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CH4_26SpIonsMix.hpp
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// Copyright (c) "2021, by Centre Européen de Recherche et de Formation Avancée en Calcul Scientifique
// 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_26SPIONSMIX_HPP__
#define __CH4_26SPIONSMIX_HPP__
// Number of species
#define nSpec 26
// Number of charged species
#define nIons 4
// Number of standard reactions
#define nReac 120
// Number of thirdbody reactions
#define nTBReac 5
// Number of falloff reactions
#define nFOReac 9
// Maximum number of reactants in a reaction
#define MAX_NUM_REACTANTS 3
// Maximum number of products in a reaction
#define MAX_NUM_PRODUCTS 3
// Maximum number of colliders in a reaction
#define MAX_NUM_TB 7
// Number of Nasa polynomials
#define N_NASA_POLY 2
// Switch to mass action kinetics
#undef FWD_ORDERS
// Specify electron mobility
#define eMob 0.2 // [m^2 / (V s)]
#include "MultiComponent.hpp"
#ifdef __cplusplus
// We cannot expose these methods to Regent
//---------------------------------
// Define Species
//---------------------------------
// N2
#define iN2 0
#define N2 { \
/* Name = */ ("N2"), \
/* W = */ 0.014007*2.0, \
/* inx = */ iN2, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1050.0, \
/* TSwitch2 = */ 1050.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.811660730E+00, 1.670673530E-03,-6.799974280E-07, 1.328813790E-10,-1.027674420E-14,-8.698115790E+02, 6.648380500E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.731006820E+00,-1.831597300E-03, 4.323246620E-06,-3.043781510E-09, 7.460715620E-13,-1.062874260E+03, 2.168211980E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.621e-10, \
/* kbOveps = */ 0.010253255408592227, \
/* mu = */ 0.0, \
/* alpha = */ 1.76e-30, \
/* Z298 = */ 4.0, \
}, \
}
// H2
#define iH2 1
#define H2 { \
/* Name = */ ("H2"), \
/* W = */ 0.001008*2.0, \
/* inx = */ iH2, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 700.0, \
/* TSwitch2 = */ 700.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.781998810E+00,-1.018732590E-03, 1.242262330E-06,-4.190118980E-10, 4.755437930E-14,-1.102830230E+03,-5.605259100E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.642044380E+00, 5.495292740E-03,-1.271636340E-05, 1.287491730E-08,-4.700277490E-12,-9.432366140E+02,-5.122311020E-01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 2.92e-10, \
/* kbOveps = */ 0.026315789473684213, \
/* mu = */ 0.0, \
/* alpha = */ 7.900000000000001e-31, \
/* Z298 = */ 280.0, \
}, \
}
// H
#define iH 2
#define H { \
/* Name = */ ("H"), \
/* W = */ 0.001008*1.0, \
/* inx = */ iH, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 860.0, \
/* TSwitch2 = */ 860.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.500314930E+00,-7.734068280E-07, 6.393453460E-10,-2.125517910E-13, 2.444791910E-17, 2.547364740E+04,-4.483572280E-01}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.499505440E+00, 2.991640460E-06,-5.927597590E-09, 4.878101650E-12,-1.455393200E-15, 2.547378660E+04,-4.445740180E-01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Atom, \
/* sigma = */ 2.05e-10, \
/* kbOveps = */ 0.006896551724137932, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// O2
#define iO2 3
#define O2 { \
/* Name = */ ("O2"), \
/* W = */ 0.015999*2.0, \
/* inx = */ iO2, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 700.0, \
/* TSwitch2 = */ 700.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.820124080E+00, 2.482113570E-03,-1.512020940E-06, 4.485562010E-10,-4.873056680E-14,-9.313501480E+02, 7.949145520E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.744039210E+00,-2.797401470E-03, 9.801225580E-06,-1.032596430E-08, 3.799312470E-12,-1.060698270E+03, 3.821326460E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.4580000000000004e-10, \
/* kbOveps = */ 0.009310986964618248, \
