 H2O2:1 + + + + + C2H5OH + O [=] SC2H4OH + OH + + + 1.450000E+02 + 2.47 + 876.000000 + + + C2H5OH:1.0 O:1 + SC2H4OH:1.0 OH:1 + + + + + C2H5OH + CH3 [=] SC2H4OH + CH4 + + + 1.993000E-02 + 3.37 + 7634.000000 + + + C2H5OH:1.0 CH3:1 + SC2H4OH:1.0 CH4:1 + + + + + SC2H4OH [=] CH3CHO + H + + + 5.690000E+52 + -13.38 + 45049.000000 +

0.001

+ + + 3.290000E+56 + -14.12 + 48129.000000 +

0.01

+ + + 8.580000E+57 + -14.16 + 50743.000000 +

0.1

+ + + 5.360000E+55 + -13.15 + 51886.000000 +

1.0

+ + + 1.660000E+48 + -10.64 + 50297.000000 +

10.0

+ + + 8.260000E+44 + -9.59 + 49218.000000 +

20.0

+ + + 1.010000E+40 + -8.06 + 47439.000000 +

50.0

+ + + 1.100000E+36 + -6.84 + 45899.000000 +

100.0

+ + + SC2H4OH:1.0 + CH3CHO:1.0 H:1 + + + + + SC2H4OH + O2 [=] CH3CHO + HO2 + + + 5.260000E+14 + -1.637 + 838.000000 +

0.01

+ + + 5.260000E+14 + -1.637 + 838.000000 +

0.1

+ + + 5.280000E+14 + -1.638 + 839.000000 +

1.0

+ + + 1.540000E+15 + -1.771 + 1120.000000 +

10.0

+ + + 3.780000E+17 + -2.429 + 3090.000000 +

100.0

+ + + SC2H4OH:1.0 O2:1 + CH3CHO:1.0 HO2:1 + + + diff --git a/input_folder/redKaust-C3.yaml b/input_folder/redKaust-C3.yaml new file mode 100644 index 0000000..1f1ee20 --- /dev/null +++ b/input_folder/redKaust-C3.yaml @@ -0,0 +1,2372 @@ +generator: cti2yaml +cantera-version: 2.5.1 +date: Wed, 20 Mar 2024 12:59:02 -0700 +input-files: [redKaust-C3.cti] + +units: {length: cm, quantity: mol, activation-energy: cal/mol} + +phases: +- name: gas + thermo: ideal-gas + elements: [C, H, N, O, Ar, He, Ne] + species: [AR, HE, H2, H, O2, O, H2O, OH, H2O2, HO2, CO, CO2, CH4, CH3, + CH2, CH, CH3O2, CH3OH, CH3O, CH2OH, CH2O, HCO, C2H5, C2H4, C2H3, C2H2, + CH3CO, CH2CO, HCCO, IC3H7, C3H6, C3H5-A, C4H8-1, NC7H16, NC7H15, NC7H14, + NC7H15OO, NC7H14OOH, OONC7H14OOH, NC7KET, NC5H11CO, IC8H18, C8H17, C8H16, + C8H17O2, C8H16OOH, C8H16OOH-O2, IC8KET, C6H5CH3, C6H5CH2, C6H5CHO, C6H5, + C6H6, C6H5CO, C6H5O, C5H5, C4H5-N, C2H5OH, SC2H4OH, CH3CHO, C3H4, C3H3, + C3H5, C3H8, I-C3H7, N-C3H7, C3H6OOH, OC3H5OOH, CH2CHO, C2H6, N2] + kinetics: gas + reactions: all + transport: mixture-averaged + state: + T: 300.0 + P: 1.01325e+05 + +species: +- name: AR + composition: {Ar: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967491] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 4.37967491] + transport: + model: gas + geometry: atom + diameter: 3.33 + well-depth: 136.5 + note: G5/97 +- name: HE + composition: {He: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974] + - [2.5, 0.0, 0.0, 0.0, 0.0, -745.375, 0.928723974] + transport: + model: gas + geometry: atom + diameter: 2.576 + well-depth: 10.2 + note: G5/97 +- name: H2 + composition: {H: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.34433112, 7.98052075e-03, -1.9478151e-05, 2.01572094e-08, -7.37611761e-12, + -917.935173, 0.683010238] + - [2.93286575, 8.26608026e-04, -1.46402364e-07, 1.54100414e-11, -6.888048e-16, + -813.065581, -1.02432865] + transport: + model: gas + geometry: linear + diameter: 2.92 + well-depth: 38.0 + polarizability: 0.79 + rotational-relaxation: 280.0 + note: TPIS78 +- name: H + composition: {H: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285] + - [2.5, 0.0, 0.0, 0.0, 0.0, 2.547366e+04, -0.44668285] + transport: + model: gas + geometry: atom + diameter: 2.05 + well-depth: 145.0 + note: L6/94 +- name: O2 + composition: {O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.78245636, -2.99673416e-03, 9.84730201e-06, -9.68129509e-09, 3.24372837e-12, + -1063.94356, 3.65767573] + - [3.66096065, 6.56365811e-04, -1.41149627e-07, 2.05797935e-11, -1.29913436e-15, + -1215.97718, 3.41536279] + transport: + model: gas + geometry: linear + diameter: 3.458 + well-depth: 107.4 + polarizability: 1.6 + rotational-relaxation: 3.8 + note: RUS89 +- name: O + composition: {O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.1682671, -3.27931884e-03, 6.64306396e-06, -6.12806624e-09, 2.11265971e-12, + 2.91222592e+04, 2.05193346] + - [2.54363697, -2.73162486e-05, -4.1902952e-09, 4.95481845e-12, -4.79553694e-16, + 2.9226012e+04, 4.92229457] + transport: + model: gas + geometry: atom + diameter: 2.75 + well-depth: 80.0 + note: L1/90 +- name: H2O + composition: {H: 2, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.1986352, -2.0364017e-03, 6.5203416e-06, -5.4879269e-09, 1.771968e-12, + -3.0293726e+04, -0.84900901] + - [2.6770389, 2.9731816e-03, -7.7376889e-07, 9.4433514e-11, -4.2689991e-15, + -2.9885894e+04, 6.88255] + transport: + model: gas + geometry: nonlinear + diameter: 2.605 + well-depth: 572.4 + dipole: 1.844 + rotational-relaxation: 4.0 + note: L5/89 +- name: OH + composition: {H: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.99198424, -2.40106655e-03, 4.61664033e-06, -3.87916306e-09, 1.36319502e-12, + 3368.89836, -0.103998477] + - [2.83853033, 1.10741289e-03, -2.94000209e-07, 4.20698729e-11, -2.4228989e-15, + 3697.80808, 5.84494652] + transport: + model: gas + geometry: linear + diameter: 2.75 + well-depth: 80.0 + note: IU3/03 +- name: H2O2 + composition: {H: 2, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.31515149, -8.47390622e-04, 1.76404323e-05, -2.26762944e-08, 9.08950158e-12, + -1.77067437e+04, 3.27373319] + - [4.57977305, 4.05326003e-03, -1.2984473e-06, 1.982114e-10, -1.13968792e-14, + -1.80071775e+04, 0.664970694] + transport: + model: gas + geometry: nonlinear + diameter: 3.458 + well-depth: 107.4 + rotational-relaxation: 3.8 + note: T8/03 +- name: HO2 + composition: {H: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 5000.0] + data: + - [4.30179807, -4.74912097e-03, 2.11582905e-05, -2.42763914e-08, 9.29225225e-12, + 264.018485, 3.7166622] + - [4.17228741, 1.88117627e-03, -3.46277286e-07, 1.94657549e-11, 1.76256905e-16, + 31.0206839, 2.95767672] + transport: + model: gas + geometry: nonlinear + diameter: 3.458 + well-depth: 107.4 + rotational-relaxation: 1.0 + note: T1/09 +- name: CO + composition: {C: 1, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.5795335, -6.1035369e-04, 1.0168143e-06, 9.0700586e-10, -9.0442449e-13, + -1.4344086e+04, 3.5084093] + - [3.0484859, 1.3517281e-03, -4.8579405e-07, 7.8853644e-11, -4.6980746e-15, + -1.4266117e+04, 6.0170977] + transport: + model: gas + geometry: linear + diameter: 3.65 + well-depth: 98.1 + polarizability: 1.95 + rotational-relaxation: 1.8 + note: RUS79 +- name: CO2 + composition: {C: 1, O: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.356813, 8.9841299e-03, -7.1220632e-06, 2.4573008e-09, -1.4288548e-13, + -4.8371971e+04, 9.9009035] + - [4.6365111, 2.7414569e-03, -9.9589759e-07, 1.6038666e-10, -9.1619857e-15, + -4.9024904e+04, -1.9348955] + transport: + model: gas + geometry: linear + diameter: 3.763 + well-depth: 244.0 + polarizability: 2.65 + rotational-relaxation: 2.1 + note: L7/88 +- name: CH4 + composition: {C: 1, H: 4} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [5.14911468, -0.0136622009, 4.91453921e-05, -4.84246767e-08, 1.66603441e-11, + -1.02465983e+04, -4.63848842] + - [1.65326226, 0.0100263099, -3.31661238e-06, 5.36483138e-10, -3.14696758e-14, + -1.00095936e+04, 9.90506283] + transport: + model: gas + geometry: nonlinear + diameter: 3.746 + well-depth: 141.4 + polarizability: 2.6 + rotational-relaxation: 13.0 + note: G8/99 +- name: CH3 + composition: {C: 1, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.6571797, 2.1265979e-03, 5.4583883e-06, -6.6181003e-09, 2.4657074e-12, + 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5000.0] + data: + - [-0.848379668, 0.107744052, -6.71459544e-05, 1.92996608e-08, -1.95634286e-12, + -1.65617081e+04, 39.4028041] + - [33.411312, 0.0356413407, -1.24753351e-05, 1.96747508e-09, -1.15417876e-13, + -2.92045554e+04, -147.330594] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 16THERM +- name: C8H16OOH-O2 + composition: {C: 8, H: 17, O: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1378.0, 5000.0] + data: + - [0.974524953, 0.115449803, -7.35282935e-05, 2.16812646e-08, -2.30117546e-12, + -3.43510688e+04, 34.3956598] + - [38.4821294, 0.0360972499, -1.27491745e-05, 2.0225498e-09, -1.19129555e-13, + -4.81559571e+04, -169.902551] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 16THERM +- name: IC8KET + composition: {C: 8, H: 16, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1397.0, 5000.0] + data: + - [-0.158674451, 0.111893828, -8.31304602e-05, 3.24533905e-08, -5.22031842e-12, + -5.16412602e+04, 37.1969282] + - [31.1021857, 0.036459017, -1.24943176e-05, 1.94223767e-09, -1.12782039e-13, + -6.2279878e+04, -129.876285] + transport: + model: gas + geometry: nonlinear + diameter: 6.506 + well-depth: 581.3 + dipole: 2.0 + rotational-relaxation: 1.0 + note: 4/23/16THERM +- name: C6H5CH3 + composition: {C: 7, H: 8} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-2.43395338, 0.0552665386, -1.43012515e-05, -1.34211403e-08, 6.31647638e-12, + 4433.34751, 36.6431988] + - [12.940034, 0.026691287, -9.6838505e-06, 1.5738629e-09, -9.4663601e-14, + -658.670553, -46.685542] + transport: + model: gas + geometry: nonlinear + diameter: 5.68 + well-depth: 495.3 + dipole: 0.375 + polarizability: 12.3 + rotational-relaxation: 1.0 + note: l6/87 +- name: C6H5CH2 + composition: {C: 7, H: 7} + thermo: + model: NASA7 + temperature-ranges: [250.0, 1000.0, 6000.0] + data: + - [-5.82826786, 0.0866126552, -9.21076288e-05, 6.01075277e-08, -1.82042779e-11, + 2.36090846e+04, 49.2594176] + - [14.723052, 0.023034244, -8.4847359e-06, 1.3916962e-09, -8.4247967e-14, + 1.80276246e+04, -55.8951695] + transport: + model: gas + geometry: nonlinear + diameter: 5.68 + well-depth: 495.3 + dipole: 0.375 + polarizability: 12.3 + rotational-relaxation: 1.0 + note: iu3/03 +- name: C6H5CHO + composition: {C: 7, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1386.0, 5000.0] + data: + - [-2.60353345, 0.064552181, -4.65225481e-05, 1.75020923e-08, -2.85902517e-12, + -6093.49966, 39.5197874] + - [17.4024893, 0.0189508317, -6.58694307e-06, 1.03413046e-09, -6.04793155e-14, + -1.31347923e+04, -68.3284224] + transport: + model: gas + geometry: nonlinear + diameter: 5.53 + well-depth: 622.4 + dipole: 3.0 + polarizability: 12.3 + rotational-relaxation: 1.0 + note: 5/16/90THERM +- name: C6H5 + composition: {C: 6, H: 5} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-3.07054064, 0.0482358178, -2.22615384e-05, -4.12153284e-09, 4.05326297e-12, + 3.98360456e+04, 38.5390446] + - [10.8444762, 0.0173212473, -6.29233249e-06, 1.02369961e-09, -6.16216828e-14, + 3.55919142e+04, -35.3388751] + transport: + model: gas + geometry: nonlinear + diameter: 5.349 + well-depth: 412.3 + dipole: 0.3 + polarizability: 10.32 + rotational-relaxation: 1.0 + note: T04/02 +- name: C6H6 + composition: {C: 6, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-3.09552155, 0.0489667572, -1.53120946e-05, -1.12368522e-08, 6.10448405e-12, + 8869.81257, 36.1793947] + - [11.0809576, 0.0207176746, -7.52145991e-06, 1.22320984e-09, -7.36091279e-14, + 4341.59966, -40.0033193] + transport: + model: gas + geometry: nonlinear + diameter: 5.349 + well-depth: 412.3 + polarizability: 10.32 + rotational-relaxation: 1.0 + note: G6/01 +- name: C6H5CO + composition: {C: 7, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1396.0, 5000.0] + data: + - [-1.99760308, 0.0673502233, -5.83626802e-05, 2.66387303e-08, -5.06805017e-12, + 1.024168e+04, 34.867862] + - [17.9587471, 0.0158218495, -5.48154854e-06, 8.58709339e-10, -5.01435299e-14, + 3793.61859, -70.6233364] + transport: + model: gas + geometry: nonlinear + diameter: 5.53 + well-depth: 622.4 + dipole: 2.0 + polarizability: 12.3 + rotational-relaxation: 1.0 +- name: C6H5O + composition: {C: 6, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [-3.20361501, 0.0645073124, -5.45387062e-05, 2.39900872e-08, -4.94649243e-12, + 5019.85886, 38.7526394] + - [13.722172, 0.0174688771, -6.3550452e-06, 1.03492308e-09, -6.23410504e-14, + 314.029918, -48.7892668] + transport: + model: gas + geometry: nonlinear + diameter: 5.5 + well-depth: 450.0 + dipole: 0.7 + polarizability: 10.32 + rotational-relaxation: 1.0 + note: T05/02 +- name: C5H5 + composition: {C: 5, H: 5} + thermo: + model: NASA7 + temperature-ranges: [298.15, 969.35, 3500.0] + data: + - [-3.97555377, 0.0741370931, -1.11803328e-04, 9.04628594e-08, -2.80999678e-11, + 3.01769404e+04, 36.7153605] + - [1.33675715, 0.0324793912, -1.67587774e-05, 4.03514137e-09, -3.70739036e-13, + 3.00730525e+04, 16.0315806] + transport: + model: gas + geometry: nonlinear + diameter: 5.2 + well-depth: 408.0 + dipole: 0.419 + polarizability: 8.0 + rotational-relaxation: 1.0 + note: TAK0505 +- name: C4H5-N + composition: {C: 4, H: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [-0.657590703, 0.0465379868, -5.28574743e-05, 3.69627358e-08, -1.13120066e-11, + 4.1504119e+04, 26.8753359] + - [9.8501978, 0.010779008, -1.3672125e-06, -7.7200535e-10, 1.8366314e-13, + 3.88469506e+04, -25.9917181] + transport: + model: gas + geometry: nonlinear + diameter: 5.1 + well-depth: 329.0 + rotational-relaxation: 1.0 + note: H6W/94 +- name: C2H5OH + composition: {C: 2, H: 6, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.8586957, -3.7401726e-03, 6.9555378e-05, -8.8654796e-08, 3.5168835e-11, + -2.9996132e+04, 4.8018545] + - [6.5624365, 0.015204222, -5.3896795e-06, 8.6225011e-10, -5.1289787e-14, + -3.1525621e+04, -9.4730202] + transport: + model: gas + geometry: nonlinear + diameter: 4.41 + well-depth: 470.6 + rotational-relaxation: 1.5 + note: l8/88 +- name: SC2H4OH + composition: {C: 2, H: 5, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.2228325, 5.12174798e-03, 3.48386522e-05, -4.91943637e-08, 2.01183723e-11, + -8205.03939, 8.016757] + - [6.35842302, 0.0124356276, -4.33096839e-06, 6.84530381e-10, -4.03713238e-14, + -9379.00432, -6.05106112] + transport: + model: gas + geometry: nonlinear + diameter: 4.41 + well-depth: 470.6 + rotational-relaxation: 1.5 + note: t10/04 +- name: CH3CHO + composition: {C: 2, H: 4, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.7294595, -3.1932858e-03, 4.7534921e-05, -5.7458611e-08, 2.1931112e-11, + -2.1572878e+04, 4.1030159] + - [5.4041108, 0.011723059, -4.2263137e-06, 6.8372451e-10, -4.0984863e-14, + -2.2593122e+04, -3.4807917] + transport: + model: gas + geometry: nonlinear + diameter: 3.97 + well-depth: 436.0 + rotational-relaxation: 2.0 + note: L8/88 +- name: C3H4 + composition: {C: 3, H: 4} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [2.6130445, 0.012122575, 1.853988e-05, -3.4525149e-08, 1.5335079e-11, + 2.1541567e+04, 10.226139] + - [6.3168722, 0.011133728, -3.9629378e-06, 6.3564238e-10, -3.787554e-14, + 2.0117495e+04, -10.995766] + transport: + model: gas + geometry: linear + diameter: 4.29 + well-depth: 324.8 + rotational-relaxation: 1.0 + note: '000000' +- name: C3H3 + composition: {C: 3, H: 3} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [1.35110873, 0.0327411291, -4.73827407e-05, 3.7631022e-08, -1.18541128e-11, + 4.07679941e+04, 15.2058598] + - [7.14221719, 7.61902211e-03, -2.6746003e-06, 4.24914904e-10, -2.51475443e-14, + 3.95709594e+04, -12.584869] + transport: + model: gas + geometry: linear + diameter: 4.29 + well-depth: 324.8 + rotational-relaxation: 1.0 + note: T7/11 +- name: C3H5 + composition: {C: 3, H: 5} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 3000.0] + data: + - [1.3631835, 0.019813821, 1.249706e-05, -3.3355555e-08, 1.5846571e-11, + 1.9245629e+04, 17.173214] + - [6.5007877, 0.014324731, -5.6781632e-06, 1.1080801e-09, -9.0363887e-14, + 1.7482449e+04, -11.24305] + transport: + model: gas + geometry: nonlinear + diameter: 4.22 + well-depth: 316.0 + rotational-relaxation: 1.0 + note: PD5/98 +- name: C3H8 + composition: {C: 3, H: 8} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1390.0, 5000.0] + data: + - [0.24087847, 0.0339548599, -1.60930874e-05, 2.83480628e-09, 2.78195172e-14, + -1.40362853e+04, 21.65008] + - [9.1554131, 0.0172574139, -5.85614868e-06, 9.04190155e-10, -5.22523772e-14, + -1.75762439e+04, -27.741851] + transport: + model: gas + geometry: nonlinear + diameter: 4.81 + well-depth: 303.4 + rotational-relaxation: 1.0 + note: 8/12/15 +- name: I-C3H7 + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.4449199, 0.020999112, 7.7036222e-06, -1.8476253e-08, 7.1282962e-12, + 9422.3724, 20.116317] + - [6.5192741, 0.017220104, -5.7364217e-06, 8.4130732e-10, -4.4565913e-14, + 7322.7193, -9.0830215] + transport: + model: gas + geometry: nonlinear + diameter: 4.81 + well-depth: 303.4 + rotational-relaxation: 1.0 + note: '000000' +- name: N-C3H7 + composition: {C: 3, H: 7} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.0491173, 0.026008973, 2.3542516e-06, -1.9595132e-08, 9.3720207e-12, + 1.0312346e+04, 21.136034] + - [7.7097479, 0.016031485, -5.2720238e-06, 7.5888352e-10, -3.8862719e-14, + 7976.2236, -15.515297] + transport: + model: gas + geometry: nonlinear + diameter: 4.81 + well-depth: 303.4 + rotational-relaxation: 1.0 + note: '000000' +- name: C3H6OOH + composition: {C: 3, H: 7, O: 2} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [1.91005011, 0.0411666833, -2.51630217e-05, 7.11856873e-09, -6.98838732e-13, + -1793.05093, 23.4514457] + - [14.613998, 0.0143723015, -4.88635144e-06, 7.5651962e-10, -4.38364992e-14, + -6461.01457, -45.7478245] + transport: + model: gas + geometry: nonlinear + diameter: 4.82 + well-depth: 487.9 + rotational-relaxation: 1.0 + note: '000000' +- name: OC3H5OOH + composition: {C: 3, H: 6, O: 3} + thermo: + model: NASA7 + temperature-ranges: [300.0, 1000.0, 5000.0] + data: + - [0.768933034, 0.054690588, -4.65072405e-05, 2.03159585e-08, -3.58398999e-12, + -3.63238861e+04, 26.8291637] + - [17.0285271, 0.0130716784, -4.59310856e-06, 7.26135156e-10, -4.26658337e-14, + -4.16334217e+04, -59.2513577] + transport: + model: gas + geometry: nonlinear + diameter: 4.82 + well-depth: 487.9 + rotational-relaxation: 1.0 + note: '000000' +- name: CH2CHO + composition: {C: 2, H: 3, O: 1} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [2.795026, 0.0101099472, 1.61750645e-05, -3.10303145e-08, 1.39436139e-11, + 162.944975, 12.3646657] + - [6.53928338, 7.80238629e-03, -2.76413612e-06, 4.42098906e-10, -2.6295429e-14, + -1188.58659, -8.72091393] + transport: + model: gas + geometry: nonlinear + diameter: 3.97 + well-depth: 436.0 + rotational-relaxation: 2.0 + note: T03/10 +- name: C2H6 + composition: {C: 2, H: 6} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [4.29142572, -5.50154901e-03, 5.99438458e-05, -7.08466469e-08, 2.68685836e-11, + -1.15222056e+04, 2.66678994] + - [4.04666411, 0.0153538802, -5.47039485e-06, 8.77826544e-10, -5.23167531e-14, + -1.24473499e+04, -0.968698313] + transport: + model: gas + geometry: nonlinear + diameter: 4.35 + well-depth: 247.5 + rotational-relaxation: 1.5 + note: G8/88 +- name: N2 + composition: {N: 2} + thermo: + model: NASA7 + temperature-ranges: [200.0, 1000.0, 6000.0] + data: + - [3.53100528, -1.23660988e-04, -5.02999433e-07, 2.43530612e-09, -1.40881235e-12, + -1046.97628, 2.96747038] + - [2.95257637, 1.3969004e-03, -4.92631603e-07, 7.86010195e-11, -4.60755204e-15, + -923.948688, 5.87188762] + transport: + model: gas + geometry: linear + diameter: 3.621 + well-depth: 97.53 + polarizability: 1.76 + rotational-relaxation: 4.0 + note: G8/02 + +reactions: +- equation: C3H4 + O <=> C2H4 + CO # Reaction 1 + rate-constant: {A: 2.0e+07, b: 1.8, Ea: 1000.0} +- equation: CH3 + C2H2 <=> C3H4 + H # Reaction 2 + rate-constant: {A: 2.56e+09, b: 1.1, Ea: 1.364388e+04} +- equation: C3H4 + O <=> HCCO + CH3 # Reaction 3 + rate-constant: {A: 7.3e+12, b: 0.0, Ea: 2250.0} +- equation: C3H3 + H (+ M) <=> C3H4 (+ M) # Reaction 4 + type: falloff + low-P-rate-constant: {A: 9.0e+15, b: 1.0, Ea: 0.0} + high-P-rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0e+30, T1: 1.0e-30} +- equation: C3H3 + HO2 <=> C3H4 + O2 # Reaction 5 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 0.0} +- equation: C3H4 + OH <=> C3H3 + H2O # Reaction 6 + rate-constant: {A: 5.3e+06, b: 2.0, Ea: 2000.0} +- equation: C3H3 + O2 <=> CH2CO + HCO # Reaction 7 + rate-constant: {A: 3.0e+10, b: 0.0, Ea: 2868.07} +- equation: C3H4 + H (+ M) <=> C3H5 (+ M) # Reaction 8 + type: falloff + low-P-rate-constant: {A: 3.0e+24, b: -2.0, Ea: 0.0} + high-P-rate-constant: {A: 4.0e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.8, T3: 1.0e+30, T1: 1.0e-30} +- equation: C3H5 + H <=> C3H4 + H2 # Reaction 9 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} +- equation: C3H5 + O2 <=> C3H4 + HO2 # Reaction 10 + rate-constant: {A: 4.99e+15, b: -1.4, Ea: 2.242806e+04} +- equation: C3H5 + CH3 <=> C3H4 + CH4 # Reaction 11 + rate-constant: {A: 3.0e+12, b: -0.32, Ea: -130.98} +- equation: C2H2 + CH3 (+ M) <=> C3H5 (+ M) # Reaction 12 + type: falloff + low-P-rate-constant: {A: 2.0e+09, b: 1.0, Ea: 0.0} + high-P-rate-constant: {A: 6.0e+08, b: 0.0, Ea: 0.0} + Troe: {A: 0.5, T3: 1.0e+30, T1: 1.0e-30} +- equation: C3H5 + OH <=> C3H4 + H2O # Reaction 13 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H3 + HCO <=> C3H4 + CO # Reaction 14 + rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} +- equation: C3H3 + HO2 <=> OH + CO + C2H3 # Reaction 15 + rate-constant: {A: 8.0e+11, b: 0.0, Ea: 0.0} +- equation: C3H4 + O2 <=> CH3 + HCO + CO # Reaction 16 + rate-constant: {A: 4.0e+14, b: 0.0, Ea: 4.1826e+04} +- equation: C3H6 + O <=> C2H5 + HCO # Reaction 17 + rate-constant: {A: 3.5e+07, b: 1.65, Ea: -972.75} +- equation: C3H6 + OH <=> C3H5 + H2O # Reaction 18 + rate-constant: {A: 3.1e+06, b: 2.0, Ea: -298.28} +- equation: C3H6 + O <=> CH2CO + CH3 + H # Reaction 19 + rate-constant: {A: 1.2e+08, b: 1.65, Ea: 327.44} +- equation: C3H6 + H <=> C3H5 + H2 # Reaction 20 + rate-constant: {A: 1.7e+05, b: 2.5, Ea: 2492.83} +- equation: C3H5 + H (+ M) <=> C3H6 (+ M) # Reaction 21 + type: falloff + low-P-rate-constant: {A: 1.33e+60, b: -12.0, Ea: 5967.97} + high-P-rate-constant: {A: 2.0e+14, b: 0.0, Ea: 0.0} + Troe: {A: 0.02, T3: 1097.0, T1: 1097.0, T2: 6860.0} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, + H2O: 6.0} +- equation: C3H5 + HO2 <=> C3H6 + O2 # Reaction 22 + rate-constant: {A: 2.66e+12, b: 0.0, Ea: 0.0} +- equation: C3H5 + HO2 <=> OH + C2H3 + CH2O # Reaction 23 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH3 (+ M) <=> C3H6 (+ M) # Reaction 24 + type: falloff + low-P-rate-constant: {A: 4.27e+58, b: -11.94, Ea: 9770.55} + high-P-rate-constant: {A: 2.5e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.175, T3: 1341.0, T1: 6.0e+04, T2: 1.014e+04} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, + H2O: 6.0} +- equation: C3H6 + H <=> C2H4 + CH3 # Reaction 25 + rate-constant: {A: 1.6e+22, b: -2.39, Ea: 1.118547e+04} +- equation: CH3 + C2H3 <=> C3H5 + H # Reaction 26 + rate-constant: {A: 1.5e+24, b: -2.83, Ea: 1.861855e+04} +- equation: C3H8 (+ M) <=> CH3 + C2H5 (+ M) # Reaction 27 + type: falloff + low-P-rate-constant: {A: 7.83e+18, b: 0.0, Ea: 6.497801e+04} + high-P-rate-constant: {A: 1.1e+17, b: 0.0, Ea: 8.439293e+04} + Troe: {A: 0.76, T3: 1900.0, T1: 38.0} +- equation: C3H8 + O2 <=> I-C3H7 + HO2 # Reaction 28 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 4.75e+04} +- equation: C3H8 + O2 <=> N-C3H7 + HO2 # Reaction 29 + rate-constant: {A: 4.0e+13, b: 0.0, Ea: 5.093212e+04} +- equation: C3H8 + H <=> I-C3H7 + H2 # Reaction 30 + rate-constant: {A: 1.3e+06, b: 2.4, Ea: 4471.08} +- equation: C3H8 + H <=> N-C3H7 + H2 # Reaction 31 + rate-constant: {A: 1.33e+06, b: 2.54, Ea: 6761.47} +- equation: C3H8 + O <=> I-C3H7 + OH # Reaction 32 + rate-constant: {A: 4.76e+04, b: 2.71, Ea: 2107.31} +- equation: C3H8 + O <=> N-C3H7 + OH # Reaction 33 + rate-constant: {A: 1.9e+05, b: 2.68, Ea: 3718.45} +- equation: C3H8 + OH <=> N-C3H7 + H2O # Reaction 34 + rate-constant: {A: 1.0e+10, b: 1.0, Ea: 1599.9} +- equation: C3H8 + OH <=> I-C3H7 + H2O # Reaction 35 + rate-constant: {A: 2.0e+07, b: -1.6, Ea: -99.9} +- equation: C3H8 + HO2 <=> I-C3H7 + H2O2 # Reaction 36 + rate-constant: {A: 9640.0, b: 2.6, Ea: 1.39173e+04} +- equation: C3H8 + HO2 <=> N-C3H7 + H2O2 # Reaction 37 + rate-constant: {A: 4.76e+04, b: 2.55, Ea: 1.64914e+04} +- equation: I-C3H7 + C3H8 <=> N-C3H7 + C3H8 # Reaction 38 + rate-constant: {A: 8.4e-03, b: 4.2, Ea: 8675.91} +- equation: C3H6 + H (+ M) <=> I-C3H7 (+ M) # Reaction 39 + type: falloff + low-P-rate-constant: {A: 8.7e+42, b: -7.5, Ea: 4732.31} + high-P-rate-constant: {A: 1.33e+13, b: 0.0, Ea: 1560.71} + Troe: {A: 1.0, T3: 1000.0, T1: 645.4, T2: 6844.0} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, + H2O: 6.0} +- equation: I-C3H7 + O2 <=> C3H6 + HO2 # Reaction 40 + rate-constant: {A: 1.3e+11, b: 0.0, Ea: 0.0} +- equation: N-C3H7 (+ M) <=> CH3 + C2H4 (+ M) # Reaction 41 + type: falloff + low-P-rate-constant: {A: 5.49e+49, b: -10.0, Ea: 3.577892e+04} + high-P-rate-constant: {A: 1.23e+13, b: -0.1, Ea: 3.021033e+04} + Troe: {A: -1.17, T3: 251.0, T1: 1.0e-15, T2: 1185.0} +- equation: H + C3H6 (+ M) <=> N-C3H7 (+ M) # Reaction 42 + type: falloff + low-P-rate-constant: {A: 6.26e+38, b: -6.66, Ea: 7000.48} + high-P-rate-constant: {A: 1.33e+13, b: 0.0, Ea: 3260.04} + Troe: {A: 1.0, T3: 1000.0, T1: 1310.0, T2: 4.81e+04} + efficiencies: {AR: 0.7, C2H6: 3.0, CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, + H2O: 6.0} +- equation: N-C3H7 + O2 <=> C3H6 + HO2 # Reaction 43 + rate-constant: {A: 3.5e+16, b: -1.6, Ea: 3500.0} +- equation: N-C3H7 + O2 <=> C3H6OOH # Reaction 44 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C3H6OOH <=> C3H6 + HO2 # Reaction 45 + rate-constant: {A: 2.5e+35, b: -8.3, Ea: 2.2e+04} +- equation: C3H6OOH + O2 <=> OC3H5OOH + OH # Reaction 46 + rate-constant: {A: 1.5e+08, b: 0.0, Ea: -7000.0} +- equation: OC3H5OOH <=> CH2CHO + CH2O + OH # Reaction 47 + rate-constant: {A: 1.0e+15, b: 0.0, Ea: 4.3e+04} +- equation: C6H5CH3 + OH <=> C6H5CH2 + H2O # Reaction 48 + rate-constant: {A: 7.7e+04, b: 1.39, Ea: -602.0} +- equation: C6H5CH3 + O2 <=> C6H5CH2 + HO2 # Reaction 49 + rate-constant: {A: 1.5e+06, b: 2.0, Ea: 3.0e+04} +- equation: C6H5CH2 + OH <=> C6H5CHO + H2 # Reaction 50 + rate-constant: {A: 3.0e+14, b: 0.0, Ea: 0.0} +- equation: C6H5CH2 + HO2 <=> C6H5CHO + H2O # Reaction 51 + rate-constant: {A: 3.0e+14, b: 0.0, Ea: 0.0} +- equation: C6H5CH2 + O <=> C6H5CHO + H # Reaction 52 + rate-constant: {A: 2.11e+15, b: 0.0, Ea: 0.0} +- equation: C6H5CH2 + O <=> C6H5 + CH2O # Reaction 53 + rate-constant: {A: 5.95e+13, b: 0.0, Ea: 0.0} +- equation: C6H5CH3 (+ M) <=> C6H5CH2 + H (+ M) # Reaction 54 + type: falloff + low-P-rate-constant: {A: 1.0e+98, b: -22.9, Ea: 9.99e+04} + high-P-rate-constant: {A: 2.78e+15, b: 0.17, Ea: 9.12e+04} + Troe: {A: 0.0655, T3: 15.1, T1: 1.0e+10, T2: 7.6e+07} +- equation: C6H5CH3 (+ M) <=> C6H5 + CH3 (+ M) # Reaction 55 + type: falloff + low-P-rate-constant: {A: 1.0e+98, b: -23.0, Ea: 1.22e+05} + high-P-rate-constant: {A: 1.95e+27, b: -3.16, Ea: 1.07e+05} + Troe: {A: 0.705, T3: 1.0e+10, T1: 460.0, T2: 8.21e+09} +- equation: C6H5CH3 + H <=> C6H6 + CH3 # Reaction 56 + rate-constant: {A: 9.49e+05, b: 2.0, Ea: 944.0} +- equation: C6H5CHO + H <=> C6H5CO + H2 # Reaction 57 + rate-constant: {A: 1.31e+05, b: 2.58, Ea: 1220.0} +- equation: C6H5CHO + OH <=> C6H5CO + H2O # Reaction 58 + rate-constant: {A: 3.37e+12, b: 0.0, Ea: -619.0} +- equation: C6H5 + CO <=> C6H5CO # Reaction 59 + rate-constant: {A: 1.7e+12, b: 0.63, Ea: 1.69e+04} +- equation: C6H5 + H (+ M) <=> C6H6 (+ M) # Reaction 60 + type: falloff + low-P-rate-constant: {A: 6.6e+77, b: -16.3, Ea: 7000.0} + high-P-rate-constant: {A: 1.0e+16, b: 0.0, Ea: 0.0} + Troe: {A: 1.0, T3: 0.1, T1: 585.0, T2: 6110.0} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: C6H6 + H <=> C6H5 + H2 # Reaction 61 + rate-constant: {A: 2.5e+14, b: 0.0, Ea: 1.6e+04} +- equation: C6H6 + O <=> C6H5 + OH # Reaction 62 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 1.47e+04} +- equation: C6H6 + OH <=> C6H5 + H2O # Reaction 63 + rate-constant: {A: 1.2, b: 4.1, Ea: -301.0} +- equation: C6H5 + O2 <=> C6H5O + O # Reaction 64 + rate-constant: {A: 6.0e+15, b: 0.0, Ea: 1.12e+04} +- equation: C6H5O <=> CO + C5H5 # Reaction 65 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 3.5e+04} +- equation: C5H5 + O <=> C4H5-N + CO # Reaction 66 + rate-constant: {A: 3.2e+13, b: -0.17, Ea: 440.0} +- equation: C2H3 + C2H2 <=> C4H5-N # Reaction 67 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.0132 atm, A: 1.1e+31, b: -7.14, Ea: 5600.0} + - {P: 0.0263 atm, A: 1.1e+32, b: -7.33, Ea: 6200.0} + - {P: 0.12 atm, A: 2.4e+31, b: -6.95, Ea: 5600.0} + - {P: 1.0 atm, A: 9.3e+38, b: -8.76, Ea: 1.2e+04} + - {P: 10.0 atm, A: 8.1e+37, b: -8.09, Ea: 1.34e+04} +- equation: NC7H16 + O2 => NC7H15 + HO2 # Reaction 68 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 5.0424099e+04} +- equation: NC7H15 + HO2 => NC7H16 + O2 # Reaction 69 + rate-constant: {A: 6.0e+11, b: 0.0, Ea: 1172.53} +- equation: NC7H16 + OH => NC7H15 + H2O # Reaction 70 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 2906.981} +- equation: NC7H16 + HO2 => NC7H15 + H2O2 # Reaction 71 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 1.9534197e+04} +- equation: NC7H15 + O2 => NC7H15OO # Reaction 72 + rate-constant: {A: 9.0e+12, b: 0.0, Ea: 0.0} +- equation: NC7H15OO => NC7H15 + O2 # Reaction 73 + rate-constant: {A: 1.25e+15, b: 0.0, Ea: 3.35108e+04} +- equation: NC7H15OO <=> NC7H14OOH # Reaction 74 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: 2.1350315e+04} +- equation: NC7H14OOH + O2 => OONC7H14OOH # Reaction 75 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: OONC7H14OOH => NC7H14OOH + O2 # Reaction 76 + rate-constant: {A: 4.44e+10, b: 0.0, Ea: 2.2957798e+04} +- equation: OONC7H14OOH => NC7KET + OH # Reaction 77 + rate-constant: {A: 2.0e+11, b: 0.0, Ea: 1.8345971e+04} +- equation: NC7KET => OH + CH2O + NC5H11CO # Reaction 78 + rate-constant: {A: 4.0e+15, b: 0.0, Ea: 3.9e+04} +- equation: NC5H11CO + O2 => IC3H7 + C2H3 + CO + HO2 # Reaction 79 + rate-constant: {A: 3.16e+13, b: 0.0, Ea: 1.0e+04} +- equation: NC7H15OO <=> NC7H14 + HO2 # Reaction 80 + rate-constant: {A: 2.8e+12, b: 0.0, Ea: 2.8e+04} +- equation: NC7H14 + O2 => C3H6 + C2H5 + CH2O + HCO # Reaction 81 + rate-constant: {A: 3.16e+13, b: 0.0, Ea: 1.0e+04} +- equation: NC7H15 => C3H6 + C2H5 + C2H4 # Reaction 82 + rate-constant: {A: 5.0e+08, b: 0.0, Ea: 1.0e+04} +- equation: IC8H18 + HO2 => C8H17 + H2O2 # Reaction 83 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 1.874e+04} +- equation: C8H17 + H2O2 => IC8H18 + HO2 # Reaction 84 + rate-constant: {A: 5.0e+12, b: 0.0, Ea: 1.04e+04} +- equation: IC8H18 + O2 => C8H17 + HO2 # Reaction 85 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 5.0271e+04} +- equation: C8H17 + HO2 => IC8H18 + O2 # Reaction 86 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 1475.0} +- equation: IC8H18 + OH => C8H17 + H2O # Reaction 87 + rate-constant: {A: 1.46e+08, b: 2.03, Ea: 0.0} +- equation: C8H17 + H2O => IC8H18 + OH # Reaction 88 + rate-constant: {A: 5.0e+15, b: 0.0, Ea: 2.565e+04} +- equation: C8H17 => IC3H7 + C3H6 + C2H4 # Reaction 89 + rate-constant: {A: 3.0e+13, b: -1.27, Ea: 1.0e+04} +- equation: C8H17 + O2 => C8H17O2 # Reaction 90 + rate-constant: {A: 2.5e+12, b: 0.0, Ea: 465.0} +- equation: C8H17O2 => C8H17 + O2 # Reaction 91 + rate-constant: {A: 2.5e+15, b: 0.0, Ea: 3.13e+04} +- equation: C8H17O2 => C8H16OOH # Reaction 92 + rate-constant: {A: 2.86e+10, b: 1.23, Ea: 2.2e+04} +- equation: C8H16OOH => C8H17O2 # Reaction 93 + rate-constant: {A: 1.372338e+08, b: 1.2849540893983, Ea: 6835.5605796388} +- equation: C8H17O2 <=> C8H16 + HO2 # Reaction 94 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 10.0 atm, A: 2.0e+14, b: 0.0, Ea: 2.6056e+04} + - {P: 20.0 atm, A: 2.5e+14, b: 0.0, Ea: 2.6056e+04} + - {P: 40.0 atm, A: 3.5e+14, b: 0.0, Ea: 2.6056e+04} +- equation: C8H16OOH + O2 => C8H16OOH-O2 # Reaction 95 + rate-constant: {A: 3.0e+14, b: 0.0, Ea: 0.0} +- equation: C8H16OOH-O2 => C8H16OOH + O2 # Reaction 96 + rate-constant: {A: 2.0e+15, b: 0.0, Ea: 3.39e+04} +- equation: C8H16OOH-O2 <=> IC8KET + OH # Reaction 97 + rate-constant: {A: 2.53e+12, b: 0.0, Ea: 2.6e+04} +- equation: C8H16 + O2 => IC3H7 + CH4 + C2H2 + CH2O + HCO # Reaction 98 + rate-constant: {A: 3.16e+13, b: 0.0, Ea: 1.0e+04} +- equation: IC8KET => CH2O + CH3 + OH + C4H8-1 + CH2CO # Reaction 99 + rate-constant: {A: 1.0e+16, b: 0.0, Ea: 4.16e+04} +- equation: H2 + M <=> H + H + M # Reaction 100 + type: three-body + rate-constant: {A: 4.577e+19, b: -1.4, Ea: 1.044e+05} + efficiencies: {CH4: 2.0, CO: 1.9, CO2: 3.8, H2: 2.5, H2O: 12.0} +- equation: H2 + O <=> H + OH # Reaction 101 + rate-constant: {A: 5.08e+04, b: 2.67, Ea: 6292.0} +- equation: H2 + OH <=> H + H2O # Reaction 102 + rate-constant: {A: 4.38e+13, b: 0.0, Ea: 6990.0} +- equation: O + O + M <=> O2 + M # Reaction 103 + type: three-body + rate-constant: {A: 6.165e+15, b: -0.5, Ea: 0.0} + efficiencies: {CH4: 2.0, CO: 1.9, CO2: 3.8, H2: 2.5, H2O: 12.0} +- equation: O2 + H <=> O + OH # Reaction 104 + rate-constant: {A: 1.04e+14, b: 0.0, Ea: 1.5286e+04} +- equation: H + OH + M <=> H2O + M # Reaction 105 + type: three-body + rate-constant: {A: 3.5e+22, b: -2.0, Ea: 0.0} + efficiencies: {CH4: 2.0, H2: 0.73, H2O: 3.65} +- equation: O + H2O <=> OH + OH # Reaction 106 + rate-constant: {A: 6.7e+07, b: 1.704, Ea: 1.49868e+04} +- equation: O + H + M <=> OH + M # Reaction 107 + type: three-body + rate-constant: {A: 4.714e+18, b: -1.0, Ea: 0.0} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.5, H2O: 12.0} +- equation: H2O2 (+ M) <=> OH + OH (+ M) # Reaction 108 + type: falloff + low-P-rate-constant: {A: 2.49e+24, b: -2.3, Ea: 4.8749e+04} + high-P-rate-constant: {A: 2.0e+12, b: 0.9, Ea: 4.8749e+04} + Troe: {A: 0.43, T3: 1.0e-30, T1: 1.0e+30} + efficiencies: {CO: 2.8, CO2: 1.6, H2: 3.7, H2O: 7.65, H2O2: 7.7, O2: 1.2} +- equation: H2O2 + H <=> H2O + OH # Reaction 109 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 3970.0} +- equation: H2O2 + H <=> H2 + HO2 # Reaction 110 + rate-constant: {A: 2.15e+10, b: 1.0, Ea: 6000.0} +- equation: H2O2 + O <=> OH + HO2 # Reaction 111 + rate-constant: {A: 9.55e+06, b: 2.0, Ea: 3970.0} +- equation: H2O2 + OH <=> H2O + HO2 # Reaction 112 + rate-constant: {A: 1.74e+12, b: 0.0, Ea: 318.0} + duplicate: true +- equation: H2O2 + OH <=> H2O + HO2 # Reaction 113 + rate-constant: {A: 7.59e+13, b: 0.0, Ea: 7269.0} + duplicate: true +- equation: HO2 + H <=> OH + OH # Reaction 114 + rate-constant: {A: 7.079e+13, b: 0.0, Ea: 295.0} +- equation: HO2 + H <=> H2 + O2 # Reaction 115 + rate-constant: {A: 1.1402e+10, b: 1.0827, Ea: 553.78} +- equation: HO2 + O <=> OH + O2 # Reaction 116 + rate-constant: {A: 3.25e+13, b: 0.0, Ea: 0.0} +- equation: OH + HO2 <=> H2O + O2 # Reaction 117 + rate-constant: {A: 7.0e+12, b: 0.0, Ea: -1092.96} + duplicate: true +- equation: OH + HO2 <=> H2O + O2 # Reaction 118 + rate-constant: {A: 4.5e+14, b: 0.0, Ea: 1.09296e+04} + duplicate: true +- equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 119 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 1.10408832e+04} + duplicate: true +- equation: HO2 + HO2 <=> H2O2 + O2 # Reaction 120 + rate-constant: {A: 1.9e+11, b: 0.0, Ea: -1408.9248} + duplicate: true +- equation: H + O2 (+ M) <=> HO2 (+ M) # Reaction 121 + type: falloff + low-P-rate-constant: {A: 1.737e+19, b: -1.23, Ea: 0.0} + high-P-rate-constant: {A: 4.65e+12, b: 0.44, Ea: 0.0} + Troe: {A: 0.67, T3: 1.0e-30, T1: 1.0e+30, T2: 1.0e+30} + efficiencies: {CH4: 2.0, CO: 1.9, CO2: 3.8, H2: 1.3, H2O: 10.0} +- equation: CO + O (+ M) <=> CO2 (+ M) # Reaction 122 + type: falloff + low-P-rate-constant: {A: 1.173e+24, b: -2.79, Ea: 4191.0} + high-P-rate-constant: {A: 1.362e+10, b: 0.0, Ea: 2384.0} + efficiencies: {CO: 1.75, CO2: 3.6, H2: 2.0, H2O: 12.0} +- equation: CO + OH <=> CO2 + H # Reaction 123 + rate-constant: {A: 7.015e+04, b: 2.053, Ea: -355.7} + duplicate: true +- equation: CO + OH <=> CO2 + H # Reaction 124 + rate-constant: {A: 5.757e+12, b: -0.664, Ea: 331.8} + duplicate: true +- equation: CO + HO2 <=> CO2 + OH # Reaction 125 + rate-constant: {A: 1.57e+05, b: 2.18, Ea: 1.794e+04} +- equation: CO + O2 <=> CO2 + O # Reaction 126 + rate-constant: {A: 1.119e+12, b: 0.0, Ea: 4.77e+04} +- equation: CH3 + H (+ M) <=> CH4 (+ M) # Reaction 127 + type: falloff + low-P-rate-constant: {A: 2.477e+33, b: -4.76, Ea: 2440.0} + high-P-rate-constant: {A: 1.27e+16, b: -0.63, Ea: 383.0} + Troe: {A: 0.783, T3: 74.0, T1: 2941.0, T2: 6964.0} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: CH4 + H <=> CH3 + H2 # Reaction 128 + rate-constant: {A: 6.14e+05, b: 2.5, Ea: 9587.0} +- equation: CH4 + O <=> CH3 + OH # Reaction 129 + rate-constant: {A: 1.02e+09, b: 1.5, Ea: 8600.0} +- equation: CH4 + OH <=> CH3 + H2O # Reaction 130 + rate-constant: {A: 5.83e+04, b: 2.6, Ea: 2190.0} +- equation: CH4 + HO2 <=> CH3 + H2O2 # Reaction 131 + rate-constant: {A: 11.3, b: 3.74, Ea: 2.101e+04} +- equation: CH3 + HO2 <=> CH4 + O2 # Reaction 132 + rate-constant: {A: 1.16e+05, b: 2.23, Ea: -3022.0} +- equation: CH4 + CH2 <=> CH3 + CH3 # Reaction 133 + rate-constant: {A: 2.46e+06, b: 2.0, Ea: 8270.0} +- equation: CH2 + H (+ M) <=> CH3 (+ M) # Reaction 134 + type: falloff + low-P-rate-constant: {A: 3.2e+27, b: -3.14, Ea: 1230.0} + high-P-rate-constant: {A: 2.5e+16, b: -0.8, Ea: 0.0} + Troe: {A: 0.68, T3: 78.0, T1: 1995.0, T2: 5590.0} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: CH2 + O2 <=> HCO + OH # Reaction 135 + rate-constant: {A: 1.06e+13, b: 0.0, Ea: 1500.0} +- equation: CH2 + O2 => CO2 + H + H # Reaction 136 + rate-constant: {A: 2.64e+12, b: 0.0, Ea: 1500.0} +- equation: CH2 + O => CO + H + H # Reaction 137 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + H <=> CH + H2 # Reaction 138 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + OH <=> CH + H2O # Reaction 139 + rate-constant: {A: 1.13e+07, b: 2.0, Ea: 3000.0} +- equation: CH + O2 <=> HCO + O # Reaction 140 + rate-constant: {A: 3.3e+13, b: 0.0, Ea: 0.0} +- equation: CH + O <=> CO + H # Reaction 141 + rate-constant: {A: 5.7e+13, b: 0.0, Ea: 0.0} +- equation: CH + OH <=> HCO + H # Reaction 142 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + H2O <=> H + CH2O # Reaction 143 + rate-constant: {A: 1.774e+16, b: -1.22, Ea: 23.8} +- equation: CH + CO2 <=> HCO + CO # Reaction 144 + rate-constant: {A: 1.7e+12, b: 0.0, Ea: 685.0} +- equation: CH3 + O2 (+ M) <=> CH3O2 (+ M) # Reaction 145 + type: falloff + low-P-rate-constant: {A: 6.85e+24, b: -3.0, Ea: 0.0} + high-P-rate-constant: {A: 7.812e+09, b: 0.9, Ea: 0.0} + Troe: {A: 0.6, T3: 1000.0, T1: 70.0, T2: 1700.0} +- equation: CH3 + O2 <=> CH3O + O # Reaction 146 + rate-constant: {A: 7.546e+12, b: 0.0, Ea: 2.832e+04} +- equation: CH3 + O2 <=> CH2O + OH # Reaction 147 + rate-constant: {A: 2.641, b: 3.283, Ea: 8105.0} +- equation: CH3 + O <=> CH2O + H # Reaction 148 + rate-constant: {A: 5.54e+13, b: 0.05, Ea: -136.0} +- equation: CH3 + OH <=> CH2O + H2 # Reaction 149 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 3.502e+05, b: 1.441, Ea: -3244.0} + - {P: 0.1 atm, A: 8.854e+05, b: 1.327, Ea: -2975.0} + - {P: 1.0 atm, A: 1.65e+07, b: 0.973, Ea: -2010.0} + - {P: 10.0 atm, A: 5.374e+09, b: 0.287, Ea: 280.0} + - {P: 100.0 atm, A: 9.494e+18, b: -2.199, Ea: 9769.0} +- equation: CH3 + OH <=> CH2OH + H # Reaction 150 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.621e+10, b: 0.965, Ea: 3214.0} + - {P: 0.1 atm, A: 1.807e+10, b: 0.95, Ea: 3247.0} + - {P: 1.0 atm, A: 4.686e+10, b: 0.833, Ea: 3566.0} + - {P: 10.0 atm, A: 1.525e+13, b: 0.134, Ea: 5641.0} + - {P: 100.0 atm, A: 3.59e+14, b: -0.186, Ea: 8601.0} +- equation: CH3 + OH <=> H + CH3O # Reaction 151 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.186e+09, b: 1.016, Ea: 1.194e+04} + - {P: 0.1 atm, A: 1.188e+09, b: 1.016, Ea: 1.194e+04} + - {P: 1.0 atm, A: 1.23e+09, b: 1.011, Ea: 1.195e+04} + - {P: 10.0 atm, A: 1.798e+09, b: 0.965, Ea: 1.206e+04} + - {P: 100.0 atm, A: 5.242e+10, b: 0.551, Ea: 1.307e+04} +- equation: CH3 + OH <=> CH2 + H2O # Reaction 152 + rate-constant: {A: 4.293e+04, b: 2.568, Ea: 3997.8} +- equation: CH3 + HO2 <=> CH3O + OH # Reaction 153 + rate-constant: {A: 1.0e+12, b: 0.269, Ea: -687.5} +- equation: CH3O2 + O <=> CH3O + O2 # Reaction 154 + rate-constant: {A: 3.6e+13, b: 0.0, Ea: 0.0} +- equation: CH3O2 + H <=> CH3O + OH # Reaction 155 + rate-constant: {A: 9.6e+13, b: 0.0, Ea: 0.0} +- equation: CH3O2 + OH <=> CH3OH + O2 # Reaction 156 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O2 + CH3 <=> CH3O + CH3O # Reaction 157 + rate-constant: {A: 5.08e+12, b: 0.0, Ea: -1411.0} +- equation: CH3O2 + CH3O2 => CH2O + CH3OH + O2 # Reaction 158 + rate-constant: {A: 3.11e+14, b: -1.61, Ea: -1051.0} +- equation: CH3O2 + CH3O2 => O2 + CH3O + CH3O # Reaction 159 + rate-constant: {A: 1.4e+16, b: -1.61, Ea: 1860.0} +- equation: CH3OH (+ M) <=> CH3 + OH (+ M) # Reaction 160 + type: falloff + low-P-rate-constant: {A: 1.5e+43, b: -6.995, Ea: 9.79922e+04} + high-P-rate-constant: {A: 2.084e+18, b: -0.615, Ea: 9.25406e+04} + Troe: {A: -0.4748, T3: 3.558e+04, T1: 1116.0, T2: 9023.0} +- equation: CH3OH (+ M) <=> CH2OH + H (+ M) # Reaction 161 + type: falloff + low-P-rate-constant: {A: 3.39e+42, b: -7.244, Ea: 1.052303e+05} + high-P-rate-constant: {A: 7.896e-03, b: 5.038, Ea: 8.44674e+04} + Troe: {A: -73.91, T3: 3.705e+04, T1: 4.15e+04, T2: 5220.0} +- equation: CH3OH + H <=> CH3O + H2 # Reaction 162 + rate-constant: {A: 1.99e+05, b: 2.56, Ea: 1.03e+04} +- equation: CH3OH + H <=> CH2OH + H2 # Reaction 163 + rate-constant: {A: 3.07e+05, b: 2.55, Ea: 5440.0} +- equation: CH3OH + O <=> CH3O + OH # Reaction 164 + rate-constant: {A: 3.88e+04, b: 2.5, Ea: 3080.0} +- equation: CH3OH + O <=> CH2OH + OH # Reaction 165 + rate-constant: {A: 3.88e+05, b: 2.5, Ea: 3080.0} +- equation: CH3OH + OH <=> CH3O + H2O # Reaction 166 + rate-constant: {A: 150.0, b: 3.03, Ea: -763.0} +- equation: CH3OH + OH <=> CH2OH + H2O # Reaction 167 + rate-constant: {A: 3.08e+04, b: 2.65, Ea: -806.7} +- equation: CH3OH + O2 <=> CH3O + HO2 # Reaction 168 + rate-constant: {A: 3.58e+04, b: 2.27, Ea: 4.27645e+04} +- equation: CH3OH + O2 <=> CH2OH + HO2 # Reaction 169 + rate-constant: {A: 3.58e+05, b: 2.27, Ea: 4.27645e+04} +- equation: CH3OH + HO2 <=> CH3O + H2O2 # Reaction 170 + rate-constant: {A: 1.22e+12, b: 0.0, Ea: 2.00707e+04} +- equation: CH3OH + HO2 <=> CH2OH + H2O2 # Reaction 171 + rate-constant: {A: 3.26e+13, b: 0.0, Ea: 1.87822e+04} +- equation: CH3OH + CH3 <=> CH2OH + CH4 # Reaction 172 + rate-constant: {A: 0.213, b: 3.953, Ea: 7055.1} +- equation: CH3OH + CH3 <=> CH3O + CH4 # Reaction 173 + rate-constant: {A: 3220.0, b: 2.425, Ea: 8579.5} +- equation: CH3OH + HCO <=> CH2OH + CH2O # Reaction 174 + rate-constant: {A: 9630.0, b: 2.9, Ea: 1.311e+04} +- equation: CH3OH + CH3O <=> CH2OH + CH3OH # Reaction 175 + rate-constant: {A: 3.0e+11, b: 0.0, Ea: 4074.0} +- equation: CH2OH + O2 <=> CH2O + HO2 # Reaction 176 + rate-constant: {A: 1.51e+15, b: -1.0, Ea: 0.0} + duplicate: true +- equation: CH2OH + O2 <=> CH2O + HO2 # Reaction 177 + rate-constant: {A: 2.41e+14, b: 0.0, Ea: 5017.0} + duplicate: true +- equation: CH2OH + H <=> CH2O + H2 # Reaction 178 + rate-constant: {A: 6.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2OH + HO2 <=> CH2O + H2O2 # Reaction 179 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + HCO <=> CH2O + CH2O # Reaction 180 + rate-constant: {A: 1.8e+14, b: 0.0, Ea: 0.0} +- equation: CH2OH + HCO <=> CH3OH + CO # Reaction 181 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + CH3O <=> CH2O + CH3OH # Reaction 182 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + OH <=> H2O + CH2O # Reaction 183 + rate-constant: {A: 2.4e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + O <=> OH + CH2O # Reaction 184 + rate-constant: {A: 4.2e+13, b: 0.0, Ea: 0.0} +- equation: CH2OH + CH2OH <=> CH2O + CH3OH # Reaction 185 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CH3O + O2 <=> CH2O + HO2 # Reaction 186 + rate-constant: {A: 4.38e-19, b: 9.5, Ea: -5501.0} +- equation: CH3O + H <=> CH2O + H2 # Reaction 187 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + HO2 <=> CH2O + H2O2 # Reaction 188 + rate-constant: {A: 3.01e+11, b: 0.0, Ea: 0.0} +- equation: CH3O + CH3 <=> CH2O + CH4 # Reaction 189 + rate-constant: {A: 1.2e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + CH3O <=> CH3OH + CH2O # Reaction 190 + rate-constant: {A: 6.03e+13, b: 0.0, Ea: 0.0} +- equation: HCO + H (+ M) <=> CH2O (+ M) # Reaction 191 + type: falloff + low-P-rate-constant: {A: 1.35e+24, b: -2.57, Ea: 1425.0} + high-P-rate-constant: {A: 1.09e+12, b: 0.48, Ea: -260.0} + Troe: {A: 0.7824, T3: 271.0, T1: 2755.0, T2: 6570.0} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: CO + H2 (+ M) <=> CH2O (+ M) # Reaction 192 + type: falloff + low-P-rate-constant: {A: 5.07e+27, b: -3.42, Ea: 8.4348e+04} + high-P-rate-constant: {A: 4.3e+07, b: 1.5, Ea: 7.96e+04} + Troe: {A: 0.932, T3: 197.0, T1: 1540.0, T2: 1.03e+04} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: CH2O + O2 <=> HCO + HO2 # Reaction 193 + rate-constant: {A: 8.07e+15, b: 0.0, Ea: 5.342e+04} +- equation: CH2O + O <=> HCO + OH # Reaction 194 + rate-constant: {A: 6.26e+09, b: 1.15, Ea: 2260.0} +- equation: CH2O + H <=> HCO + H2 # Reaction 195 + rate-constant: {A: 5.74e+07, b: 1.9, Ea: 2740.0} +- equation: CH2O + OH <=> HCO + H2O # Reaction 196 + rate-constant: {A: 7.82e+04, b: 1.63, Ea: -1055.0} +- equation: CH2O + HO2 <=> HCO + H2O2 # Reaction 197 + rate-constant: {A: 1.88e+04, b: 2.7, Ea: 1.152e+04} +- equation: CH2O + CH3 <=> HCO + CH4 # Reaction 198 + rate-constant: {A: 38.3, b: 3.36, Ea: 4312.0} +- equation: CH2O + CH3O <=> HCO + CH3OH # Reaction 199 + rate-constant: {A: 6.62e+11, b: 0.0, Ea: 2294.0} +- equation: HCO + M <=> H + CO + M # Reaction 200 + type: three-body + rate-constant: {A: 5.7e+11, b: 0.66, Ea: 1.487e+04} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: HCO + O2 <=> CO + HO2 # Reaction 201 + rate-constant: {A: 7.58e+12, b: 0.0, Ea: 410.0} +- equation: HCO + O <=> CO + OH # Reaction 202 + rate-constant: {A: 3.02e+13, b: 0.0, Ea: 0.0} +- equation: HCO + H <=> CO + H2 # Reaction 203 + rate-constant: {A: 7.34e+13, b: 0.0, Ea: 0.0} +- equation: HCO + OH <=> CO + H2O # Reaction 204 + rate-constant: {A: 3.011e+13, b: 0.0, Ea: 0.0} +- equation: HCO + CH3 <=> CH4 + CO # Reaction 205 + rate-constant: {A: 2.65e+13, b: 0.0, Ea: 0.0} +- equation: HCO + HCO <=> CH2O + CO # Reaction 206 + rate-constant: {A: 1.8e+13, b: 0.0, Ea: 0.0} +- equation: HCO + O <=> CO2 + H # Reaction 207 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCO + HO2 => CO2 + H + OH # Reaction 208 + rate-constant: {A: 3.0e+13, b: 0.0, Ea: 0.0} +- equation: HCO + HCO => H2 + CO + CO # Reaction 209 + rate-constant: {A: 3.0e+12, b: 0.0, Ea: 0.0} +- equation: CH2O + H (+ M) <=> CH2OH (+ M) # Reaction 210 + type: falloff + low-P-rate-constant: {A: 1.27e+32, b: -4.82, Ea: 6530.0} + high-P-rate-constant: {A: 5.4e+11, b: 0.454, Ea: 3600.0} + Troe: {A: 0.7187, T3: 103.0, T1: 1291.0, T2: 4160.0} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: CH3O (+ M) <=> CH2O + H (+ M) # Reaction 211 + type: falloff + low-P-rate-constant: {A: 1.867e+25, b: -3.0, Ea: 2.4307e+04} + high-P-rate-constant: {A: 6.8e+13, b: 0.0, Ea: 2.617e+04} + Troe: {A: 0.9, T3: 2500.0, T1: 1300.0, T2: 1.0e+99} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: C2H4 + H (+ M) <=> C2H5 (+ M) # Reaction 212 + type: falloff + low-P-rate-constant: {A: 1.419e+39, b: -6.642, Ea: 5769.0} + high-P-rate-constant: {A: 9.569e+08, b: 1.463, Ea: 1355.0} + Troe: {A: -0.569, T3: 299.0, T1: -9147.0, T2: 152.4} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: C2H5 + H <=> C2H4 + H2 # Reaction 213 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: 0.0} +- equation: C2H4 + C2H4 <=> C2H5 + C2H3 # Reaction 214 + rate-constant: {A: 4.82e+14, b: 0.0, Ea: 7.153e+04} +- equation: C2H5 + CH3 <=> CH4 + C2H4 # Reaction 215 + rate-constant: {A: 1.18e+04, b: 2.45, Ea: -2921.0} +- equation: CH3 + CH3 <=> H + C2H5 # Reaction 216 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.74e+12, b: 0.105, Ea: 1.06643e+04} + - {P: 0.1 atm, A: 2.57e+13, b: -0.096, Ea: 1.14061e+04} + - {P: 1.0 atm, A: 3.1e+14, b: -0.362, Ea: 1.33725e+04} + - {P: 10.0 atm, A: 2.15e+10, b: 0.885, Ea: 1.35325e+04} + - {P: 100.0 atm, A: 103.2, b: 3.23, Ea: 1.12361e+04} +- equation: C2H5 + O2 <=> C2H4 + HO2 # Reaction 217 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 2.094e+09, b: 0.49, Ea: -391.4} + - {P: 1.0 atm, A: 1.843e+07, b: 1.13, Ea: -720.6} + - {P: 10.0 atm, A: 7.561e+14, b: -1.01, Ea: 4749.0} +- equation: C2H3 + H (+ M) <=> C2H4 (+ M) # Reaction 218 + type: falloff + low-P-rate-constant: {A: 1.4e+30, b: -3.86, Ea: 3320.0} + high-P-rate-constant: {A: 6.08e+12, b: 0.27, Ea: 280.0} + Troe: {A: 0.782, T3: 207.5, T1: 2663.0, T2: 6095.0} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: C2H4 + O2 <=> C2H3 + HO2 # Reaction 219 + rate-constant: {A: 4.22e+13, b: 0.0, Ea: 5.76231e+04} +- equation: C2H4 + H <=> C2H3 + H2 # Reaction 220 + rate-constant: {A: 5.07e+07, b: 1.93, Ea: 1.295e+04} +- equation: C2H4 + OH <=> C2H3 + H2O # Reaction 221 + rate-constant: {A: 6.69e+04, b: 2.745, Ea: 2215.5} +- equation: C2H4 + CH3O <=> C2H3 + CH3OH # Reaction 222 + rate-constant: {A: 1.2e+11, b: 0.0, Ea: 6750.0} +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 223 + rate-constant: {A: 976.0, b: 2.947, Ea: 1.5148e+04} + duplicate: true +- equation: C2H4 + CH3 <=> C2H3 + CH4 # Reaction 224 + rate-constant: {A: 8.13e-05, b: 4.417, Ea: 8835.8} + duplicate: true +- equation: C2H4 + O <=> CH3 + HCO # Reaction 225 + rate-constant: {A: 7.453e+06, b: 1.88, Ea: 183.0} +- equation: CH + CH4 <=> C2H4 + H # Reaction 226 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: C2H4 + OH <=> CH3 + CH2O # Reaction 227 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.35, b: 2.92, Ea: -1732.7} + - {P: 0.025 atm, A: 31.9, b: 2.71, Ea: -1172.3} + - {P: 0.1 atm, A: 555.0, b: 2.36, Ea: -180.8} + - {P: 1.0 atm, A: 1.78e+05, b: 1.68, Ea: 2060.5} + - {P: 10.0 atm, A: 2.37e+09, b: 0.56, Ea: 6006.7} + - {P: 100.0 atm, A: 2.76e+13, b: -0.5, Ea: 1.14551e+04} +- equation: C2H2 + H (+ M) <=> C2H3 (+ M) # Reaction 228 + type: falloff + low-P-rate-constant: {A: 6.346e+31, b: -4.664, Ea: 3780.0} + high-P-rate-constant: {A: 1.71e+10, b: 1.266, Ea: 2709.0} + Troe: {A: 0.788, T3: -1.02e+04, T1: 1.0e-30} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: C2H3 + O2 <=> C2H2 + HO2 # Reaction 229 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 1.08e+07, b: 1.28, Ea: 3322.0} + - {P: 0.1 atm, A: 7.75e+06, b: 1.33, Ea: 3216.0} + - {P: 0.316 atm, A: 1.21e+07, b: 1.27, Ea: 3311.0} + - {P: 1.0 atm, A: 2.15e+07, b: 1.19, Ea: 3367.0} + - {P: 3.16 atm, A: 1.13e+08, b: 1.0, Ea: 3695.0} + - {P: 10.0 atm, A: 1.31e+11, b: 0.12, Ea: 5872.0} + - {P: 31.6 atm, A: 1.19e+09, b: 0.82, Ea: 5617.0} + - {P: 100.0 atm, A: 1.06e+17, b: -1.45, Ea: 1.223e+04} +- equation: C2H3 + O2 <=> C2H2 + HO2 # Reaction 230 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 47.6, b: 2.75, Ea: -796.4} + - {P: 0.1 atm, A: 51.6, b: 2.73, Ea: -768.3} + - {P: 0.316 atm, A: 55.5, b: 2.73, Ea: -658.5} + - {P: 1.0 atm, A: 46.0, b: 2.76, Ea: -492.8} + - {P: 3.16 atm, A: 3.75, b: 3.07, Ea: -601.0} + - {P: 10.0 atm, A: 5.48, b: 3.07, Ea: 85.7} + - {P: 31.6 atm, A: 4.47e+08, b: 0.0, Ea: 955.0} + - {P: 100.0 atm, A: 20.2, b: 2.94, Ea: 1847.0} +- equation: C2H3 + O2 <=> CH2CO + OH # Reaction 231 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 866.0, b: 2.41, Ea: 6061.0} + - {P: 0.1 atm, A: 891.0, b: 2.41, Ea: 6078.0} + - {P: 0.316 atm, A: 943.0, b: 2.4, Ea: 6112.0} + - {P: 1.0 atm, A: 1060.0, b: 2.39, Ea: 6180.0} + - {P: 3.16 atm, A: 1090.0, b: 2.38, Ea: 6179.0} + - {P: 10.0 atm, A: 1390.0, b: 2.36, Ea: 6074.0} + - {P: 31.6 atm, A: 2.49e+06, b: 1.42, Ea: 8480.0} + - {P: 100.0 atm, A: 1.66e+10, b: 0.36, Ea: 1.201e+04} +- equation: C2H3 + O2 <=> CH2CO + OH # Reaction 232 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 0.182, b: 3.12, Ea: 1331.0} + - {P: 0.1 atm, A: 0.207, b: 3.11, Ea: 1383.0} + - {P: 0.316 atm, A: 0.271, b: 3.08, Ea: 1496.0} + - {P: 1.0 atm, A: 0.526, b: 3.01, Ea: 1777.0} + - {P: 3.16 atm, A: 1.37, b: 2.9, Ea: 2225.0} + - {P: 10.0 atm, A: 0.419, b: 2.93, Ea: 2052.0} + - {P: 31.6 atm, A: 1.19e-04, b: 4.21, Ea: 2043.0} + - {P: 100.0 atm, A: 1.3e-03, b: 3.97, Ea: 3414.0} +- equation: C2H3 + O2 <=> CH2O + HCO # Reaction 233 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 2.49e+36, b: -7.6, Ea: 1.264e+04} + - {P: 0.1 atm, A: 2.43e+36, b: -7.6, Ea: 1.261e+04} + - {P: 0.316 atm, A: 1.95e+36, b: -7.57, Ea: 1.249e+04} + - {P: 1.0 atm, A: 2.73e+35, b: -7.32, Ea: 1.182e+04} + - {P: 3.16 atm, A: 1.43e+36, b: -7.47, Ea: 1.246e+04} + - {P: 10.0 atm, A: 5.18e+35, b: -7.2, Ea: 1.343e+04} + - {P: 31.6 atm, A: 3.19e+20, b: -2.57, Ea: 5578.0} + - {P: 100.0 atm, A: 2.73e+33, b: -6.28, Ea: 1.6e+04} +- equation: C2H3 + O2 <=> CH2O + HCO # Reaction 234 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 4.54e+15, b: -1.28, Ea: 515.3} + - {P: 0.1 atm, A: 4.59e+15, b: -1.28, Ea: 513.0} + - {P: 0.316 atm, A: 4.81e+15, b: -1.29, Ea: 520.6} + - {P: 1.0 atm, A: 6.08e+15, b: -1.31, Ea: 645.7} + - {P: 3.16 atm, A: 9.45e+15, b: -1.36, Ea: 1066.0} + - {P: 10.0 atm, A: 2.56e+15, b: -1.18, Ea: 1429.0} + - {P: 31.6 atm, A: 1.03e+69, b: -19.23, Ea: 1.476e+04} + - {P: 100.0 atm, A: 4.21e+10, b: 0.19, Ea: 830.6} +- equation: C2H3 + O2 => CH2O + H + CO # Reaction 235 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 5.82e+36, b: -7.6, Ea: 1.264e+04} + - {P: 0.1 atm, A: 5.66e+36, b: -7.6, Ea: 