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CH4_30SpMix.hpp
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CH4_30SpMix.hpp
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// Copyright (c) "2020, by Centre Européen de Recherche et de Formation Avancée en Calcul Scientifiq
// Developer: Mario Di Renzo
// Affiliation: Centre Européen de Recherche et de Formation Avancée en Calcul Scientifique
// URL: https://cerfacs.fr
// Citation: Di Renzo, M., Lin, F., and Urzay, J. (2020).
// HTR solver: An open-source exascale-oriented task-based
// multi-GPU high-order code for hypersonic aerothermodynamics.
// Computer Physics Communications 255, 107262"
// All rights reserved.
//
// Redistribution and use in source and binary forms, with or without
// modification, are permitted provided that the following conditions are met:
// * Redistributions of source code must retain the above copyright
// notice, this list of conditions and the following disclaimer.
// * Redistributions in binary form must reproduce the above copyright
// notice, this list of conditions and the following disclaimer in the
// documentation and/or other materials provided with the distribution.
//
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS" AND
// ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED
// WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
// DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER BE LIABLE FOR ANY
// DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES
// (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES;
// LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND
// ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT
// (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
// SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
#ifndef __CH4_30SPMIX_HPP__
#define __CH4_30SPMIX_HPP__
// Number of species
#define nSpec 30
// Number of charged species
#define nIons 0
// Number of standard reactions
#define nReac 156
// Number of thirdbody reactions
#define nTBReac 6
// Number of falloff reactions
#define nFOReac 22
// Maximum number of reactants in a reaction
#define MAX_NUM_REACTANTS 3
// Maximum number of products in a reaction
#define MAX_NUM_PRODUCTS 3
// Number of Nasa polynomials
#define N_NASA_POLY 2
// Maximum number of colliders in a reaction
#define MAX_NUM_TB 7
#include "MultiComponent.hpp"
#ifdef __cplusplus
// We cannot expose these methods to Regent
//---------------------------------
// Define Species
//---------------------------------
// H2
#define iH2 0
#define H2 { \
/* Name = */ ("H2"), \
/* W = */ 0.00100784*2, \
/* inx = */ iH2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, -9.501589220E+02, -3.205023310E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, -9.179351730E+02, 6.830102380E-01 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 2.92*ATom, \
/* kbOveps = */ 1.0/38.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.79*ATom*ATom*ATom, \
/* Z298 = */ 280.0 \
} \
}
// H
#define iH 1
#define H { \
/* Name = */ ("H"), \
/* W = */ 0.00100784*1, \
/* inx = */ iH, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, 2.547365990E+04, -4.466829140E-01 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, 2.547365990E+04, -4.466828530E-01 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Atom, \
/* sigma = */ 2.05*ATom, \
/* kbOveps = */ 1.0/145.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 0.0 \
} \
}
// O
#define iO 2
#define O { \
/* Name = */ ("O"), \
/* W = */ 0.0159994*1, \
/* inx = */ iO, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, 2.921757910E+04, 4.784338640E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, 2.912225920E+04, 2.051933460E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Atom, \
/* sigma = */ 2.75*ATom, \
/* kbOveps = */ 1.0/80.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 0.0 \
} \
}
// O2
#define iO2 3
#define O2 { \
/* Name = */ ("O2"), \
/* W = */ 0.0159994*2, \