/* mu = */ 0.0, \
/* alpha = */ 1.6e-30, \
/* Z298 = */ 3.8, \
}, \
}
// O
#define iO 4
#define O { \
/* Name = */ ("O"), \
/* W = */ 0.015999*1.0, \
/* inx = */ iO, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 720.0, \
/* TSwitch2 = */ 720.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.625491430E+00,-2.089596440E-04, 1.339185460E-07,-3.858758960E-11, 4.389186890E-15, 2.920615190E+04, 4.483585190E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.147992010E+00,-3.111740650E-03, 6.181378970E-06,-5.638087980E-09, 1.948660160E-12, 2.913091180E+04, 2.134465490E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Atom, \
/* sigma = */ 2.7500000000000003e-10, \
/* kbOveps = */ 0.0125, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// H2O
#define iH2O 5
#define H2O { \
/* Name = */ ("H2O"), \
/* W = */ 0.001008*2.0+0.015999*1.0, \
/* inx = */ iH2O, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1420.0, \
/* TSwitch2 = */ 1420.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.667770750E+00, 3.057688490E-03,-9.004424110E-07, 1.433615520E-10,-1.008578170E-14,-2.988756450E+04, 6.911911310E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.060611720E+00,-8.658071890E-04, 3.244095280E-06,-1.802430790E-09, 3.324832930E-13,-3.028313140E+04,-2.961504810E-01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 2.6050000000000003e-10, \
/* kbOveps = */ 0.0017470300489168416, \
/* mu = */ 6.150921915453923e-30, \
/* alpha = */ 0.0, \
/* Z298 = */ 4.0, \
}, \
}
// OH
#define iOH 6
#define OH { \
/* Name = */ ("OH"), \
/* W = */ 0.001008*1.0+0.015999*1.0, \
/* inx = */ iOH, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1700.0, \
/* TSwitch2 = */ 1700.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.498673690E+00, 1.666352790E-03,-6.282515160E-07, 1.283468060E-10,-1.057358940E-14, 3.881107160E+03, 7.782188620E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.913546310E+00,-1.662759260E-03, 2.309200290E-06,-1.023595080E-09, 1.588296290E-13, 3.400050470E+03, 2.054747190E-01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 2.7500000000000003e-10, \
/* kbOveps = */ 0.0125, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// H2O2
#define iH2O2 7
#define H2O2 { \
/* Name = */ ("H2O2"), \
/* W = */ 0.001008*2.0+0.015999*2.0, \
/* inx = */ iH2O2, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1800.0, \
/* TSwitch2 = */ 1800.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 4.768696390E+00, 3.892378480E-03,-1.213823490E-06, 1.926152850E-10,-1.225819900E-14,-1.809002200E+04,-5.118117770E-01}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.347742240E+00, 7.050054370E-03,-3.845220060E-06, 1.167206610E-09,-1.476181050E-13,-1.757847850E+04, 7.178688510E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.4580000000000004e-10, \
/* kbOveps = */ 0.009310986964618248, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 3.8, \
}, \
}
// HO2
#define iHO2 8
#define HO2 { \
/* Name = */ ("HO2"), \
/* W = */ 0.001008*1.0+0.015999*2.0, \
/* inx = */ iHO2, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 700.0, \
/* TSwitch2 = */ 700.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 3.023918890E+00, 4.463909070E-03,-2.231464920E-06, 6.127107990E-10,-6.642662370E-14, 3.993416090E+02, 9.106999730E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.619942990E+00, 1.058057050E-03, 5.066789410E-06,-6.338007620E-09, 2.415972810E-12, 3.158982340E+02, 6.444114820E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.4580000000000004e-10, \
/* kbOveps = */ 0.009310986964618248, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 1.0, \
}, \
}
// CO
#define iCO 9
#define CO { \
/* Name = */ ("CO"), \
/* W = */ 0.012010999999999999*1.0+0.015999*1.0, \
/* inx = */ iCO, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 960.0, \