1.261e+04} + - {P: 0.316 atm, A: 4.55e+36, b: -7.57, Ea: 1.249e+04} + - {P: 1.0 atm, A: 6.36e+35, b: -7.32, Ea: 1.182e+04} + - {P: 3.16 atm, A: 3.35e+36, b: -7.47, Ea: 1.246e+04} + - {P: 10.0 atm, A: 1.21e+36, b: -7.2, Ea: 1.343e+04} + - {P: 31.6 atm, A: 7.43e+20, b: -2.57, Ea: 5578.0} + - {P: 100.0 atm, A: 6.36e+33, b: -6.28, Ea: 1.6e+04} +- equation: C2H3 + O2 => CH2O + H + CO # Reaction 236 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 1.06e+16, b: -1.28, Ea: 515.3} + - {P: 0.1 atm, A: 1.07e+16, b: -1.28, Ea: 513.0} + - {P: 0.316 atm, A: 1.13e+16, b: -1.29, Ea: 520.6} + - {P: 1.0 atm, A: 1.42e+16, b: -1.31, Ea: 645.7} + - {P: 3.16 atm, A: 2.2e+16, b: -1.36, Ea: 1066.0} + - {P: 10.0 atm, A: 5.98e+15, b: -1.18, Ea: 1429.0} + - {P: 31.6 atm, A: 2.39e+69, b: -19.23, Ea: 1.476e+04} + - {P: 100.0 atm, A: 9.81e+10, b: 0.19, Ea: 830.6} +- equation: C2H3 + O2 <=> CO + CH3O # Reaction 237 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 8.19e+18, b: -2.66, Ea: 3201.0} + - {P: 0.1 atm, A: 4.06e+14, b: -1.32, Ea: 885.8} + - {P: 0.316 atm, A: 4.34e+14, b: -1.33, Ea: 900.6} + - {P: 1.0 atm, A: 1.03e+11, b: -0.33, Ea: -747.8} + - {P: 3.16 atm, A: 1.89e+12, b: -3.0, Ea: -8995.0} + - {P: 10.0 atm, A: 1.93e+24, b: -5.63, Ea: 1.8} + - {P: 31.6 atm, A: 1.1e+18, b: -2.22, Ea: 5178.0} + - {P: 100.0 atm, A: 5.79e+32, b: -6.45, Ea: 1.681e+04} +- equation: C2H3 + O2 <=> CO + CH3O # Reaction 238 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 1.29e+09, b: 0.18, Ea: -1717.0} + - {P: 0.1 atm, A: 5.99e+11, b: -2.93, Ea: -9564.0} + - {P: 0.316 atm, A: 2.91e+11, b: -2.93, Ea: -1.012e+04} + - {P: 1.0 atm, A: 5.77e+21, b: -3.54, Ea: 4772.0} + - {P: 3.16 atm, A: 4.99e+15, b: -1.62, Ea: 1849.0} + - {P: 10.0 atm, A: 9.33e+16, b: -1.96, Ea: 3324.0} + - {P: 31.6 atm, A: 1.02e+72, b: -20.69, Ea: 1.586e+04} + - {P: 100.0 atm, A: 1.1e+09, b: 0.31, Ea: 1024.0} +- equation: C2H3 + O2 <=> CO2 + CH3 # Reaction 239 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 2.37e+35, b: -7.76, Ea: 1.263e+04} + - {P: 0.1 atm, A: 1.73e+35, b: -7.72, Ea: 1.252e+04} + - {P: 0.316 atm, A: 4.47e+34, b: -7.55, Ea: 1.214e+04} + - {P: 1.0 atm, A: 7.25e+31, b: -6.7, Ea: 1.044e+04} + - {P: 3.16 atm, A: 3.63e+35, b: -7.75, Ea: 1.283e+04} + - {P: 10.0 atm, A: 2.09e+35, b: -7.53, Ea: 1.405e+04} + - {P: 31.6 atm, A: 3.84e+18, b: -2.44, Ea: 5408.0} + - {P: 100.0 atm, A: 1.21e+32, b: -6.32, Ea: 1.619e+04} +- equation: C2H3 + O2 <=> CO2 + CH3 # Reaction 240 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 6.27e+13, b: -1.16, Ea: 406.3} + - {P: 0.1 atm, A: 6.24e+13, b: -1.16, Ea: 401.4} + - {P: 0.316 atm, A: 6.12e+13, b: -1.16, Ea: 397.0} + - {P: 1.0 atm, A: 5.32e+13, b: -1.14, Ea: 446.7} + - {P: 3.16 atm, A: 1.45e+14, b: -1.26, Ea: 987.7} + - {P: 10.0 atm, A: 5.02e+13, b: -1.11, Ea: 1409.0} + - {P: 31.6 atm, A: 1.4e+70, b: -20.11, Ea: 1.543e+04} + - {P: 100.0 atm, A: 9.21e+08, b: 0.25, Ea: 855.3} +- equation: C2H3 + H <=> C2H2 + H2 # Reaction 241 + rate-constant: {A: 1.7e+14, b: 0.0, Ea: 0.0} +- equation: C2H3 + OH <=> C2H2 + H2O # Reaction 242 + rate-constant: {A: 3.011e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH3 <=> CH4 + C2H2 # Reaction 243 + rate-constant: {A: 3.92e+11, b: 0.0, Ea: 0.0} +- equation: C2H3 + C2H3 <=> C2H2 + C2H4 # Reaction 244 + rate-constant: {A: 9.6e+11, b: 0.0, Ea: 0.0} +- equation: C2H2 + O <=> CH2 + CO # Reaction 245 + rate-constant: {A: 7.395e+08, b: 1.28, Ea: 2472.0} +- equation: C2H2 + O <=> HCCO + H # Reaction 246 + rate-constant: {A: 2.958e+09, b: 1.28, Ea: 2472.0} +- equation: C2H2 + HO2 <=> CH2CO + OH # Reaction 247 + rate-constant: {A: 6.03e+09, b: 0.0, Ea: 7949.0} +- equation: C2H2 + HCO <=> C2H3 + CO # Reaction 248 + rate-constant: {A: 1.0e+07, b: 2.0, Ea: 6000.0} +- equation: C2H2 + OH <=> CH2CO + H # Reaction 249 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1578.0, b: 2.56, Ea: -844.5} + - {P: 0.025 atm, A: 1.518e+04, b: 2.28, Ea: -292.1} + - {P: 0.1 atm, A: 3.017e+05, b: 1.92, Ea: 598.1} + - {P: 1.0 atm, A: 7.528e+06, b: 1.55, Ea: 2106.0} + - {P: 10.0 atm, A: 5.101e+06, b: 1.65, Ea: 3400.0} + - {P: 100.0 atm, A: 1.457e+04, b: 2.45, Ea: 4477.0} +- equation: C2H2 + OH <=> CH3 + CO # Reaction 250 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 4.757e+05, b: 1.68, Ea: -329.8} + - {P: 0.025 atm, A: 4.372e+06, b: 1.4, Ea: 226.5} + - {P: 0.1 atm, A: 7.648e+07, b: 1.05, Ea: 1115.0} + - {P: 1.0 atm, A: 1.277e+09, b: 0.73, Ea: 2579.0} + - {P: 10.0 atm, A: 4.312e+08, b: 0.92, Ea: 3736.0} + - {P: 100.0 atm, A: 8.25e+05, b: 1.77, Ea: 4697.0} +- equation: CH3CO (+ M) <=> CH3 + CO (+ M) # Reaction 251 + type: falloff + low-P-rate-constant: {A: 5.65e+18, b: -0.97, Ea: 1.46e+04} + high-P-rate-constant: {A: 1.07e+12, b: 0.63, Ea: 1.69e+04} + Troe: {A: 0.629, T3: 8.73e+09, T1: 5.52, T2: 7.6e+07} +- equation: CH3CO (+ M) <=> CH2CO + H (+ M) # Reaction 252 + type: falloff + low-P-rate-constant: {A: 1.516e+51, b: -10.27, Ea: 5.539e+04} + high-P-rate-constant: {A: 9.413e+07, b: 1.917, Ea: 4.49872e+04} + Troe: {A: 0.6009, T3: 8.103e+09, T1: 667.7, T2: 5.0e+09} +- equation: CH3CO + H <=> CH2CO + H2 # Reaction 253 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CO + O <=> CH2CO + OH # Reaction 254 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3CO + CH3 <=> CH2CO + CH4 # Reaction 255 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH2 + CO (+ M) <=> CH2CO (+ M) # Reaction 256 + type: falloff + low-P-rate-constant: {A: 2.69e+33, b: -5.11, Ea: 7095.0} + high-P-rate-constant: {A: 8.1e+11, b: 0.0, Ea: 0.0} + Troe: {A: 0.5907, T3: 275.0, T1: 1226.0, T2: 5185.0} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: CH2CO + H <=> HCCO + H2 # Reaction 257 + rate-constant: {A: 1.401e+15, b: -0.171, Ea: 8783.2} +- equation: CH2CO + O <=> HCCO + OH # Reaction 258 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 8000.0} +- equation: CH2CO + OH <=> HCCO + H2O # Reaction 259 + rate-constant: {A: 1.0e+13, b: 0.0, Ea: 2000.0} +- equation: CH2CO + H <=> CH3 + CO # Reaction 260 + rate-constant: {A: 7.704e+13, b: -0.171, Ea: 4183.2} +- equation: CH + CH2O <=> H + CH2CO # Reaction 261 + rate-constant: {A: 9.46e+13, b: 0.0, Ea: -515.0} +- equation: CH2CO + O <=> CH2 + CO2 # Reaction 262 + rate-constant: {A: 1.75e+12, b: 0.0, Ea: 1350.0} +- equation: CH2CO + OH <=> CH2OH + CO # Reaction 263 + rate-constant: {A: 2.0e+12, b: 0.0, Ea: -1010.0} +- equation: CH2CO + CH3 <=> C2H5 + CO # Reaction 264 + rate-constant: {A: 4.769e+04, b: 2.312, Ea: 9468.0} +- equation: HCCO + OH => H2 + CO + CO # Reaction 265 + rate-constant: {A: 1.0e+14, b: 0.0, Ea: 0.0} +- equation: HCCO + O => H + CO + CO # Reaction 266 + rate-constant: {A: 8.0e+13, b: 0.0, Ea: 0.0} +- equation: CH + CO + M <=> HCCO + M # Reaction 267 + type: three-body + rate-constant: {A: 7.57e+22, b: -1.9, Ea: 0.0} +- equation: HCCO + O2 => OH + CO + CO # Reaction 268 + rate-constant: {A: 1.91e+11, b: -0.02, Ea: 1020.0} +- equation: HCCO + O2 => CO2 + CO + H # Reaction 269 + rate-constant: {A: 4.78e+12, b: -0.142, Ea: 1150.0} +- equation: CH + HCCO <=> CO + C2H2 # Reaction 270 + rate-constant: {A: 5.0e+13, b: 0.0, Ea: 0.0} +- equation: CH3O + HCO <=> CH3OH + CO # Reaction 271 + rate-constant: {A: 9.0e+13, b: 0.0, Ea: 0.0} +- equation: IC3H7 + H <=> C2H5 + CH3 # Reaction 272 + rate-constant: {A: 2.0e+13, b: 0.0, Ea: 0.0} +- equation: IC3H7 + OH <=> C3H6 + H2O # Reaction 273 + rate-constant: {A: 2.41e+13, b: 0.0, Ea: 0.0} +- equation: C2H3 + CH3 <=> C3H5-A + H # Reaction 274 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 4.12e+29, b: -4.95, Ea: 8000.0} + - {P: 0.1 atm, A: 4.86e+30, b: -5.03, Ea: 1.13e+04} + - {P: 1.0 atm, A: 5.3e+29, b: -4.57, Ea: 1.44e+04} + - {P: 10.0 atm, A: 1.32e+30, b: -4.54, Ea: 1.93e+04} + - {P: 100.0 atm, A: 5.16e+28, b: -4.03, Ea: 2.38e+04} +- equation: C2H3 + CH3 <=> C3H5-A + H # Reaction 275 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 5.73e+15, b: -0.77, Ea: 1195.9} + - {P: 0.1 atm, A: 2.06e+13, b: -0.074, Ea: 1428.7} + - {P: 1.0 atm, A: 4.48e+10, b: 0.6, Ea: 1421.6} + - {P: 10.0 atm, A: 4.1e+06, b: 1.71, Ea: 1056.9} + - {P: 100.0 atm, A: 0.137, b: 3.91, Ea: -353.55} +- equation: C3H6 <=> C2H3 + CH3 # Reaction 276 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 1.88e+78, b: -18.7, Ea: 1.3e+05} + - {P: 0.1 atm, A: 8.73e+76, b: -17.9, Ea: 1.32e+05} + - {P: 1.0 atm, A: 5.8e+75, b: -17.2, Ea: 1.34e+05} + - {P: 10.0 atm, A: 8.12e+71, b: -15.8, Ea: 1.36e+05} + - {P: 100.0 atm, A: 2.15e+64, b: -13.4, Ea: 1.35e+05} +- equation: C3H6 <=> C3H5-A + H # Reaction 277 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 9.16e+74, b: -17.6, Ea: 1.2e+05} + - {P: 0.1 atm, A: 1.73e+70, b: -16.0, Ea: 1.2e+05} + - {P: 1.0 atm, A: 1.08e+71, b: -15.9, Ea: 1.2486e+05} + - {P: 10.0 atm, A: 6.4e+65, b: -14.2, Ea: 1.25e+05} + - {P: 100.0 atm, A: 8.05e+56, b: -11.5, Ea: 1.22e+05} +- equation: C3H6 <=> C3H5-A + H # Reaction 278 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 0.01 atm, A: 2.98e+54, b: -12.3, Ea: 1.012e+05} + - {P: 0.1 atm, A: 1.37e+43, b: -8.87, Ea: 9.6365e+04} + - {P: 1.0 atm, A: 6.28e+42, b: -8.51, Ea: 9.8004e+04} + - {P: 10.0 atm, A: 4.73e+35, b: -6.26, Ea: 9.5644e+04} + - {P: 100.0 atm, A: 4.34e+28, b: -4.06, Ea: 9.3114e+04} +- equation: C3H6 + H <=> C3H5-A + H2 # Reaction 279 + rate-constant: {A: 3.644e+05, b: 2.455, Ea: 4361.2} +- equation: C3H6 + O2 <=> C3H5-A + HO2 # Reaction 280 + rate-constant: {A: 5.96e+19, b: -1.67, Ea: 4.61921e+04} +- equation: C3H6 + O <=> C3H5-A + OH # Reaction 281 + rate-constant: {A: 1.05e+11, b: 0.7, Ea: 5884.0} +- equation: C3H6 + OH <=> C3H5-A + H2O # Reaction 282 + rate-constant: {A: 7.43e+05, b: 2.072, Ea: 1050.8} +- equation: C3H6 + HO2 <=> C3H5-A + H2O2 # Reaction 283 + rate-constant: {A: 0.0307, b: 4.403, Ea: 1.35472e+04} +- equation: C3H6 + CH3 <=> C3H5-A + CH4 # Reaction 284 + rate-constant: {A: 2.21, b: 3.5, Ea: 5675.0} +- equation: C3H6 + CH3O <=> C3H5-A + CH3OH # Reaction 285 + rate-constant: {A: 8.4e+10, b: 0.0, Ea: 2600.0} +- equation: C3H6 + H <=> C2H4 + CH3 # Reaction 286 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 1.3e-03 atm, A: 1.54e+09, b: 1.35, Ea: 2542.0} + - {P: 0.04 atm, A: 7.88e+10, b: 0.87, Ea: 3599.6} + - {P: 1.0 atm, A: 2.67e+12, b: 0.47, Ea: 5431.1} + - {P: 10.0 atm, A: 9.25e+22, b: -2.6, Ea: 1.2898e+04} + - {P: 100.0 atm, A: 1.32e+23, b: -2.42, Ea: 1.65e+04} +- equation: C3H6 + H <=> C2H4 + CH3 # Reaction 287 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 1.3e-03 atm, A: 1.0e-10, b: 0.0, Ea: 0.0} + - {P: 0.04 atm, A: 1.0e-10, b: 0.0, Ea: 0.0} + - {P: 1.0 atm, A: 1.0e-10, b: 0.0, Ea: 0.0} + - {P: 10.0 atm, A: 1.24e+05, b: 2.52, Ea: 3679.1} + - {P: 100.0 atm, A: 2510.0, b: 2.91, Ea: 3980.9} +- equation: C3H6 + H <=> IC3H7 # Reaction 288 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 1.3e-03 atm, A: 1.35e+44, b: -10.68, Ea: 8196.4} + - {P: 0.04 atm, A: 2.11e+57, b: -14.23, Ea: 1.5147e+04} + - {P: 1.0 atm, A: 3.26e+61, b: -14.94, Ea: 2.0161e+04} + - {P: 10.0 atm, A: 5.3e+56, b: -13.12, Ea: 2.0667e+04} + - {P: 100.0 atm, A: 1.11e+50, b: -10.8, Ea: 2.0202e+04} +- equation: C3H6 + H <=> IC3H7 # Reaction 289 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 1.3e-03 atm, A: 2.17e+130, b: -32.58, Ea: 1.3614e+05} + - {P: 0.04 atm, A: 2.25e+29, b: -5.84, Ea: 4241.9} + - {P: 1.0 atm, A: 1.06e+30, b: -5.63, Ea: 5613.4} + - {P: 10.0 atm, A: 6.11e+26, b: -4.44, Ea: 5182.3} + - {P: 100.0 atm, A: 2.73e+23, b: -3.26, Ea: 4597.0} +- equation: C3H6 + HO2 <=> IC3H7 + O2 # Reaction 290 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.013 atm, A: 1.02e+07, b: 1.16, Ea: 1.0273e+04} + - {P: 0.9869 atm, A: 1.31e+20, b: -2.58, Ea: 1.9078e+04} + - {P: 9.87 atm, A: 4.14e+28, b: -4.92, Ea: 2.6212e+04} + - {P: 98.69 atm, A: 8.87e+22, b: -3.09, Ea: 2.6586e+04} +- equation: C3H5-A + C2H5 <=> C2H4 + C3H6 # Reaction 291 + rate-constant: {A: 4.0e+11, b: 0.0, Ea: 0.0} +- equation: C3H5-A + HCO <=> C3H6 + CO # Reaction 292 + rate-constant: {A: 6.0e+13, b: 0.0, Ea: 0.0} +- equation: C3H5-A + O2 <=> CH3CO + CH2O # Reaction 293 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0 atm, A: 1.19e+15, b: -1.01, Ea: 2.0128e+04} + - {P: 10.0 atm, A: 7.14e+15, b: -1.21, Ea: 2.1046e+04} +- equation: C2H3 + CH2O <=> C2H4 + HCO # Reaction 294 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0e-03 atm, A: 1.11e+07, b: 1.09, Ea: 1807.2} + - {P: 0.01 atm, A: 2.47e+07, b: 0.993, Ea: 1994.9} + - {P: 0.1 atm, A: 2.47e+08, b: 0.704, Ea: 2596.2} + - {P: 1.0 atm, A: 1.42e+10, b: 0.209, Ea: 3934.2} + - {P: 10.0 atm, A: 3.45e+13, b: -0.726, Ea: 6944.3} + - {P: 100.0 atm, A: 3.31e+14, b: -0.866, Ea: 1.09657e+04} + - {P: 1000.0 atm, A: 16.5, b: 3.17, Ea: 9399.8} +- equation: C2H2 + CH3 <=> C3H5-A # Reaction 295 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.1 atm, A: 8.2e+53, b: -13.32, Ea: 3.32e+04} + - {P: 1.0 atm, A: 2.68e+53, b: -12.82, Ea: 3.573e+04} + - {P: 2.0 atm, A: 3.64e+52, b: -12.46, Ea: 3.6127e+04} + - {P: 5.0 atm, A: 1.04e+51, b: -11.89, Ea: 3.6476e+04} + - {P: 10.0 atm, A: 4.4e+49, b: -11.4, Ea: 3.67e+04} + - {P: 100.0 atm, A: 3.8e+44, b: -9.63, Ea: 3.76e+04} +- equation: C3H5-A + CH3 (+ M) <=> C4H8-1 (+ M) # Reaction 296 + type: falloff + low-P-rate-constant: {A: 3.91e+60, b: -12.81, Ea: 6250.0} + high-P-rate-constant: {A: 1.0e+14, b: -0.32, Ea: -262.3} + Troe: {A: 0.104, T3: 1606.0, T1: 6.0e+04, T2: 