/* inx = */ iO2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, -1.088457720E+03, 5.453231290E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, -1.063943560E+03, 3.657675730E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.458*ATom, \
/* kbOveps = */ 1.0/107.4, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 1.6*ATom*ATom*ATom, \
/* Z298 = */ 3.8 \
} \
}
// OH
#define iOH 4
#define OH { \
/* Name = */ ("OH"), \
/* W = */ 0.00100784*1+0.0159994*1, \
/* inx = */ iOH, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11, 1.174123760E-14, 3.858657000E+03, 4.476696100E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, 3.615080560E+03, -1.039254580E-01 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 2.75*ATom, \
/* kbOveps = */ 1.0/80.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 0.0 \
} \
}
// H2O
#define iH2O 5
#define H2O { \
/* Name = */ ("H2O"), \
/* W = */ 0.00100784*2+0.0159994*1, \
/* inx = */ iH2O, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, -3.000429710E+04, 4.966770100E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, -3.029372670E+04, -8.490322080E-01 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 2.605*ATom, \
/* kbOveps = */ 1.0/572.4, \
/* mu = */ 1.844*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 4.0 \
} \
}
// HO2
#define iHO2 6
#define HO2 { \
/* Name = */ ("HO2"), \
/* W = */ 0.00100784*1+0.0159994*2, \
/* inx = */ iHO2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10, -1.079085350E-14, 1.118567130E+02, 3.785102150E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08, 9.292251240E-12, 2.948080400E+02, 3.716662450E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.458*ATom, \
/* kbOveps = */ 1.0/107.4, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 1.0 \
} \
}
// H2O2
#define iH2O2 7
#define H2O2 { \
/* Name = */ ("H2O2"), \
/* W = */ 0.00100784*2+0.0159994*2, \
/* inx = */ iH2O2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10, -2.879083050E-14, -1.786178770E+04, 2.916156620E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08, 8.624543630E-12, -1.770258210E+04, 3.435050740E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.458*ATom, \
/* kbOveps = */ 1.0/107.4, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 3.8 \
} \
}
// C
#define iC 8
#define C { \
/* Name = */ ("C"), \
/* W = */ 0.0120107*1, \
/* inx = */ iC, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.492668880E+00, 4.798892840E-05, -7.243350200E-08, 3.742910290E-11, -4.872778930E-15, 8.545129530E+04, 4.801503730E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.554239550E+00, -3.215377240E-04, 7.337922450E-07, -7.322348890E-10, 2.665214460E-13, 8.544388320E+04, 4.531308480E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Atom, \
/* sigma = */ 3.298*ATom, \
/* kbOveps = */ 1.0/71.4, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 0.0 \
} \
}
// CH
#define iCH 9
#define CH { \
/* Name = */ ("CH"), \
/* W = */ 0.0120107*1+0.00100784*1, \
/* inx = */ iCH, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.878464730E+00, 9.709136810E-04, 1.444456550E-07, -1.306878490E-10, 1.760793830E-14, 7.101243640E+04, 5.484979990E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.489816650E+00, 3.238355410E-04, -1.688990650E-06, 3.162173270E-09, -1.406090670E-12, 7.079729340E+04, 2.084011080E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 2.75*ATom, \
/* kbOveps = */ 1.0/80.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 0.0 \
} \
}
// CH2
#define iCH2 10
#define CH2 { \
/* Name = */ ("CH2"), \
/* W = */ 0.0120107*1+0.00100784*2, \
/* inx = */ iCH2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.874101130E+00, 3.656392920E-03, -1.408945970E-06, 2.601795490E-10, -1.877275670E-14, 4.626360400E+04, 6.171193240E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.762678670E+00, 9.688721430E-04, 2.794898410E-06, -3.850911530E-09, 1.687417190E-12, 4.600404010E+04, 1.562531850E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.8*ATom, \
/* kbOveps = */ 1.0/144.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 0.0 \
} \
