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Droplet_LTORC
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Droplet Lagrangian Transient One-dimensional Reacting Code Implementation of both liquid and gas phase governing equations.
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Droplet_LTORC/UserData.h

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  1. #ifndef CANTERA_DEF

  2. #define CANTERA_DEF

  3. #include <cantera/IdealGasMix.h>

  4. #include <cantera/transport.h>

  5. #endif

  6. 

  7. #include "gridRoutines.h"

  8. #include <string>

  9. 

  10. #ifndef USER_DEF

  11. #define USER_DEF

  12. typedef struct UserDataTag{

  13. 	/*An ideal gas object from Cantera. Contains thermodynamic and kinetic

  14. 	 * info of all species.*/

  15. 	Cantera::IdealGasMix* gas;

  16. 	/*A Transport object from Cantera. Contains all transport info of all

  17. 	 * species.*/

  18. 	Cantera::Transport* trmix;

  19. 	/* Droplet species composition */

  20. 	//char dropSpec[MAXBUFLEN];

  21.     char dropSpec[2][10];

  22.     /* Droplet species mole fractions */

  23.     double dropMole[2];

  24.     /* Droplet species density at given initialTemperature*/

  25.     double dropDens[2];

  26.     /* Droplet species mass fractions*/

  27.     double dropMassFrac[2];

  28.     double dropRho; 

  29. 	/*Length of the domain (in meters):*/			  

  30. 	double domainLength;	  

  31. 	/*Initial Droplet Radius (in meters)*/

  32. 	double Rd;

  33. 	/*Droplet Mass*/

  34. 	double massDrop;

  35. 	/*Mass of gas in domain (in kg):*/			  

  36. 	double mass;		  

  37. 	/*Parameter that indicates the symmetry of the problem;*/			  

  38. 	/*metric=0:Planar*/			  

  39. 	/*metric=1:Cylindrical*/			  

  40. 	/*metric=2:Spherical*/			  

  41. 	int metric;		  

  42. 	/*No: of species:*/

  43. 	size_t nsp;	  

  44. 	/*No: of equations:*/

  45. 	size_t neq;

  46. 	/*No: of variables:*/

  47. 	size_t nvar;

  48. 	/*Pointer indices (see "macros.h" for aliases that use these):*/

  49. 	/*Pointer index for temperature:*/

  50. 	size_t nt;	  

  51. 	/*Pointer index for species:*/

  52. 	size_t ny;

  53. 	/*Pointer index for spatial coordinate:*/

  54. 	size_t nr;

  55. 	/*Pointer index for pressure:*/

  56. 	size_t np;

  57. 	/*Pointer index for mass flow rate:*/

  58. 	size_t nm;

  59. 	/*Species index of bath gas:*/			  

  60. 	size_t k_bath;		  

  61. 	/*Species index of oxidizer:*/			  

  62. 	size_t k_oxidizer;		  

  63. 	size_t k_OH;

  64. 	size_t k_HO2;

  65. 	/*Species index of droplet composition*/

  66.     /*Index starts with 1 instead of 0*/

  67. 	size_t k_drop[2];

  68. 	/*User-defined mass flux (kg/m^2/s):*/			  

  69. 	double mdot;

  70. 	/*Flag to solve isobaric/isochoric problem;*/

  71. 	/*constantPressure=1: isobaric*/

  72. 	/*constantPressure=0: isochoric*/

  73. 	int constantPressure;

  74. 	/*User-defined dPdt (Pa/s), activates when problem is "isobaric":*/			  

  75. 	double dPdt;	

  76. 	/*Initial temperature of the gas (K):*/

  77. 	double initialTemperature;

  78. 	/*Initial Pressure of the gas (atm):*/

  79. 	double initialPressure;

  80. 	/*Classification of problem type;*/

  81. 	/*problemType=0: Mixture is premixed and spatially uniform initially.

  82. 	 * In order for mixture to ignite, an external heat source (finite

  83. 	 * maxQDot) must be used.*/

  84. 	/*problemType=1: Mixture is premixed but spatially non-uniform

  85. 	 * initially. Equilibrium products are contained within a hot kernel of

  86. 	 * size given by "shift" and a mixing length scale given by

  87. 	 * "mixingWidth".*/

  88. 	/*problemType=2: User specified initial condition. Use file

  89. 	 * "initialCondition.dat".*/

  90. 	int problemType;

  91. 	/*Quasi-Steady Assumption:

  92. 	 *quasiSteady=0: The droplet surface recedes and the droplet losses mass.

  93. 	 *quasiSteady=1: The droplet surface does not move and the droplet mass is constant.*/

  94. 	int quasiSteady;

  95. 	/*Maximum External heat source (K/s):*/

  96. 	double maxQDot;

  97. 	/*Ignition kernel size:*/

  98. 	double kernelSize;

  99. 