6118.4} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: C2H5 + C2H3 (+ M) <=> C4H8-1 (+ M) # Reaction 297 + type: falloff + low-P-rate-constant: {A: 1.55e+56, b: -11.79, Ea: 8984.5} + high-P-rate-constant: {A: 1.5e+13, b: 0.0, Ea: 0.0} + Troe: {A: 0.198, T3: 2277.9, T1: 6.0e+04, T2: 5723.2} + efficiencies: {CH4: 2.0, CO: 1.5, CO2: 2.0, H2: 2.0, H2O: 6.0} +- equation: C4H8-1 + H <=> C2H4 + C2H5 # Reaction 298 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 1.0e-03 atm, A: 2.55e+06, b: 1.93, Ea: 5564.0} + - {P: 0.01 atm, A: 5.56e+06, b: 1.83, Ea: 5802.0} + - {P: 0.1 atm, A: 1.21e+09, b: 1.18, Ea: 7472.0} + - {P: 1.0 atm, A: 9.47e+16, b: -1.03, Ea: 1.3413e+04} + - {P: 10.0 atm, A: 4.5e+28, b: -4.24, Ea: 2.3618e+04} + - {P: 100.0 atm, A: 7.02e+32, b: -5.22, Ea: 3.1754e+04} +- equation: C4H8-1 + H <=> C2H4 + C2H5 # Reaction 299 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 1.0e-03 atm, A: 3.45e+07, b: 1.81, Ea: 2263.0} + - {P: 0.01 atm, A: 8.06e+07, b: 1.71, Ea: 2522.0} + - {P: 0.1 atm, A: 1.18e+10, b: 1.1, Ea: 4077.0} + - {P: 1.0 atm, A: 6.02e+15, b: -0.49, Ea: 8452.0} + - {P: 10.0 atm, A: 7.58e+21, b: -2.14, Ea: 1.4245e+04} + - {P: 100.0 atm, A: 2.29e+21, b: -1.87, Ea: 1.7243e+04} +- equation: C4H8-1 + H <=> C3H6 + CH3 # Reaction 300 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 1.0e-03 atm, A: 7.83e+09, b: 1.17, Ea: 1442.0} + - {P: 0.01 atm, A: 3.39e+10, b: 1.0, Ea: 1895.0} + - {P: 0.1 atm, A: 3.7e+13, b: 0.14, Ea: 4127.0} + - {P: 1.0 atm, A: 4.57e+19, b: -1.54, Ea: 9061.0} + - {P: 10.0 atm, A: 8.57e+23, b: -2.66, Ea: 1.414e+04} + - {P: 100.0 atm, A: 1.32e+20, b: -1.46, Ea: 1.5383e+04} +- equation: C4H8-1 + H <=> C3H6 + CH3 # Reaction 301 + type: pressure-dependent-Arrhenius + duplicate: true + rate-constants: + - {P: 1.0e-03 atm, A: 1.8e+06, b: 1.76, Ea: 5900.0} + - {P: 0.01 atm, A: 3.46e+06, b: 1.68, Ea: 6100.0} + - {P: 0.1 atm, A: 4.02e+08, b: 1.1, Ea: 7574.0} + - {P: 1.0 atm, A: 1.21e+16, b: -0.99, Ea: 1.3175e+04} + - {P: 10.0 atm, A: 7.14e+27, b: -4.23, Ea: 2.3319e+04} + - {P: 100.0 atm, A: 1.0e+33, b: -5.49, Ea: 3.1922e+04} +- equation: C4H8-1 + O => CH2CO + C2H5 + H # Reaction 302 + rate-constant: {A: 3.05e+06, b: 1.88, Ea: 183.0} +- equation: C2H5 + O <=> CH3CHO + H # Reaction 303 + rate-constant: {A: 1.1e+14, b: 0.0, Ea: 0.0} +- equation: C2H5 + O2 <=> CH3CHO + OH # Reaction 304 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.04 atm, A: 4.908e-06, b: 4.76, Ea: 254.3} + - {P: 1.0 atm, A: 0.06803, b: 3.57, Ea: 2643.0} + - {P: 10.0 atm, A: 826.5, b: 2.41, Ea: 5285.0} +- equation: CH3CHO (+ M) <=> CH3 + HCO (+ M) # Reaction 305 + type: falloff + low-P-rate-constant: {A: 1.03e+59, b: -11.3, Ea: 9.59125e+04} + high-P-rate-constant: {A: 2.45e+22, b: -1.74, Ea: 8.6355e+04} + Troe: {A: 2.49e-03, T3: 718.1, T1: 6.089, T2: 3780.0} +- equation: CH3CHO (+ M) <=> CH4 + CO (+ M) # Reaction 306 + type: falloff + low-P-rate-constant: {A: 1.144e+58, b: -11.3, Ea: 9.59125e+04} + high-P-rate-constant: {A: 2.72e+21, b: -1.74, Ea: 8.6355e+04} + Troe: {A: 2.49e-03, T3: 718.1, T1: 6.089, T2: 3780.0} +- equation: CH3CHO + H <=> CH3CO + H2 # Reaction 307 + rate-constant: {A: 6.55e+04, b: 2.58, Ea: 1220.0} +- equation: CH3CHO + O <=> CH3CO + OH # Reaction 308 + rate-constant: {A: 5.94e+12, b: 0.0, Ea: 1868.0} +- equation: CH3CHO + OH <=> CH3CO + H2O # Reaction 309 + rate-constant: {A: 3.37e+12, b: 0.0, Ea: -619.0} +- equation: CH3CHO + O2 <=> CH3CO + HO2 # Reaction 310 + rate-constant: {A: 3.01e+13, b: 0.0, Ea: 3.915e+04} +- equation: CH3CHO + CH3 <=> CH3CO + CH4 # Reaction 311 + rate-constant: {A: 7.08e-04, b: 4.58, Ea: 1966.0} +- equation: CH3CHO + HO2 <=> CH3CO + H2O2 # Reaction 312 + rate-constant: {A: 3.01e+12, b: 0.0, Ea: 1.192e+04} +- equation: C2H4 + OH <=> CH3CHO + H # Reaction 313 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 2.37e-07, b: 5.3, Ea: -2050.6} + - {P: 0.025 atm, A: 8.73e-05, b: 4.57, Ea: -618.0} + - {P: 0.1 atm, A: 0.403, b: 3.54, Ea: 1881.7} + - {P: 1.0 atm, A: 0.0238, b: 3.91, Ea: 1722.7} + - {P: 10.0 atm, A: 8.25e+08, b: 1.01, Ea: 1.05073e+04} + - {P: 100.0 atm, A: 6.8e+09, b: 0.81, Ea: 1.38673e+04} +- equation: C2H5OH <=> C2H4 + H2O # Reaction 314 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0e-03 atm, A: 3.41e+59, b: -14.2, Ea: 8.36726e+04} + - {P: 0.01 atm, A: 2.62e+57, b: -13.3, Ea: 8.52622e+04} + - {P: 0.1 atm, A: 1.65e+52, b: -11.5, Ea: 8.47456e+04} + - {P: 1.0 atm, A: 5.23e+43, b: -8.9, Ea: 8.15067e+04} + - {P: 10.0 atm, A: 4.59e+32, b: -5.6, Ea: 7.60624e+04} + - {P: 100.0 atm, A: 3.84e+20, b: -2.06, Ea: 6.94655e+04} +- equation: C2H5OH <=> C2H5 + OH # Reaction 315 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0e-03 atm, A: 8.1e+46, b: -11.3, Ea: 1.110534e+05} + - {P: 0.01 atm, A: 1.86e+56, b: -13.5, Ea: 1.072384e+05} + - {P: 0.1 atm, A: 4.65e+63, b: -15.0, Ea: 1.096228e+05} + - {P: 1.0 atm, A: 4.46e+65, b: -14.9, Ea: 1.12345e+05} + - {P: 10.0 atm, A: 2.79e+61, b: -13.4, Ea: 1.130802e+05} + - {P: 100.0 atm, A: 6.17e+51, b: -10.3, Ea: 1.099407e+05} +- equation: C2H5OH + O2 <=> SC2H4OH + HO2 # Reaction 316 + rate-constant: {A: 1.5e+13, b: 0.0, Ea: 5.015e+04} +- equation: C2H5OH + H <=> SC2H4OH + H2 # Reaction 317 + rate-constant: {A: 8790.0, b: 2.68, Ea: 2910.0} +- equation: C2H5OH + OH <=> SC2H4OH + H2O # Reaction 318 + rate-constant: {A: 7.52e+04, b: 2.49, Ea: -1474.0} +- equation: C2H5OH + HO2 <=> SC2H4OH + H2O2 # Reaction 319 + rate-constant: {A: 7.0e-05, b: 5.26, Ea: 7475.1} +- equation: C2H5OH + O <=> SC2H4OH + OH # Reaction 320 + rate-constant: {A: 1.45e+05, b: 2.47, Ea: 876.0} +- equation: C2H5OH + CH3 <=> SC2H4OH + CH4 # Reaction 321 + rate-constant: {A: 19.93, b: 3.37, Ea: 7634.0} +- equation: SC2H4OH <=> CH3CHO + H # Reaction 322 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 1.0e-03 atm, A: 5.69e+52, b: -13.38, Ea: 4.5049e+04} + - {P: 0.01 atm, A: 3.29e+56, b: -14.12, Ea: 4.8129e+04} + - {P: 0.1 atm, A: 8.58e+57, b: -14.16, Ea: 5.0743e+04} + - {P: 1.0 atm, A: 5.36e+55, b: -13.15, Ea: 5.1886e+04} + - {P: 10.0 atm, A: 1.66e+48, b: -10.64, Ea: 5.0297e+04} + - {P: 20.0 atm, A: 8.26e+44, b: -9.59, Ea: 4.9218e+04} + - {P: 50.0 atm, A: 1.01e+40, b: -8.06, Ea: 4.7439e+04} + - {P: 100.0 atm, A: 1.1e+36, b: -6.84, Ea: 4.5899e+04} +- equation: SC2H4OH + O2 <=> CH3CHO + HO2 # Reaction 323 + type: pressure-dependent-Arrhenius + rate-constants: + - {P: 0.01 atm, A: 5.26e+17, b: -1.637, Ea: 838.0} + - {P: 0.1 atm, A: 5.26e+17, b: -1.637, Ea: 838.0} + - {P: 1.0 atm, A: 5.28e+17, b: -1.638, Ea: 839.0} + - {P: 10.0 atm, A: 1.54e+18, b: -1.771, Ea: 1120.0} + - {P: 100.0 atm, A: 3.78e+20, b: -2.429, Ea: 3090.0} diff --git a/src/UserData.cpp b/src/UserData.cpp index d43b70c..4cf6242 100644 --- a/src/UserData.cpp +++ b/src/UserData.cpp @@ -10,7 +10,7 @@ void freeUserData(UserData data){ using Tt = std::vector; data->dropMole.~Td(); data->dropSpec.~Ts(); - data->gamma.~Td(); +// data->gamma.~Td(); data->MW.~Td(); data->k_drop.~Tt(); @@ -87,7 +87,7 @@ UserData allocateUserData(FILE *input){ data = (UserData) malloc(sizeof *data); new(&(data->dropMole)) std::vector; new(&(data->dropSpec)) std::vector; - new(&(data->gamma)) std::vector; +// new(&(data->gamma)) std::vector; new(&(data->MW)) std::vector; new(&(data->k_drop)) std::vector; @@ -304,6 +304,13 @@ UserData allocateUserData(FILE *input){ return(NULL); } + ier=parseNumber (input, "rxns", MAXBUFLEN, + &data->rxns); + if(data->rxns!=0 && data->rxns!=1){ + printf("rxns must either be 0 or 1!\n"); + return(NULL); + } + ier=parseNumber (input, "setConstraints" , MAXBUFLEN, &data->setConstraints); if(data->setConstraints!=0 && data->setConstraints!=1){ @@ -461,11 +468,11 @@ UserData allocateUserData(FILE *input){ // printf("Print dropSpec component :%s! \n",data->dropSpec[0].c_str()); // size_t index = 0; for(size_t k = 1; k <= data->nsp; k++) { - printf("spcies name :%s! \t",data->gas->speciesName(k-1).c_str()); +// printf("spcies name :%s! \t",data->gas->speciesName(k-1).c_str()); if(data->gas->speciesName(k - 1)==data->dropSpec[ii] ) { // index = k; double weight = data->gas->molecularWeight(k-1); - printf("Molecular weight is: %.3f. \n",weight) ; +// printf("Molecular weight is: %.3f. \n",weight) ; data->MW.push_back(weight); } } @@ -474,6 +481,17 @@ UserData allocateUserData(FILE *input){ for(auto & arg :data->MW){ printf("Molecular weight : %.3f. \n",arg) ; } + + for(size_t i = 0; i < data->dropMole.size(); i++) { + size_t index = 0; + for (size_t k = 1; k <= data->nsp; k++) { + if (data->gas->speciesName(k - 1) == data->dropSpec[i]) { + index = k; + } + } +// size_t index = specIndex(data, data->dropSpec[i].c_str()); + data->k_drop.push_back(index); + } // double massSum = 0.0; // for(int i=0;i<=1;i++){ // massSum = massSum + data->dropMole[i] * MW[i]; @@ -492,15 +510,16 @@ UserData allocateUserData(FILE *input){ /* Update the gamma using UNIFAC method for propane and n-heptane */ /*Note: gamma only need to be calculated when droplet type = 1, i.e. bi-component*/ - getGamma(data->dropMole,data->gamma); +// getGamma(data->dropMole,data->gamma); + // printf("Gamma of Propane and n-heptane are %.3f and %.3f .\n",data->gamma[0],data->gamma[1]) ; - if(data->dropType == 0){ - printf("Single component droplet problem, activity coeffcient is 1. \n"); - }else{ - for(auto & arg : data->gamma) { - printf("Initial activity coeffcient %.3f .\n",arg); - } - } +// if(data->dropType == 0){ +// printf("Single component droplet problem, activity coeffcient is 1. \n"); +// }else{ +// for(auto & arg : data->gamma) { +// printf("Initial activity coeffcient %.3f .\n",arg); +// } +// } if(!data->adaptiveGrid){ data->uniformGrid = new double [data->npts]; @@ -561,6 +580,7 @@ void setSaneDefaults(UserData data){ data->wallTemperature=298.0e0; data->dirichletInner=0; data->dirichletOuter=0; + data->rxns=0; data->adaptiveGrid=0; data->moveGrid=0; data->gridOffset=0.0e0; @@ -632,43 +652,43 @@ void getGamma(const double mole[],double gamma[]){ } -void getGamma(const std::vector& mole,std::vector& gamma){ - size_t sz = mole.size(); - if (sz == 1){ - gamma.push_back(1); - }else{ - gamma.reserve(mole.size()); - /* define relevant matrix */ - Eigen::Matrix2d nu_ ; - nu_ << 2,1,2,5; - /* define relevant vectors */ - Eigen::Vector2d R_(0.9011,0.6744),Q_(0.8480,0.5400); - Eigen::Vector2d r_,q_,x_,l_,ones_(1.0,1.0),v_,ksi_,gammaC_; - double sum_q, sum_r,sum_l; - - r_ = nu_ * R_ ; - q_ = nu_ * Q_ ; - x_ << mole[0], mole[1] ; - - sum_q = x_.dot(q_) ; - sum_r = x_.dot(r_) ; - - for(size_t i=0; i& gamma){ +// size_t sz = mole.size(); +// if (sz == 1){ +// gamma.push_back(1); +// }else{ +// gamma.reserve(mole.size()); +// /* define relevant matrix */ +// Eigen::Matrix2d nu_ ; +// nu_ << 2,1,2,5; +// /* define relevant vectors */ +// Eigen::Vector2d R_(0.9011,0.6744),Q_(0.8480,0.5400); +// Eigen::Vector2d r_,q_,x_,l_,ones_(1.0,1.0),v_,ksi_,gammaC_; +// double sum_q, sum_r,sum_l; +// +// r_ = nu_ * R_ ; +// q_ = nu_ * Q_ ; +// x_ << mole[0], mole[1] ; +// +// sum_q = x_.dot(q_) ; +// sum_r = x_.dot(r_) ; +// +// for(size_t i=0; itimescaleOutput,data); - if(!data->dryRun){ count=0; @@ -225,7 +224,7 @@ int main(){ //xOld=isothermPosition(ydata, data->isotherm, data->nt, // data->nvar, data->grid->x, data->npts); } - while (tNow<=finalTime && R(data->l_npts)>100e-9) { + while (tNow<=finalTime && R(data->l_npts)>100e-9 ) { t1=tNow; /*Floor small value to zero*/ diff --git a/src/residue.cpp b/src/residue.cpp index de2a133..bd785a7 100644 --- a/src/residue.cpp +++ b/src/residue.cpp @@ -556,19 +556,9 @@ int setAlgebraicVariables(N_Vector *id, UserData data, const double *ydata) { // data->k_drop[0]=specIndex(data,specPtr[0]); // data->k_drop[1]=specIndex(data,specPtr[1]); - for (size_t i = 0; i < data->dropMole.size(); i++) { - size_t index = 0; - for (size_t k = 1; k <= data->nsp; k++) { - if (data->gas->speciesName(k - 1) == data->dropSpec[i]) { - index = k; - } - } -// size_t index = specIndex(data, data->dropSpec[i].c_str()); - data->k_drop.push_back(index); - } printf("Oxidizer index: %lu\n", data->k_oxidizer); - printf("Bath gas index:%lu\n", data->k_bath); + printf("Bath gas index: %lu\n", data->k_bath); printf("Droplet species index: "); for(auto & arg : data->k_drop){ @@ -1031,9 +1021,10 @@ int initializePsiEtaGrid(double *ydata, double *psidata, UserData data) { } } else if (data->dropType == 1) { for (size_t i = data->l_npts - 1; i >= 1; i--) { - std::vector moleFrac, moleFracp; - moleFrac = getLiquidmolevec(data, ydata, i); - moleFracp = getLiquidmolevec(data, ydata, i + 1); +// std::vector moleFrac, moleFracp; + double moleFrac[2] ={},moleFracp[2]={}; + getLiquidMoleVec(data, ydata, i,moleFrac); + getLiquidMoleVec(data, ydata, i + 1,moleFracp); rho = getLiquidDensity(T(i), P(i), composition, moleFrac); rhop = getLiquidDensity(T(i + 1), P(i + 1), composition, moleFracp); psi(i) = psi(i + 1) + (R(i + 1) - R(i)) * @@ -1721,7 +1712,7 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) std::vector k_drop = data->k_drop; std::vector dropSpec = data->dropSpec; std::vector composition = components(data->dropType); - std::vector dropMole = data->dropMole; + std::vector dropMole = data->dropMole; //only for size determination ydata = N_VGetArrayPointer_OpenMP(y); ydotdata = N_VGetArrayPointer_OpenMP(ydot); @@ -1783,7 +1774,11 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) double mass, massDrop; double sum, sum1, sum2, sum3; - std::vector