/* TSwitch2 = */ 960.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.792553810E+00, 1.874868860E-03,-8.597119260E-07, 1.912000700E-10,-1.678552860E-14,-1.417233350E+04, 7.414435600E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.757238910E+00,-2.144652410E-03, 5.420790050E-06,-4.170259630E-09, 1.119011270E-12,-1.435755300E+04, 2.799767990E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.65e-10, \
/* kbOveps = */ 0.010193679918450561, \
/* mu = */ 0.0, \
/* alpha = */ 1.95e-30, \
/* Z298 = */ 1.8, \
}, \
}
// CO2
#define iCO2 10
#define CO2 { \
/* Name = */ ("CO2"), \
/* W = */ 0.012010999999999999*1.0+0.015999*2.0, \
/* inx = */ iCO2, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1450.0, \
/* TSwitch2 = */ 1450.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 4.708764680E+00, 2.629147040E-03,-9.306064620E-07, 1.438929200E-10,-7.625814140E-15,-4.905626390E+04,-2.349764520E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.316843470E+00, 9.227550360E-03,-7.756540930E-06, 3.282253600E-09,-5.487224820E-13,-4.836260670E+04, 1.007862340E+01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.763e-10, \
/* kbOveps = */ 0.004098360655737705, \
/* mu = */ 0.0, \
/* alpha = */ 2.6500000000000002e-30, \
/* Z298 = */ 2.1, \
}, \
}
// CH4
#define iCH4 11
#define CH4 { \
/* Name = */ ("CH4"), \
/* W = */ 0.012010999999999999*1.0+0.001008*4.0, \
/* inx = */ iCH4, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 700.0, \
/* TSwitch2 = */ 700.0, \
/* TMin = */ 300.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 5.053464050E-01, 1.236978450E-02,-4.998079220E-06, 1.043927650E-09,-8.628974160E-14,-9.589825010E+03, 1.617527750E+01}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 5.239673350E+00,-1.468351230E-02, 5.297327110E-05,-5.416688220E-08, 1.963185660E-11,-1.025263080E+04,-4.976497480E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.7460000000000003e-10, \
/* kbOveps = */ 0.007072135785007073, \
/* mu = */ 0.0, \
/* alpha = */ 2.6000000000000002e-30, \
/* Z298 = */ 13.0, \
}, \
}
// CH3
#define iCH3 12
#define CH3 { \
/* Name = */ ("CH3"), \
/* W = */ 0.012010999999999999*1.0+0.001008*3.0, \
/* inx = */ iCH3, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1060.0, \
/* TSwitch2 = */ 1060.0, \
/* TMin = */ 300.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.788051040E+00, 6.152334770E-03,-2.211793490E-06, 3.744026480E-10,-2.481513490E-14, 1.658628290E+04, 5.778998180E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.478293100E+00, 3.547647730E-03, 1.474084400E-06,-1.943759550E-09, 5.219212320E-13, 1.643995160E+04, 2.408759560E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.8e-10, \
/* kbOveps = */ 0.006944444444444444, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// CH2
#define iCH2 13
#define CH2 { \
/* Name = */ ("CH2"), \
/* W = */ 0.012010999999999999*1.0+0.001008*2.0, \
/* inx = */ iCH2, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1800.0, \
/* TSwitch2 = */ 1800.0, \
/* TMin = */ 300.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.812729720E+00, 3.554313880E-03,-1.287685230E-06, 2.212737440E-10,-1.487381470E-14, 4.620734920E+04, 6.642846520E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.764894600E+00, 1.438391910E-03, 4.755830770E-07,-4.317885910E-10, 7.582928740E-14, 4.586456990E+04, 1.489531530E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.8e-10, \
/* kbOveps = */ 0.006944444444444444, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// CH2(S)
#define iCH2_S 14
#define CH2_S { \
/* Name = */ ("CH2(S)"), \
/* W = */ 0.012010999999999999*1.0+0.001008*2.0, \
/* inx = */ iCH2_S, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 970.0, \
/* TSwitch2 = */ 970.0, \