}
// CH2(S)
#define iCH2_S 11
#define CH2_S { \
/* Name = */ ("CH2(S)"), \
/* W = */ 0.0120107*1+0.00100784*2, \
/* inx = */ iCH2_S, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.292038420E+00, 4.655886370E-03, -2.011919470E-06, 4.179060000E-10, -3.397163650E-14, 5.092599970E+04, 8.626501690E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.198604110E+00, -2.366614190E-03, 8.232962200E-06, -6.688159810E-09, 1.943147370E-12, 5.049681630E+04, -7.691189670E-01 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.8*ATom, \
/* kbOveps = */ 1.0/144.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 0.0 \
} \
}
// CH3
#define iCH3 12
#define CH3 { \
/* Name = */ ("CH3"), \
/* W = */ 0.0120107*1+0.00100784*3, \
/* inx = */ iCH3, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.285717720E+00, 7.239900370E-03, -2.987143480E-06, 5.956846440E-10, -4.671543940E-14, 1.677558430E+04, 8.480071790E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.673590400E+00, 2.010951750E-03, 5.730218560E-06, -6.871174250E-09, 2.543857340E-12, 1.644499880E+04, 1.604564330E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.8*ATom, \
/* kbOveps = */ 1.0/144.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 0.0 \
} \
}
// CH4
#define iCH4 13
#define CH4 { \
/* Name = */ ("CH4"), \
/* W = */ 0.0120107*1+0.00100784*4, \
/* inx = */ iCH4, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 7.485149500E-02, 1.339094670E-02, -5.732858090E-06, 1.222925350E-09, -1.018152300E-13, -9.468344590E+03, 1.843731800E+01 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 5.149876130E+00, -1.367097880E-02, 4.918005990E-05, -4.847430260E-08, 1.666939560E-11, -1.024664760E+04, -4.641303760E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.746*ATom, \
/* kbOveps = */ 1.0/141.4, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 2.6*ATom*ATom*ATom, \
/* Z298 = */ 13.0 \
} \
}
// CO
#define iCO 14
#define CO { \
/* Name = */ ("CO"), \
/* W = */ 0.0120107*1+0.0159994*1, \
/* inx = */ iCO, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.715185610E+00, 2.062527430E-03, -9.988257710E-07, 2.300530080E-10, -2.036477160E-14, -1.415187240E+04, 7.818687720E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.579533470E+00, -6.103536800E-04, 1.016814330E-06, 9.070058840E-10, -9.044244990E-13, -1.434408600E+04, 3.508409280E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.65*ATom, \
/* kbOveps = */ 1.0/98.1, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 1.95*ATom*ATom*ATom, \
/* Z298 = */ 1.8 \
} \
}
// CO2
#define iCO2 15
#define CO2 { \
/* Name = */ ("CO2"), \
/* W = */ 0.0120107*1+0.0159994*2, \
/* inx = */ iCO2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.857460290E+00, 4.414370260E-03, -2.214814040E-06, 5.234901880E-10, -4.720841640E-14, -4.875916600E+04, 2.271638060E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.356773520E+00, 8.984596770E-03, -7.123562690E-06, 2.459190220E-09, -1.436995480E-13, -4.837196970E+04, 9.901052220E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.763*ATom, \
/* kbOveps = */ 1.0/244.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 2.65*ATom*ATom*ATom, \
/* Z298 = */ 2.1 \
} \
}
// HCO
#define iHCO 16
#define HCO { \
/* Name = */ ("HCO"), \
/* W = */ 0.0120107*1+0.00100784*1+0.0159994*1, \
/* inx = */ iHCO, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.772174380E+00, 4.956955260E-03, -2.484456130E-06, 5.891617780E-10, -5.335087110E-14, 4.011918150E+03, 9.798344920E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.221185840E+00, -3.243925320E-03, 1.377994460E-05, -1.331440930E-08, 4.337688650E-12, 3.839564960E+03, 3.394372430E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.59*ATom, \
/* kbOveps = */ 1.0/498.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 0.0 \
} \
}
// CH2O
#define iCH2O 17
#define CH2O { \
/* Name = */ ("CH2O"), \
/* W = */ 0.0120107*1+0.00100784*2+0.0159994*1, \