  100. 	double maxTemperature;

  101. 	/*Maximum time for which the external heat source is applied (s):*/

  102. 	double ignTime;

  103. 	/*Vector of Mass Fractions used to impose Robin Boundary Condition for

  104. 	 * species at the domain origin:*/

  105. 	double* innerMassFractions;

  106. 	/*Value of temperature to be used if Dirichlet Boundary Conditions are

  107. 	 * imposed for temperature:*/

  108. 	double innerTemperature;

  109. 	double wallTemperature;

  110. 	/*Isotherm chosen to find the location of a "burning" front (K):*/

  111. 	double isotherm;

  112. 	/*Interval of time integration:*/

  113. 	double finalTime;

  114. 	/*Current time:*/

  115. 	double tNow;

  116. 	/*Flag to reflect initial conditions across center of the domain:*/

  117. 	int reflectProblem;

  118. 	/*Parameters for initial conditions in setting up profiles:

  119. 	increasing function of x: g=0.5*(erf(x-3*w-shift)/w)+1)

  120. 	decreasing function of x: f=1-g*/

  121. 	double mixingWidth;

  122. 	double shift;

  123. 	double firstRadius;

  124. 	/*Flag to run program without time-integration i.e. simply layout the

  125. 	 * initial conditions and quit:*/

  126. 	int dryRun;

  127. 	/*Relative Tolerance:*/

  128. 	double relativeTolerance;

  129. 	/*Absolute Tolerance for spatial coordinate:*/

  130. 	double radiusTolerance;

  131. 	/*Absolute Tolerance for Temperature:*/

  132. 	double temperatureTolerance;

  133. 	/*Absolute Tolerance for Pressure:*/

  134. 	double pressureTolerance;

  135. 	/*Absolute Tolerance for Mass Fractions:*/

  136. 	double massFractionTolerance;

  137. 	/*Absolute Tolerance for bath gas mass fraction:*/

  138. 	double bathGasTolerance;

  139. 	/*Absolute Tolerance for Mdot:*/

  140. 	double MdotTolerance;

  141. 	/*Flag to set constraints on Mass fractions so they don't acquire

  142. 	 * negative values:*/

  143. 	int setConstraints;

  144. 	/*Flag to suppress error checking on algebraic variables:*/

  145. 	int suppressAlg;

  146. 	/*Number of time-steps elapsed before saving the solution:*/

  147. 	int nSaves;		  

  148. 	/*Flag to set write for every regrid:*/

  149. 	int writeEveryRegrid;

  150. 	/*Solution output file:*/

  151. 	FILE* output;

  152. 	/*Flag to write the rates (ydot) of solution components into the

  153. 	 * "ratesOutput" file:*/

  154. 	int writeRates;

  155. 	/*Grid output file:*/

  156. 	FILE* gridOutput;

  157. 	///*Rate of change (ydot) output file (see "writeRates"):*/

  158. 	//FILE* ratesOutput;

  159. 	/*Global properties (mdot, radius of flame, etc.) output file:*/

  160. 	FILE* globalOutput;

  161. 

  162. 	/*Flag to adapt grid:*/

  163. 	int adaptiveGrid;

  164. 	/*Flag to move grid:*/

  165. 	int moveGrid;

  166. 	/*Flag to initiate regrid:*/

  167. 	int regrid;

  168. 	/*Integer that specifies grid movement direction:

  169. 	 * gridDirection = -1: Move Left

  170. 	 * gridDirection = +1: Move Right*/ 

  171. 	int gridDirection;

  172. 	

  173. 	/*Grid Ratio: This replaces the uniform grid. dX0 and dXf are the grid

  174. 	spacing at the droplet surface and right boundary, respectivly. The Grid

  175. 	Ratio is equal to dXf/dX0. A Rg>1 focuses grid points on the droplet

  176. 	surface while a Rg<1 focuses grid points at the right boundary. A Rg of 1

  177. 	is a uniform grid.*/ 

  178. 	double Rg;

  179. 	/*Total number of points for grid:*/

  180. 	size_t npts;

  181. 

  182. 	double gridOffset;

  183. 

  184. 	UserGrid grid;

  185. 	double* uniformGrid;

  186. 

  187. 	int dirichletInner,dirichletOuter;

  188. 

  189. 	int nThreads;

  190. 	double clockStart;

  191. 	

  192. 	/*These arrays are used to compute dr/dt, which in turn is used to

  193. 	 * compute the flame speed S_u:*/

  194. 	double flamePosition[2];

  195. 	double flameTime[2];

  196. 	size_t nTimeSteps;

  197. 

  198. 	/*Following arrays are used to compute the characteristic time scale of

  199. 	species*/

  200. 	//double* wdot_mole ; 

  201. 	//double* wdot_mass ; 

  202. 	double* time_scale ; 

  203. 	//double* MW;

  204. 	FILE* timescaleOutput;

  205. 

  206.     /*Following parameters are used for REGRID function*/

  207.     double PCAD;

  208.     double RGTC;

  209.     int JJRG;

  210.     double deltaT;

  211. 

  212.     FILE* rxnROPOutput;

  213.     FILE* spROPOutput;

  214. 

  215. 

  216. } *UserData;

  217. UserData allocateUserData(FILE *input);

  218. void setSaneDefaults(UserData data);

  219. void freeUserData(UserData data);

  220. #endif