/* TMin = */ 300.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.759342990E+00, 3.654683070E-03,-1.355899140E-06, 2.749804110E-10,-2.367954720E-14, 5.064290790E+04, 6.116463830E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.181854340E+00,-2.211343140E-03, 7.715275410E-06,-5.959503810E-09, 1.583146280E-12, 5.036694070E+04,-7.030026020E-01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.8e-10, \
/* kbOveps = */ 0.006944444444444444, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// C
#define iC 15
#define C { \
/* Name = */ ("C"), \
/* W = */ 0.012010999999999999*1.0, \
/* inx = */ iC, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 700.0, \
/* TSwitch2 = */ 700.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.494725310E+00, 3.928394760E-05,-6.700149800E-08, 3.718186940E-11,-5.073068850E-15, 8.545044220E+04, 4.793142540E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.544951920E+00,-2.477252810E-04, 5.480182770E-07,-5.485512500E-10, 2.041173310E-13, 8.544341050E+04, 4.568742730E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Atom, \
/* sigma = */ 3.2980000000000004e-10, \
/* kbOveps = */ 0.014005602240896357, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// CH
#define iCH 16
#define CH { \
/* Name = */ ("CH"), \
/* W = */ 0.012010999999999999*1.0+0.001008*1.0, \
/* inx = */ iCH, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1590.0, \
/* TSwitch2 = */ 1590.0, \
/* TMin = */ 300.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.279901280E+00, 2.169852380E-03,-7.076378850E-07, 1.239734940E-10,-9.563485150E-15, 7.110594120E+04, 8.773260610E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.772643320E+00,-1.585473500E-03, 2.835122380E-06,-1.361460580E-09, 2.239953320E-13, 7.063124920E+04, 8.794079040E-01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 2.7500000000000003e-10, \
/* kbOveps = */ 0.0125, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// CH3OH
#define iCH3OH 17
#define CH3OH { \
/* Name = */ ("CH3OH"), \
/* W = */ 0.012010999999999999*1.0+0.001008*4.0+0.015999*1.0, \
/* inx = */ iCH3OH, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1800.0, \
/* TSwitch2 = */ 1800.0, \
/* TMin = */ 300.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.717015300E+00, 1.215383530E-02,-5.021070310E-06, 1.010680700E-09,-8.184608230E-14,-2.576934090E+04, 9.474205400E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 8.473304790E-01, 1.630869040E-02,-8.483449610E-06, 2.293043410E-09,-2.599520130E-13,-2.509625440E+04, 1.959332970E+01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.626e-10, \
/* kbOveps = */ 0.0020755500207555, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 1.0, \
}, \
}
// CH3O
#define iCH3O 18
#define CH3O { \
/* Name = */ ("CH3O"), \
/* W = */ 0.012010999999999999*1.0+0.001008*3.0+0.015999*1.0, \
/* inx = */ iCH3O, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1740.0, \
/* TSwitch2 = */ 1740.0, \
/* TMin = */ 300.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 5.722380620E+00, 5.902276370E-03,-1.803407200E-06, 2.133350090E-10,-5.618164090E-15,-7.862522250E+01,-7.491736770E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 8.896609850E-01, 1.701197670E-02,-1.138073510E-05, 3.882809280E-09,-5.328414790E-13, 1.603161210E+03, 1.850011340E+01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.69e-10, \
/* kbOveps = */ 0.002398081534772182, \
/* mu = */ 5.670589618368584e-30, \
/* alpha = */ 0.0, \
/* Z298 = */ 2.0, \
}, \
}
// CH2OH
#define iCH2OH 19
#define CH2OH { \
/* Name = */ ("CH2OH"), \
/* W = */ 0.012010999999999999*1.0+0.001008*3.0+0.015999*1.0, \
/* inx = */ iCH2OH, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 1360.0, \
/* TSwitch2 = */ 1360.0, \
/* TMin = */ 300.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 5.045349500E+00, 6.027270590E-03,-2.113868210E-06, 3.360859050E-10,-2.009874820E-14,-4.035841430E+03,-1.575240730E+00}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.348215790E+00, 1.396001680E-02,-1.086322060E-05, 4.624984160E-09,-8.084991620E-13,-3.302221060E+03, 1.226619770E+01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.69e-10, \