/* inx = */ iCH2O, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 1.760690080E+00, 9.200000820E-03, -4.422588130E-06, 1.006412120E-09, -8.838556400E-14, -1.399583230E+04, 1.365632300E+01 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.793723150E+00, -9.908333690E-03, 3.732200080E-05, -3.792852610E-08, 1.317726520E-11, -1.430895670E+04, 6.028129000E-01 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.59*ATom, \
/* kbOveps = */ 1.0/498.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 2.0 \
} \
}
// CH2OH
#define iCH2OH 18
#define CH2OH { \
/* Name = */ ("CH2OH"), \
/* W = */ 0.0120107*1+0.00100784*3+0.0159994*1, \
/* inx = */ iCH2OH, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.692665690E+00, 8.645767970E-03, -3.751011200E-06, 7.872346360E-10, -6.485542010E-14, -3.242506270E+03, 5.810432150E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.863889180E+00, 5.596723040E-03, 5.932717910E-06, -1.045320120E-08, 4.369672780E-12, -3.193913670E+03, 5.473022430E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.69*ATom, \
/* kbOveps = */ 1.0/417.0, \
/* mu = */ 1.7*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 2.0 \
} \
}
// CH3O
#define iCH3O 19
#define CH3O { \
/* Name = */ ("CH3O"), \
/* W = */ 0.0120107*1+0.00100784*3+0.0159994*1, \
/* inx = */ iCH3O, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 3000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.770799000E+00, 7.871497000E-03, -2.656384000E-06, 3.944431000E-10, -2.112616000E-14, 1.278325200E+02, 2.929575000E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.106204000E+00, 7.216595000E-03, 5.338472000E-06, -7.377636000E-09, 2.075610000E-12, 9.786011000E+02, 1.315217700E+01 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.69*ATom, \
/* kbOveps = */ 1.0/417.0, \
/* mu = */ 1.7*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 2.0 \
} \
}
// CH3OH
#define iCH3OH 20
#define CH3OH { \
/* Name = */ ("CH3OH"), \
/* W = */ 0.0120107*1+0.00100784*4+0.0159994*1, \
/* inx = */ iCH3OH, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 1.789707910E+00, 1.409382920E-02, -6.365008350E-06, 1.381710850E-09, -1.170602200E-13, -2.537487470E+04, 1.450236230E+01 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 5.715395820E+00, -1.523091290E-02, 6.524411550E-05, -7.108068890E-08, 2.613526980E-11, -2.564276560E+04, -1.504098230E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.626*ATom, \
/* kbOveps = */ 1.0/481.8, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 1.0 \
} \
}
// C2H2
#define iC2H2 21
#define C2H2 { \
/* Name = */ ("C2H2"), \
/* W = */ 0.0120107*2+0.00100784*2, \
/* inx = */ iC2H2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 4.147569640E+00, 5.961666640E-03, -2.372948520E-06, 4.674121710E-10, -3.612352130E-14, 2.593599920E+04, -1.230281210E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 8.086810940E-01, 2.336156290E-02, -3.551718150E-05, 2.801524370E-08, -8.500729740E-12, 2.642898070E+04, 1.393970510E+01 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 4.1*ATom, \
/* kbOveps = */ 1.0/209.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 2.5 \
} \
}
// C2H3
#define iC2H3 22
#define C2H3 { \
/* Name = */ ("C2H3"), \
/* W = */ 0.0120107*2+0.00100784*3, \
/* inx = */ iC2H3, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.016724000E+00, 1.033022920E-02, -4.680823490E-06, 1.017632880E-09, -8.626070410E-14, 3.461287390E+04, 7.787323780E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.212466450E+00, 1.514791620E-03, 2.592094120E-05, -3.576578470E-08, 1.471508730E-11, 3.485984680E+04, 8.510540250E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 4.1*ATom, \
/* kbOveps = */ 1.0/209.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 1.0 \
} \
}
// C2H4
#define iC2H4 23
#define C2H4 { \
/* Name = */ ("C2H4"), \
/* W = */ 0.0120107*2+0.00100784*4, \
/* inx = */ iC2H4, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.036111160E+00, 1.464541510E-02, -6.710779150E-06, 1.472229230E-09, -1.257060610E-13, 4.939886140E+03, 1.030536930E+01 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.959201480E+00, -7.570522470E-03, 5.709902920E-05, -6.915887530E-08, 2.698843730E-11, 5.089775930E+03, 4.097330960E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.971*ATom, \
