sootDefs.h

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#pragma once
 
#include <map>
#include <vector>
#include <cmath>
#include <iostream>
#include <algorithm>
#include <memory>
#include <string>
 
namespace soot {
 
 
const double Na = 6.02214076E26;    
const double kb = 1.380649E-23;     
const double Rg = Na*kb;            
 
const double eps_c   = 2.2;         
const double Df      = 1.8;         
const double rhoSoot = 1850;        
const double bCoag   = 0.8536;      
 
const double onethird = 1.0/3.0;
const double twothird = 2.0/3.0;
const double root2    = sqrt(2.0);
const double mmin     = 2E-26;      
 
 
enum class nucleationMech { NONE, LL,   LIN, LINA1, PAH,                         size };
enum class growthMech     { NONE, LL,   LIN,        HACA,                        size };
enum class oxidationMech  { NONE, LL,   LEE_NEOH,   NSC_NEOH, HACA, OPTJ, OPTG,  size };
enum class coagulationMech{ NONE, FM,   CONTINUUM,  HM,       FUCHS,             size };
enum class psdMech        { NONE, MONO, LOGN, QMOM, MOMIC,    SECT,              size };
 
 
enum class gasSp{ O2, O, H2, H, OH, H2O, CO, C2H2, C6H6, C, size };
 
const std::map<std::string, gasSp> gasSpMapSE{{"O2",  gasSp::O2},     
                                              {"O" ,  gasSp::O},
                                              {"H2",  gasSp::H2},
                                              {"H",   gasSp::H},
                                              {"OH",  gasSp::OH},
                                              {"H2O", gasSp::H2O},
                                              {"CO",  gasSp::CO},
                                              {"C2H2",gasSp::C2H2},
                                              {"C6H6",gasSp::C6H6},
                                              {"C",   gasSp::C}};
 
const std::map<gasSp, std::string> gasSpMapES{{gasSp::O2,  "O2"},     
                                              {gasSp::O,   "O" },
                                              {gasSp::H2,  "H2"},
                                              {gasSp::H,   "H"},
                                              {gasSp::OH,  "OH"},
                                              {gasSp::H2O, "H2O"},
                                              {gasSp::CO,  "CO"},
                                              {gasSp::C2H2,"C2H2"},
                                              {gasSp::C6H6,"C6H6"},
                                              {gasSp::C,   "C"}};
 
const std::map<int, std::string> gasSpMapIS{{0,  "O2"},               //< map Int to String
                                            {1,   "O" },
                                            {2,  "H2"},
                                            {3,   "H"},
                                            {4,  "OH"},
                                            {5, "H2O"},
                                            {6,  "CO"},
                                            {7,"C2H2"},
                                            {8,"C6H6"},
                                            {9,   "C"}};
 
const std::vector<double> gasSpMW{      
    31.998,    // O2                    ///< same as in cantera Elements.cpp
    15.999,    // O
    2.016,     // H2
    1.008,     // H
    17.007,    // OH
    18.015,    // H2O
    28.010,    // CO
    26.038,    // C2H2
    78.114,    // C6H6
    12.011     // C
};
 
// See Blanquart & Pitsch (2009) "A joint volume-surface-hydrogen
// multi-variate model for soot formation"
 
enum class pahSp{ C10H8, C12H8, C12H10, C14H10, C16H10, C18H10, size };
 
const std::vector<double> pahSpMW = {     
    128.174,   // C10H8
    152.196,   // C12H8
    154.212,   // C12H10
    178.234,   // C14H10
    202.256,   // C16H10
    226.278    // C18H10
};
 
const std::vector<int> pahSpNC = {        
    10,        // C10H8
    12,        // C12H8
    12,        // C12H10
    14,        // C14H10
    16,        // C16H10
    18         // C18H10
};
const std::vector<int> pahSpNH = {        
    8,         // C10H8
    8,         // C12H8
    10,        // C12H10
    10,        // C14H10
    10,        // C16H10
    10         // C18H10
};
 
const std::vector<double> pahSpGamma = {   
    0.00133,   // C10H8,                   ///< gamma_i = CN*mi^4; CN = 1.5E-11 (fit); gamma_C10H8 = 0.004/3
    0.00267,   // C12H8,                   ///< gamma_C12H8 = 0.008/3 (See Blanquart and Pitsch in Bockhorn 2009
    0.0085,    // C12H10,
    0.0150,    // C14H10,
    0.0250,    // C16H10,
    0.0390     // C18H10,
};
 
 
//----------------------
 
struct dimerStruct {
    double mDimer = 0;
    double nDimer = 0;
    double nDotD  = 0;
};
 
//----------------------
 
struct sourceTerms {
    std::vector<double> sootSources;     
    std::vector<double> gasSources;      
    std::vector<double> pahSources;      
 
    sourceTerms(size_t nsoot) : sootSources(std::vector<double>(nsoot, 0.0)), 
                                gasSources( std::vector<double>((size_t)gasSp::size, 0.0)),
                                pahSources( std::vector<double>((size_t)pahSp::size, 0.0)) {}
};
 
}  // namespace soot