/* kbOveps = */ 0.002398081534772182, \
/* mu = */ 5.670589618368584e-30, \
/* alpha = */ 0.0, \
/* Z298 = */ 2.0, \
}, \
}
// CH2O
#define iCH2O 20
#define CH2O { \
/* Name = */ ("CH2O"), \
/* W = */ 0.012010999999999999*1.0+0.001008*2.0+0.015999*1.0, \
/* inx = */ iCH2O, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 700.0, \
/* TSwitch2 = */ 700.0, \
/* TMin = */ 300.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 1.333356520E+00, 1.009051830E-02,-5.129525620E-06, 1.254252070E-09,-1.196391090E-13,-1.390801700E+04, 1.599161440E+01}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.326212960E+00,-7.011518530E-03, 3.151769610E-05,-3.364786380E-08, 1.234540230E-11,-1.432701690E+04, 2.620289020E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.59e-10, \
/* kbOveps = */ 0.002008032128514056, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 2.0, \
}, \
}
// HCO
#define iHCO 21
#define HCO { \
/* Name = */ ("HCO"), \
/* W = */ 0.012010999999999999*1.0+0.001008*1.0+0.015999*1.0, \
/* inx = */ iHCO, \
/* isElectron = */ false, \
/* nCrg = */ 0, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 770.0, \
/* TSwitch2 = */ 770.0, \
/* TMin = */ 200.0, \
/* TMax = */ 3500.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.600493180E+00, 5.292782580E-03,-2.691842110E-06, 7.213577980E-10,-7.435214090E-14, 4.057253300E+03, 1.074509330E+01}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 4.034839790E+00,-2.158368640E-03, 1.182338750E-05,-1.184594060E-08, 4.005939540E-12, 3.836363920E+03, 4.200087700E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.59e-10, \
/* kbOveps = */ 0.002008032128514056, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 0.0, \
}, \
}
// CHO+
#define iCHOP 22
#define CHOP { \
/* Name = */ ("CHO+"), \
/* W = */ 0.012010999999999999*1.0+5.485799088728284e-07*-1.0+0.001008*1.0+0.015999*1.0, \
/* inx = */ iCHOP, \
/* isElectron = */ false, \
/* nCrg = */ 1, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 3654.18, \
/* TSwitch2 = */ 3654.18, \
/* TMin = */ 298.15, \
/* TMax = */ 20000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 6.915726500E+00, 1.663110700E-04,-1.847634300E-08, 9.085642900E-13,-1.645444100E-17, 9.612933300E+04,-1.808951000E+01}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.876276800E+00, 4.948602000E-03,-2.308530600E-06, 5.112175200E-10,-4.352063100E-14, 9.913002200E+04, 6.502026600E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 2.7500000000000003e-10, \
/* kbOveps = */ 0.0125, \
/* mu = */ 0.0, \
/* alpha = */ 1.341e-30, \
/* Z298 = */ 0.0, \
}, \
}
// H3O+
#define iH3OP 23
#define H3OP { \
/* Name = */ ("H3O+"), \
/* W = */ 5.485799088728284e-07*-1.0+0.001008*3.0+0.015999*1.0, \
/* inx = */ iH3OP, \
/* isElectron = */ false, \
/* nCrg = */ 1, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 5430.9, \
/* TSwitch2 = */ 5430.9, \
/* TMin = */ 298.15, \
/* TMax = */ 20000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 8.950880300E+00, 2.528166800E-04,-2.459439700E-08, 1.087831800E-12,-1.809083700E-17, 6.448074900E+04,-3.387331900E+01}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.688523200E+00, 5.445365400E-03,-1.705556600E-06, 2.483329300E-10,-1.376944000E-14, 7.089026800E+04, 6.360821700E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_NonLinear, \
/* sigma = */ 3.15e-10, \
/* kbOveps = */ 0.009416195856873822, \
/* mu = */ 0.0, \
/* alpha = */ 9.640000000000001e-31, \
/* Z298 = */ 10.0, \
}, \
}
// O2-
#define iO2M 24
#define O2M { \
/* Name = */ ("O2-"), \
/* W = */ 5.485799088728284e-07*1.0+0.015999*2.0, \
/* inx = */ iO2M, \
/* isElectron = */ false, \
/* nCrg = */ -1, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 2008.71, \