vapheat, mole_,liquidCp,vapPres; +// std::vector vapheat, mole_,liquidCp,vapPres; + double vapheat[2]={}; + double mole_[2]={} ; + double liquidCp[2]={}; + double vapPres[2]={}; // size_t j, k; int m; @@ -1799,7 +1794,7 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) for (size_t k = 1; k <= nsp; k++) { Yres(1, k) = Ydot(1, k); } - } else { + } else if (dropType == 1) { for (size_t k = 1; k <= nsp; k++) { if (k == k_drop[0]) { Yres(1, k) = Y(2, k) - Y(1, k); @@ -1814,30 +1809,32 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) Mdotres(1) = Mdot(2) - Mdot(1); Tres(1) = T(2) - T(1); - /*set governing equations at intermediate grid points */ - massDrop = dropletmass(data, ydata); + /*set governing equations at internal grid points */ + massDrop = dropletmass(data, ydata,composition); if (dropType == 0) { +//#pragma omp parallel + /*Calculate values at j=2's m and mhalf****************/ + aream = calc_area(R(1), &m); + rhom = getLiquidDensity(T(1), P(1), composition); + areamhalf = calc_area(HALF * (R(1) + R(2)), &m); + areamhalfsq = areamhalf * areamhalf; + setLiquidTransport(data, ydata, 1, composition, &rhomhalf, &lambdamhalf, &propYVmhalf); + + /*loop over internal liquid phase grid points *********/ for (size_t j = 2; j <= l_npts - 1; j++) { /*Mass:*/ /* ∂r/∂ψ = 1/ρA */ - dpsim = - (psi(j) - psi(j - 1)); - dpsip = - (psi(j + 1) - psi(j)); - dpsiav = - (HALF * (psi(j + 1) - psi(j - 1))); - rho = getLiquidDensity(T(j), P(j), composition); - rhom = getLiquidDensity(T(j - 1), P(j - 1), composition); - rhophalf = getLiquidDensity(HALF * (T(j) + T(j + 1)), HALF * (P(j) + P(j + 1)), composition); - rhomhalf = getLiquidDensity(HALF * (T(j) + T(j - 1)), HALF * (P(j) + P(j - 1)), composition); + dpsim = -(psi(j) - psi(j - 1)); + dpsip = -(psi(j + 1) - psi(j)); + dpsiav = -(HALF * (psi(j + 1) - psi(j - 1))); + area = calc_area(R(j), &m); Cpb = getLiquidCpb(T(j), P(j), composition); - lambdaphalf = getLiquidCond(HALF * (T(j) + T(j + 1)), HALF * (P(j) + P(j + 1)), composition); - lambdamhalf = getLiquidCond(HALF * (T(j) + T(j - 1)), HALF * (P(j) + P(j - 1)), composition); + rho = getLiquidDensity(T(j), P(j), composition); - aream = calc_area(R(j - 1), &m); - areamhalf = calc_area(HALF * (R(j) + R(j - 1)), &m); areaphalf = calc_area(HALF * (R(j + 1) + R(j)), &m); - areamhalfsq = areamhalf * areamhalf; areaphalfsq = areaphalf * areaphalf; - area = calc_area(R(j), &m); + setLiquidTransport(data,ydata,j,composition,&rhophalf,&lambdaphalf,&propYVphalf) ; Rres(j) = ((R(j) - R(j - 1)) / dpsim) - massDrop * (TWO / (rhom * aream + rho * area)); Mdotres(j) = Mdot(j + 1) - Mdot(j); @@ -1847,11 +1844,20 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) } tranTerm = Tdot(j); - advTerm = psi(j) * (-Mdot(j)) / massDrop * (T(j) - T(j - 1)) / dpsim ; + advTerm = psi(j) * (-Mdot(j)) / massDrop * (T(j) - T(j - 1)) / dpsim; diffTerm = 1 / (Cpb * massDrop * massDrop) * (rhophalf * areaphalfsq * lambdaphalf * (T(j + 1) - T(j)) / dpsip - rhomhalf * areamhalfsq * lambdamhalf * (T(j) - T(j - 1)) / dpsim) / dpsiav; Tres(j) = tranTerm - advTerm - diffTerm; + + /*Assign values evaluated at p and phalf to + * m and mhalf to save some cpu cost:********/ + areamhalf = areaphalf ; + areamhalfsq = areaphalfsq ; + aream = area; + rhom = rho ; + rhomhalf = rhophalf; + lambdamhalf = lambdaphalf ; } /*Fill up the res at l_npts*/ @@ -1859,7 +1865,7 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) area = calc_area(R(l_npts), &m); lambdamhalf = getLiquidCond(T(l_npts), P(l_npts), composition); lambdaphalf = getGasCond(data, ydata, l_npts+1); - vapheat = getLiquidVH(P(l_npts+1), data->dropType); + getLiquidVH(P(l_npts+1), data->dropType,vapheat); Rres(l_npts) = Mdot(l_npts) + rho * Rdot(l_npts) * area; Mdotres(l_npts) = Mdot(l_npts + 1) - Mdot(l_npts); @@ -1870,11 +1876,20 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) Tres(l_npts) = lambdamhalf * (T(l_npts) - T(l_npts - 1)) / (R(l_npts) - R(l_npts - 1)) * area + Mdot(l_npts) * vapheat[0] - lambdaphalf * (T(l_npts + 2) - T(l_npts + 1)) / (R(l_npts + 2) - R(l_npts + 1)) * area; - } else { + } else if (dropType == 1) { /*binary component case*/ + + /*Calculate values at j=2's m and mhalf****************/ + aream = calc_area(R(1), &m); + rhom = getLiquidDensity(T(1), P(1), composition); + areamhalf = calc_area(HALF * (R(1) + R(2)), &m); + areamhalfsq = areamhalf * areamhalf; + setLiquidTransport(data, ydata, 1, composition, &rhomhalf, &lambdamhalf, &propYVmhalf); +//#pragma omp parallel /*implementation of liquid phase inner grid points*/ for (size_t j = 2; j <= l_npts - 1; j++) { - mole_ = getLiquidmolevec(data, ydata, j); + + getLiquidMoleVec(data, ydata, j,mole_); //get mole fraction vector array dpsim = - (psi(j) - psi(j - 1)); dpsip = - (psi(j + 1) - psi(j)); @@ -1886,36 +1901,20 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) cendfp = dpsim / (dpsip * dpsipm); /**************************************************/ + area = calc_area(R(j), &m); rho = getLiquidDensity(T(j), P(j), composition, mole_); - rhom = getLiquidDensity(T(j - 1), P(j - 1), composition, mole_); - rhophalf = getLiquidDensity(HALF * (T(j) + T(j + 1)), HALF * (P(j) + P(j + 1)), composition, mole_); - rhomhalf = getLiquidDensity(HALF * (T(j) + T(j - 1)), HALF * (P(j) + P(j - 1)), composition, mole_); - Cpb = getLiquidCpb(T(j), P(j), composition, mole_); - liquidCp = getLiquidCp(T(j),P(j),composition); - - lambdaphalf = getLiquidCond(HALF * (T(j) + T(j + 1)), HALF * (P(j) + P(j + 1)), composition, mole_); - lambdamhalf = getLiquidCond(HALF * (T(j) + T(j - 1)), HALF * (P(j) + P(j - 1)), composition, mole_); + getLiquidCp(T(j),P(j),composition,liquidCp); - aream = calc_area(R(j - 1), &m); - areamhalf = calc_area(HALF * (R(j) + R(j - 1)), &m); + setLiquidTransport(data, ydata, j, composition, &rhophalf, &lambdaphalf, &propYVphalf); areaphalf = calc_area(HALF * (R(j + 1) + R(j)), &m); - areamhalfsq = areamhalf * areamhalf; areaphalfsq = areaphalf * areaphalf; - area = calc_area(R(j), &m); - - Diffcoeffphalf = getLiquidmassdiff(data, ydata, j, HALF * (T(j) + T(j + 1))); - Diffcoeffmhalf = getLiquidmassdiff(data, ydata, j, HALF * (T(j) + T(j - 1))); Rres(j) = ((R(j) - R(j - 1)) / dpsim) - massDrop * (TWO / (rhom * aream + rho * area)); Mdotres(j) = Mdot(j + 1) - Mdot(j); Pres(j) = P(j + 1) - P(j); - propYVphalf = (-Diffcoeffphalf * (Y(j + 1, k_drop[0]) - Y(j, k_drop[0])) / (R(j + 1) - R(j))); - propYVmhalf = (-Diffcoeffmhalf * (Y(j, k_drop[0]) - Y(j - 1, k_drop[0])) / (R(j) - R(j - 1))); - - liquidCp = getLiquidCp(T(j),P(j),composition); - /*species equation*/ + /*species equation***********/ for (size_t k = 1; k <= nsp; k++) { if (k != k_drop[0] && k != k_drop[1]) { Yres(j, k) = Y(j, k) - Y(j - 1, k); @@ -1927,23 +1926,37 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) - areamhalf * rhomhalf * propYVmhalf ) / dpsiav; Yres(j, k) = tranTerm - advTerm + diffTerm; - } else{ + } else if(k == k_drop[1]){ Yres(j,k) = ONE - Y(j,k_drop[0]); } } - /*energy equation*/ - tranTerm = Tdot(j); - advTerm = 1/massDrop *(psi(j)*(-Mdot(j)))* (T(j)-T(j-1))/(psi(j)-psi(j-1)); - double diffTerm1 = 1/(Cpb*massDrop*massDrop) * ( (rhophalf*areaphalfsq*lambdaphalf*(T(j+1)-T(j))/(psi(j+1)-psi(j)) ) - - (rhomhalf*areamhalfsq*lambdamhalf*(T(j)-T(j-1))/(psi(j)-psi(j-1)) ) ) /dpsiav; - double diffTerm2 = area/(Cpb*massDrop)*rho*(cendfp*T(j+1)+cendfc*T(j)+cendfm*T(j-1)) * - (HALF*((propYVphalf+propYVmhalf)*liquidCp[0]+(-propYVphalf-propYVmhalf)*liquidCp[1])) ; - diffTerm = diffTerm1 - diffTerm2 ; - Tres(j) = tranTerm - advTerm - diffTerm ; + + /*energy equation***********/ + tranTerm = Tdot(j); + advTerm = 1 / massDrop * (psi(j) * (-Mdot(j))) * (T(j) - T(j - 1)) / dpsim; + double diffTerm1 = 1 / (Cpb * massDrop * massDrop) * + ((rhophalf * areaphalfsq * lambdaphalf * (T(j + 1) - T(j)) / dpsip) + - (rhomhalf * areamhalfsq * lambdamhalf * (T(j) - T(j - 1)) / dpsim )) / + dpsiav; + double diffTerm2 = area / (Cpb * massDrop) * rho * (cendfp * T(j + 1) + cendfc * T(j) + cendfm * T(j - 1)) * + (HALF * ((propYVphalf + propYVmhalf) * liquidCp[0] + + (-propYVphalf - propYVmhalf) * liquidCp[1])); + diffTerm = diffTerm1 - diffTerm2; + Tres(j) = tranTerm - advTerm - diffTerm; + + /*Assign values evaluated at p and phalf to + * m and mhalf to save some cpu cost:********/ + areamhalf = areaphalf ; + areamhalfsq = areaphalfsq ; + aream = area; + rhom = rho ; + rhomhalf = rhophalf; + lambdamhalf = lambdaphalf ; + propYVmhalf = propYVphalf ; } /*implementation of right boundary of liquid phase*/ - mole_ = getLiquidmolevec(data,ydata,l_npts); + getLiquidMoleVec(data,ydata,l_npts,mole_); rho = getLiquidDensity(T(l_npts), P(l_npts), composition,mole_); area = calc_area(R(l_npts), &m); lambdamhalf = getLiquidCond(T(l_npts), P(l_npts), composition,mole_); @@ -1953,7 +1966,7 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) getGasMassFlux(data,ydata,l_npts+1,YVphalf); Diffcoeffmhalf = getLiquidmassdiff(data, ydata, l_npts, HALF * (T(l_npts) + T(l_npts - 1))); - vapheat = getLiquidVH(P(l_npts), data->dropType); + getLiquidVH(P(l_npts), data->dropType,vapheat); Rres(l_npts) = Mdot(l_npts) + rho * Rdot(l_npts) * area; Mdotres(l_npts) = Mdot(l_npts + 1) - Mdot(l_npts); @@ -1973,7 +1986,7 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) } } - /*temperature formulation*/ + /*enthalpy formulation*/ double epsilon = Y(l_npts + 1, k_drop[0]) + YVphalf[k_drop[0] - 1] * area / Mdot(l_npts); Tres(l_npts) = lambdamhalf * (T(l_npts) - T(l_npts - 1)) / (R(l_npts) - R(l_npts - 1)) * area + Mdot(l_npts) * (epsilon * vapheat[0] + (1 - epsilon) * vapheat[1]) @@ -2045,11 +2058,6 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) /*******************************************************************/ /*Calculate values at j=l_npts+2 's m and mhalf*****************************/ -// getTransport(data, ydata, 1, &rhomhalf, &lambdamhalf, YVmhalf); -// areamhalf = calc_area(HALF * (R(1) + R(2)), &m); -// aream = calc_area(R(1), &m); -// areamhalfsq = areamhalf * areamhalf; - getTransport(data, ydata, l_npts+1, &rhomhalf, &lambdamhalf, YVmhalf); areamhalf = calc_area(HALF * (R(l_npts+1) + R(l_npts+2)), &m); aream = calc_area(R(l_npts+1), &m); @@ -2108,10 +2116,10 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) Yres(l_npts + 1, k_bath) = ONE - sum - Y(l_npts + 1, k_bath); } - /*binary componet case for gas phase LHS boundary*/ + /*binary componet case for gas phase L.H.S. boundary*/ if(dropType == 1){ - mole_ = getLiquidmolevec(data,ydata,l_npts); - vapPres = getVapPressure(data,ydata,l_npts+1,mole_); + getLiquidMoleVec(data,ydata,l_npts,mole_) ; + getVapPressure(data,ydata,l_npts+1,mole_,vapPres); for (size_t i = 0; i < k_drop.size(); i++) { Yres(l_npts+1, k_drop[i]) = Y(l_npts+1, k_drop[i]) - vapPres[i] * data->gas->molecularWeight(k_drop[i] - 1) / @@ -2194,6 +2202,7 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) /*Pressure:*/ Pres(l_npts+1) = P(l_npts+2) - P(l_npts+1); /*Fill up res with governing equations at inner points:*************/ +//#pragma omp parallel for (size_t j = l_npts+2 ; j < npts; j++) { /*evaluate various mesh differences*/// @@ -2260,9 +2269,20 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) tranTerm = Tdot(j); sum = ZERO; sum1 = ZERO; - for (size_t k = 1; k <= nsp; k++) { - sum = sum + wdot(k) * enthalpy(k); - sum1 = sum1 + (Cp(k) / data->gas->molecularWeight(k - 1)) * HALF * (YVmhalf(k) + YVphalf(k)); +// for (size_t k = 1; k <= nsp; k++) { +// sum = sum + wdot(k) * enthalpy(k); +// sum1 = sum1 + (Cp(k) / data->gas->molecularWeight(k - 1)) * HALF * (YVmhalf(k) + YVphalf(k)); +// } + if (data->rxns == 0) { + for (size_t k = 1; k <= nsp; k++) { +// sum = sum; + sum1 = sum1 + (Cp(k) / data->gas->molecularWeight(k - 1)) * HALF * (YVmhalf(k) + YVphalf(k)); + } + } else if (data->rxns == 1) { + for (size_t k = 1; k <= nsp; k++) { + sum = sum + wdot(k) * enthalpy(k); + sum1 = sum1 + (Cp(k) / data->gas->molecularWeight(k - 1)) * HALF * (YVmhalf(k) + YVphalf(k)); + } } sum = sum * Cantera::GasConstant * T(j); sum1 = sum1 * Cantera::GasConstant; @@ -2913,82 +2933,6 @@ void getSpecies(UserData data, N_Vector *y, FILE *output) { delete[] spArr; } -// -////rho : density of liquid phase -//double getLiquidRho(double dropMole[],double temp,double pres){ -// std::vector fluids; -// fluids.push_back("Propane"); -// fluids.push_back("n-Heptane"); -// -// std::vector Temperature(1,temp),Pressure(1,pres); -// std::vector outputs; -// outputs.push_back("D"); -// -// std::vector moles; -// moles.push_back(dropMole[0]); -// moles.push_back(dropMole[1]); -// double density = CoolProp::PropsSImulti(outputs,"T",Temperature,"P",Pressure,"",fluids,moles)[0][0]; //Unit:kg/m^3 -// -// return density; -//} - -////Cp,l : specific heat capacity at constant pressure of liquid phase -//double getLiquidCp(double dropMole[],double temp,double pres){ -// std::vector fluids; -// fluids.push_back("Propane"); -// fluids.push_back("n-Heptane"); -// -// std::vector Temperature(1,temp),Pressure(1,pres); -// std::vector outputs; -// outputs.push_back("CPMASS"); -// -// std::vector moles; -// moles.push_back(dropMole[0]); -// moles.push_back(dropMole[1]); -// double cp = CoolProp::PropsSImulti(outputs,"T",Temperature,"P",Pressure,"",fluids,moles)[0][0]; //Unit:J/(kg*K) -// -// return cp; -//} - -////Hv : heat of vaporization of