/* kbOveps = */ 1.0/280.8, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 1.5 \
} \
}
// C2H5
#define iC2H5 24
#define C2H5 { \
/* Name = */ ("C2H5"), \
/* W = */ 0.0120107*2+0.00100784*5, \
/* inx = */ iC2H5, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 1.954656420E+00, 1.739727220E-02, -7.982066680E-06, 1.752176890E-09, -1.496415760E-13, 1.285752000E+04, 1.346243430E+01 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.306465680E+00, -4.186588920E-03, 4.971428070E-05, -5.991266060E-08, 2.305090040E-11, 1.284162650E+04, 4.707209240E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 4.302*ATom, \
/* kbOveps = */ 1.0/252.3, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 1.5 \
} \
}
// C2H6
#define iC2H6 25
#define C2H6 { \
/* Name = */ ("C2H6"), \
/* W = */ 0.0120107*2+0.00100784*6, \
/* inx = */ iC2H6, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 1.071881500E+00, 2.168526770E-02, -1.002560670E-05, 2.214120010E-09, -1.900028900E-13, -1.142639320E+04, 1.511561070E+01 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.291424920E+00, -5.501542700E-03, 5.994382880E-05, -7.084662850E-08, 2.686857710E-11, -1.152220550E+04, 2.666823160E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 4.302*ATom, \
/* kbOveps = */ 1.0/252.3, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 1.5 \
} \
}
// HCCO
#define iHCCO 26
#define HCCO { \
/* Name = */ ("HCCO"), \
/* W = */ 0.0120107*2+0.00100784*1+0.0159994*1, \
/* inx = */ iHCCO, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 4000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 4000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 5.628205800E+00, 4.085340100E-03, -1.593454700E-06, 2.862605200E-10, -1.940783200E-14, 1.932721500E+04, -3.930259500E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.251721400E+00, 1.765502100E-02, -2.372910100E-05, 1.727575900E-08, -5.066481100E-12, 2.005944900E+04, 1.249041700E+01 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 2.5*ATom, \
/* kbOveps = */ 1.0/150.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 1.0 \
} \
}
// CH2CO
#define iCH2CO 27
#define CH2CO { \
/* Name = */ ("CH2CO"), \
/* W = */ 0.0120107*2+0.00100784*2+0.0159994*1, \
/* inx = */ iCH2CO, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 3500.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 4.511297320E+00, 9.003597450E-03, -4.169396350E-06, 9.233458820E-10, -7.948382010E-14, -7.551053110E+03, 6.322472050E-01 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.135836300E+00, 1.811887210E-02, -1.739474740E-05, 9.343975680E-09, -2.014576150E-12, -7.042918040E+03, 1.221564800E+01 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.97*ATom, \
/* kbOveps = */ 1.0/436.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 2.0 \
} \
}
// CH2CHO
#define iCH2CHO 28
#define CH2CHO { \
/* Name = */ ("CH2CHO"), \
/* W = */ 0.0120107*2+0.00100784*3+0.0159994*1, \
/* inx = */ iCH2CHO, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 5000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 5000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 5.975670000E+00, 8.130591000E-03, -2.743624000E-06, 4.070304000E-10, -2.176017000E-14, 4.903218000E+02, -5.045251000E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.409062000E+00, 1.073857400E-02, 1.891492000E-06, -7.158583000E-09, 2.867385000E-12, 1.521476600E+03, 9.558290000E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.97*ATom, \
/* kbOveps = */ 1.0/436.0, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 0.0*ATom*ATom*ATom, \
/* Z298 = */ 2.0 \
} \
}
// N2
#define iN2 29
#define N2 { \
/* Name = */ ("N2"), \
/* W = */ 0.0140067*2, \
/* inx = */ iN2, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1000.0, \
/* TSwitch2 = */ 5000.0, \
/* TMin = */ 300.0, \