liquid phase at constant pressure -//double getLiquidHv(double dropMole[],double temp,double pres){ -// std::vector fluids; -// fluids.push_back("Propane"); -// fluids.push_back("n-Heptane"); -// -// std::vector Temperature(1,temp),Pressure(1,pres); -// std::vector outputs; -// outputs.push_back("H"); -// -// std::vector moles; -// moles.push_back(dropMole[0]); -// moles.push_back(dropMole[1]); -// -// std::vector state1(1,1.0); -// std::vector state2(1,0.0); -// -// double H_V = CoolProp::PropsSImulti(outputs,"P",Pressure,"Q",state1,"",fluids,moles)[0][0]; //Unit:J/kg -// double H_L = CoolProp::PropsSImulti(outputs,"P",Pressure,"Q",state2,"",fluids,moles)[0][0]; //Unit:J/kg -// double delta_H = H_V - H_L; -// -// return delta_H; -//} - -////MaxT : maximum allowed tempereture of liquid phase -////Also the boiling point of more volitile component -//double getLiquidMaxT(double dropMole[],double pres){ -// std::vector fluids; -// fluids.push_back("Propane"); -// //fluids.push_back("n-Heptane"); -// -// std::vector Pressure(1,pres); -// std::vector outputs; -// outputs.push_back("T"); -// -// double temperature = CoolProp::PropsSI(outputs[0], "P", Pressure[0],"Q",1.0,fluids[0]); -// -// return temperature; -//} /*function overloading for single and bi-component*/ /*calculate the liquid phase density based on droplet type and T,P,X(Y)*/ @@ -3001,10 +2945,12 @@ double getLiquidDensity(const double temp, const double pres, const std::vector< } /*binary component case*/ -double getLiquidDensity(const double temp, const double pres, std::vector &composition, - const std::vector &mole) { +double getLiquidDensity(const double temp, const double pres, + const std::vector &composition, + const double mole_[]) { std::vector Temperature(1, temp), Pressure(1, pres); std::vector outputs; + std::vector mole ={mole_[0],mole_[1]}; outputs.push_back("D"); double density = CoolProp::PropsSImulti(outputs, "T", Temperature, "P", Pressure, "", composition, @@ -3012,21 +2958,23 @@ double getLiquidDensity(const double temp, const double pres, std::vector &composition) { +double getLiquidCond(const double temp, const double pres, + const std::vector &composition) { std::vector Temperature(1, temp), Pressure(1, pres); double k = CoolProp::PropsSI("conductivity", "T", Temperature[0], "P", Pressure[0], composition[0]); return k; //Unit:W/m/K (kg*m/s^3/K) } /*binary component case*/ -double getLiquidCond(const double temp, const double pres, std::vector &composition, - const std::vector &mole) { +double getLiquidCond(const double temp, const double pres, + std::vector &composition,const double mole_[]) { std::vector Temperature(1, temp), Pressure(1, pres); std::vector outputs; + std::vector mole = {mole_[0],mole_[1]}; outputs.push_back("conductivity"); - double k = CoolProp::PropsSImulti(outputs, "T", Temperature, "P", Pressure, "", composition, - mole)[0][0]; + double k = CoolProp::PropsSImulti(outputs, "T", Temperature, "P", Pressure, + "", composition,mole)[0][0]; return k; //Unit:W/m/K (kg*m/s^3/K) } @@ -3039,9 +2987,10 @@ double getLiquidCpb(const double temp,const double pres, const std::vector &composition, - const std::vector &mole) { + const double mole_[]) { std::vector Temperature(1, temp), Pressure(1, pres); std::vector outputs; + std::vector mole = {mole_[0],mole_[1]}; outputs.push_back("Cpmass"); double k = CoolProp::PropsSImulti(outputs, "T", Temperature, "P", Pressure, "", composition, @@ -3050,15 +2999,19 @@ double getLiquidCpb(const double temp, const double pres, const std::vector getLiquidCp(const double temp, const double pres, const std::vector &composition){ - std::vector k ; +void getLiquidCp(const double temp, const double pres, const std::vector &composition, double liquidCp[]){ +// std::vector k ; double k_temp; std::vector Temperature(1, temp), Pressure(1, pres); - for(auto & species : composition){ - k_temp = CoolProp::PropsSI("Cpmass", "T", Temperature[0], "P", Pressure[0], species); - k.push_back(k_temp) ; +// for(auto & species : composition){ +// k_temp = CoolProp::PropsSI("Cpmass", "T", Temperature[0], "P", Pressure[0], species); +// liquidCp[] ; +// } + for(size_t i= 0;i < composition.size();i++){ + k_temp = CoolProp::PropsSI("Cpmass", "T", Temperature[0], "P", Pressure[0], composition[i]); + liquidCp[i] = k_temp ; } - return k; +// return k; } @@ -3072,9 +3025,9 @@ double getGasCond(UserData data, double *ydata, size_t gridPoint) { /*latent heat of vaporizaiton*/ /*unit: J/kg*/ -std::vector getLiquidVH(const double pres, const int dropType) { +void getLiquidVH(const double pres, const int dropType, double vapheat[2]) { double H, H_V, H_L; - std::vector vapheat; +// double vapheat[2]={}; std::vector fluids; std::vector Pressure(1, pres); @@ -3085,37 +3038,24 @@ std::vector getLiquidVH(const double pres, const int dropType) { H_V = CoolProp::PropsSI("H", "P", Pressure[0], "Q", 1, fluids[0]); H_L = CoolProp::PropsSI("H", "P", Pressure[0], "Q", 0, fluids[0]); H = H_V - H_L; - vapheat.push_back(H); + vapheat[0] = H; } else { for (size_t i = 0; i < fluids.size(); i++) { H_V = CoolProp::PropsSI("H", "P", Pressure[0], "Q", 1, fluids[i]); H_L = CoolProp::PropsSI("H", "P", Pressure[0], "Q", 0, fluids[i]); H = H_V - H_L; - vapheat.push_back(H); + vapheat[i]=H; } } - return vapheat; //unit:J/kg +// return vapheat; //unit:J/kg } -/*convert mass fraction to mole fraction*/ -/*size of both arrays should be identical*/ -void mass2mole(const std::vector &mass, std::vector &mole, UserData data) { - mole.reserve(mass.size()); - double sum = 0.0; - double x_temp; - for (size_t i = 0; i < data->dropMole.size(); i++) { - sum = sum + mass[i] / data->MW[i]; - } - - x_temp = mass[0] / (data->MW[0] * sum); - mole.push_back(x_temp); - mole.push_back(ONE - x_temp); -} /*liquid mass diffusivity D for binary component case*/ double getLiquidmassdiff(UserData data, double *ydata, size_t gridPoint, const double temp) { std::vector V_ = {75.86, 162.34}; //molar volume at normal boiling point, unit: cm^3/mol - std::vector visc_, mole_, mass_, D_inf_; + std::vector visc_, mass_, D_inf_; + double mole_[2] ={} ; double visc_temp, D, Dinf_temp; std::vector composition = components(data->dropType); @@ -3123,13 +3063,13 @@ double getLiquidmassdiff(UserData data, double *ydata, size_t gridPoint, const d visc_temp = 1000.0 * CoolProp::PropsSI("V", "T", temp, "Q", 0, composition[i]); //unit: mPa*s visc_.push_back(visc_temp); } - mole_ = getLiquidmolevec(data, ydata, gridPoint); + getLiquidMoleVec(data, ydata, gridPoint,mole_); for (size_t i = 0; i < data->dropMole.size(); i++) { if (i == 0) { Dinf_temp = 9.89e-8 * temp * pow(visc_[1], -0.907) * pow(V_[0], -0.45) * pow(V_[1], 0.265); D_inf_.push_back(Dinf_temp); - } else { + } else if (i == 1){ Dinf_temp = 9.89e-8 * temp * pow(visc_[0], -0.907) * pow(V_[1], -0.45) * pow(V_[0], 0.265); D_inf_.push_back(Dinf_temp); } @@ -3139,40 +3079,6 @@ double getLiquidmassdiff(UserData data, double *ydata, size_t gridPoint, const d return (D / 10000); //unit:m^2/s } -//double dropletmass(UserData data,double* ydata){ -// double mass = 0.0 ; -// double rho,rhop; -// if (data->dropType==0){ -// for (size_t i = data->l_npts-1; i>=1 ; i--) { -// std::vector str; -// str.push_back("nHeptane"); -// rho = getLiquidDensity(T(i), P(i), str); -// rhop = getLiquidDensity(T(i + 1), P(i + 1), str); -// mass = mass + (R(i + 1) - R(i)) * (rho * calc_area(R(i), &data->metric) + -// rhop * calc_area(R(i + 1), &data->metric)) / TWO; -// } -// }else if(data->dropType==1){ -// for (size_t i = data->l_npts-1; i>=1 ; i--){ -// std::vector str; -// std::vector massFrac,massFracp,moleFrac,moleFracp; -// str.push_back("propane"); -// str.push_back("nHeptane"); -// for (size_t j = 0; j < data->dropMole.size(); j++){ -// massFrac.push_back(Y(i,data->k_drop[j])); -// massFracp.push_back(Y(i+1,data->k_drop[j])); -// } -// /*convert mass fraction to mole fraction*/ -// mass2mole(massFrac,moleFrac,data); -// mass2mole(massFracp,moleFracp,data); -// rho = getLiquidDensity(T(i),P(i),str,moleFrac); -// rhop = getLiquidDensity(T(i+1),P(i+1),str,moleFracp); -// mass = mass +(R(i+1)-R(i))*(rho*calc_area(R(i),&data->metric)+rhop*calc_area(R(i+1),&data->metric))/TWO; -// } -// } -// return mass ; -//} - - // List of fluid components per dropType std::vector components(int dropType) { if (dropType == 0) { @@ -3184,52 +3090,56 @@ std::vector components(int dropType) { } /*calculat droplet mass*/ -double dropletmass(UserData data, double *ydata) { +double dropletmass(UserData data, double *ydata, const std::vector& composition) { double mass = 0.0; double rho, rhop; + double areap = calc_area(R(data->l_npts),&data->metric); + double moleFracp[2] = {}; + double moleFrac[2] = {}; - for (size_t i = data->l_npts - 1; i >= 1; i--) { - std::vector composition = components(data->dropType); + if (data->dropType == 0){ + rhop = getLiquidDensity(T(data->l_npts), P(data->l_npts), composition) ; + }else if(data->dropType == 1){ + getLiquidMoleVec(data, ydata, data->l_npts,moleFracp); + rhop = getLiquidDensity(T(data->l_npts), P(data->l_npts), composition, moleFracp); + } + /*loop over the internal grid points*/ + for (size_t i = data->l_npts - 1; i >= 1; i--) { if (data->dropType == 0) { rho = getLiquidDensity(T(i), P(i), composition); - rhop = getLiquidDensity(T(i + 1), P(i + 1), composition); - } else if (data->dropType == 1) { - std::vector moleFrac, moleFracp; - moleFrac = getLiquidmolevec(data, ydata, i); - moleFracp = getLiquidmolevec(data, ydata, i); - + getLiquidMoleVec(data, ydata, i,moleFrac); rho = getLiquidDensity(T(i), P(i), composition, moleFrac); - rhop = getLiquidDensity(T(i + 1), P(i + 1), composition, moleFracp); } - double area = calc_area(R(i), &data->metric); - double areap = calc_area(R(i + 1), &data->metric); mass += (R(i + 1) - R(i)) * (rho * area + rhop * areap) / TWO; + + /*save the cpu time */ + areap = area; + rhop = rho; } return mass; } -std::vector getLiquidmassvec(UserData data, double *ydata, int gridPoint) { - std::vector mass_; - mass_.push_back(Y(gridPoint, data->k_drop[0])); - mass_.push_back(Y(gridPoint, data->k_drop[1])); - return mass_; -} - -std::vector getLiquidmolevec(UserData data, double *ydata, int gridPoint) { - std::vector mass_, mole_; - mass_ = getLiquidmassvec(data, ydata, gridPoint); - mass2mole(mass_, mole_, data); - return mole_; +void getLiquidMoleVec(UserData data,double* ydata,int gridPoint,double mole_[]){ + double sum=ZERO; + double x_temp = ZERO; + double mass[2] = {}; + for (size_t i = 0; i < data->dropMole.size(); i++) { + mass[i] = Y(gridPoint,data->k_drop[i]); + } + for (size_t i = 0; i < data->dropMole.size(); i++) { + sum = sum + mass[i] / data->MW[i]; + } + x_temp = mass[0] / (data->MW[0] * sum); + mole_[0] = x_temp; + mole_[1] = (ONE - x_temp) ; } /*return droplet species vapor pressure at interface, unit:Pa*/ -std::vector getVapPressure(UserData data, double* ydata,int gridPoint,const std::vector mole_){ - std::vector vapPres; - vapPres.reserve(mole_.size()) ; - std::vector gamma_; +void getVapPressure(UserData data, double* ydata,int gridPoint,const double mole_[], double vapPres[]){ + double gamma_[2] = {}; getGamma(mole_,gamma_) ; //propane double p1 = 1.0e5 * pow(10, 4.53678 - (1149.36 / (T(gridPoint) + 24.906))) * mole_[0] * @@ -3237,9 +3147,43 @@ std::vector getVapPressure(UserData data, double* ydata,int gridPoint,co //heptane double p2 = 1.0e5 * pow(10, 4.02832 - (1268.636 / (T(gridPoint) - 56.199))) * mole_[1] * gamma_[1]; - vapPres.push_back(p1); - vapPres.push_back(p2); - return vapPres; + vapPres[0] = p1 ; + vapPres[1] = p2 ; +} + +void setLiquidTransport(UserData data, + double *ydata, + int gridPoint, + const std::vector &composition, + double *rho, + double *lambda, + double *YV) { + double DiffCoeff; + double molevec[2], molevecp[2], molevecAvg[2]; + molevec[2] = molevecp[2] = molevecAvg[2] = {}; + double TAvg = HALF * (T(gridPoint) + T(gridPoint + 1)); + std::vector outputs; + outputs.push_back("conductivity"); + std::vector Temperature(1, TAvg), Pressure(1, P(gridPoint)); + + /*Calculate the density,heat conductivity and diffusion flux ******/ + if (data->dropType == 0) { + *rho = getLiquidDensity(TAvg, P(gridPoint), composition); + *lambda = CoolProp::PropsSI("conductivity", "T", TAvg, "P", P(gridPoint), composition[0]); + *YV = ZERO; + } else if (data->dropType == 1) { + getLiquidMoleVec(data, ydata, gridPoint, molevec); + getLiquidMoleVec(data, ydata, gridPoint + 1, molevecp); + for (size_t ii = 0; ii < data->dropMole.size(); ii++) { + molevecAvg[ii] = HALF * (molevec[ii] + molevecp[ii]); + } + *rho = getLiquidDensity(TAvg, P(gridPoint), composition, molevecAvg); + std::vector mole = {molevecAvg[0], molevecAvg[1]}; + *lambda = CoolProp::PropsSImulti(outputs, "T", Temperature, "P", Pressure, "", composition, mole)[0][0]; + DiffCoeff = getLiquidmassdiff(data, ydata, gridPoint, TAvg); + *YV = -DiffCoeff * (Y(gridPoint + 1, data->k_drop[0]) - Y(gridPoint, data->k_drop[0])) + / (R(gridPoint + 1) - R(gridPoint)); + } } void printIddata(UserData data, double *iddata) { @@ -3270,7 +3214,7 @@ void printPsidata(UserData data, double* psidata) { file = fopen("psi.dat", "w"); // fprintf(file, "%15s\t%15s\t", "Rid", "Tid"); for (size_t j = 1; j <= data->npts; j++) { - fprintf(file, "%lu\t", j); + fprintf(file, "%15.5e\t", (double)j); } fprintf(file, "\n");