/* TMax = */ 5000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, -9.227977000E+02, 5.980528000E+00 }, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, -1.020899900E+03, 3.950372000E+00 }, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.621*ATom, \
/* kbOveps = */ 1.0/97.53, \
/* mu = */ 0.0*DToCm, \
/* alpha = */ 1.76*ATom*ATom*ATom, \
/* Z298 = */ 4.0 \
} \
}
//---------------------------------
// Define Reactions
//---------------------------------
// R 1: 2 O <=> O2
#define R1 { \
/* ArrCoeff = */ { \
/* A = */ 1.200000000e+05, \
/* n = */ -1.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 1, \
/* Npducts = */ 1, \
/* Nthirdb = */ 6, \
/* educts = */ { \
{ /* ind = */ iO , /* nu = */ 2 }, \
{ /* ind = */ 0 , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iO2 , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iC2H6, /* eff = */ 3.0 }, \
{ /* ind = */ iCH4, /* eff = */ 2.0 }, \
{ /* ind = */ iCO , /* eff = */ 1.75 }, \
{ /* ind = */ iCO2, /* eff = */ 3.6 }, \
{ /* ind = */ iH2 , /* eff = */ 2.4 }, \
{ /* ind = */ iH2O, /* eff = */ 15.4 }, \
{ /* ind = */ 0 , /* eff = */ 1 } \
} \
}
// R 2: O + H <=> OH
#define R2 { \
/* ArrCoeff = */ { \
/* A = */ 5.000000000e+05, \
/* n = */ -1.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 1, \
/* Nthirdb = */ 6, \
/* educts = */ { \
{ /* ind = */ iO , /* nu = */ 1 }, \
{ /* ind = */ iH , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iOH , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iC2H6, /* eff = */ 3.0 }, \
{ /* ind = */ iCH4, /* eff = */ 2.0 }, \
{ /* ind = */ iCO , /* eff = */ 1.5 }, \
{ /* ind = */ iCO2, /* eff = */ 2.0 }, \
{ /* ind = */ iH2 , /* eff = */ 2.0 }, \
{ /* ind = */ iH2O, /* eff = */ 6.0 }, \
{ /* ind = */ 0 , /* eff = */ 1 } \
} \
}
// R 3: O + H2 <=> H + OH
#define R3 { \
/* ArrCoeff = */ { \
/* A = */ 3.870000000e-02, \
/* n = */ 2.700000000e+00, \
/* EovR = */ 3.150155347e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iO , /* nu = */ 1 }, \
{ /* ind = */ iH2 , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH , /* nu = */ 1 }, \
{ /* ind = */ iOH , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 4: O + HO2 <=> OH + O2
#define R4 { \
/* ArrCoeff = */ { \
/* A = */ 2.000000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iO , /* nu = */ 1 }, \
{ /* ind = */ iHO2, /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iOH , /* nu = */ 1 }, \
{ /* ind = */ iO2 , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 5: O + H2O2 <=> OH + HO2
#define R5 { \
/* ArrCoeff = */ { \
/* A = */ 9.630000000e+00, \
/* n = */ 2.000000000e+00, \
/* EovR = */ 2.012878816e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iO , /* nu = */ 1 }, \
{ /* ind = */ iH2O2, /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iOH , /* nu = */ 1 }, \
{ /* ind = */ iHO2, /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 6: O + CH <=> H + CO
#define R6 { \
/* ArrCoeff = */ { \
/* A = */ 5.700000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iO , /* nu = */ 1 }, \
{ /* ind = */ iCH , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH , /* nu = */ 1 }, \
{ /* ind = */ iCO , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 7: O + CH2 <=> H + HCO
#define R7 { \
/* ArrCoeff = */ { \
/* A = */ 8.000000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iO , /* nu = */ 1 }, \
{ /* ind = */ iCH2, /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH , /* nu = */ 1 }, \
{ /* ind = */ iHCO, /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 8: O + CH2(S) <=> H2 + CO
#define R8 { \
/* ArrCoeff = */ { \
/* A = */ 1.500000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iO , /* nu = */ 1 }, \
{ /* ind = */ iCH2_S, /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2 , /* nu = */ 1 }, \
{ /* ind = */ iCO , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 9: O + CH2(S) <=> H + HCO
#define R9 { \
/* ArrCoeff = */ { \
/* A = */ 1.500000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iO , /* nu = */ 1 }, \
{ /* ind = */ iCH2_S, /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH , /* nu = */ 1 }, \
{ /* ind = */ iHCO, /* nu = */ 1 }, \