/* TSwitch2 = */ 2008.71, \
/* TMin = */ 298.15, \
/* TMax = */ 6000.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 4.259286700E+00, 2.246807200E-04,-5.139795500E-08, 7.354597800E-12,-3.855865200E-16,-7.242625200E+03, 4.759969700E-01}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 3.102171800E+00, 2.798087500E-03,-2.265112600E-06, 8.691651700E-10,-1.272188400E-13,-6.807479300E+03, 6.760902000E+00}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Linear, \
/* sigma = */ 3.3300000000000004e-10, \
/* kbOveps = */ 0.007326007326007326, \
/* mu = */ 0.0, \
/* alpha = */ 1.581e-30, \
/* Z298 = */ 3.8, \
}, \
}
// E
#define iE 25
#define E { \
/* Name = */ ("E"), \
/* W = */ 5.485799088728284e-07*1.0, \
/* inx = */ iE, \
/* isElectron = */ true, \
/* nCrg = */ -1, \
/* cpCoeff = */ { \
/* TSwitch1 = */ 27300.0, \
/* TSwitch2 = */ 27300.0, \
/* TMin = */ 200.0, \
/* TMax = */ 30100.0, \
/* cpM = */ { 0.000000000E+00, 0.000000000E+00, 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,-7.453750000E+02,-1.173397500E+01}, \
/* cpL = */ { 0.000000000E+00, 0.000000000E+00, 2.500000000E+00,-8.150260800E-18, 1.302986700E-21,-7.264833300E-26, 1.306624700E-30,-7.453750000E+02,-1.173397500E+01}, \
}, \
/* DiffCoeff = */ { \
/* Geom = */ SpeciesGeom_Atom, \
/* sigma = */ 4.2500000000000003e-08, \
/* kbOveps = */ 0.001176470588235294, \
/* mu = */ 0.0, \
/* alpha = */ 0.0, \
/* Z298 = */ 1.0, \
}, \
}
//---------------------------------
// Define Reactions
//---------------------------------
// R 0: H2 + O <=> H + OH
#define R0 { \
/* ArrCoeff = */ { \
/* A = */ 5.080000000e-02, \
/* n = */ 2.670000000e+00, \
/* EovR = */ 3.166257305e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH2 , /* nu = */ 1.0 }, \
{ /* ind = */ iO , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 1: H2 + OH <=> H + H2O
#define R1 { \
/* ArrCoeff = */ { \
/* A = */ 4.380000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 3.517504539e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH2 , /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iH2O, /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 2: H + O2 <=> O + OH
#define R2 { \
/* ArrCoeff = */ { \
/* A = */ 1.140000000e+08, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 7.692213789e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iO2 , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iO , /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 3: H + OH + M <=> H2O + M
#define R3 { \
/* ArrCoeff = */ { \
/* A = */ 3.500000000e+10, \
/* n = */ -2.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 1, \
/* Nthirdb = */ 3, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2O, /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iCH4, /* eff = */ 2.0 }, \
{ /* ind = */ iH2 , /* eff = */ 0.73 }, \
{ /* ind = */ iH2O, /* eff = */ 3.65 }, \
{ /* ind = */ 0 , /* eff = */ 1 }, \
{ /* ind = */ 0 , /* eff = */ 1 }, \
{ /* ind = */ 0 , /* eff = */ 1 }, \
{ /* ind = */ 0 , /* eff = */ 1 } \
} \
}
// R 4: H2O + O <=> 2 OH
#define R4 { \
/* ArrCoeff = */ { \
/* A = */ 6.700000000e+01, \
/* n = */ 1.704000000e+00, \
/* EovR = */ 7.541650505e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 1, \
/* educts = */ { \
{ /* ind = */ iH2O, /* nu = */ 1.0 }, \
{ /* ind = */ iO , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iOH , /* nu = */ 2.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 5: H + O + M <=> OH + M
#define R5 { \
/* ArrCoeff = */ { \
/* A = */ 4.714000000e+06, \
/* n = */ -1.000000000e+00, \
/* EovR = */ 0.000000000e+00, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 1, \
/* Nthirdb = */ 5, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iO , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iOH , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iCH4, /* eff = */ 2.0 }, \
{ /* ind = */ iCO , /* eff = */ 1.5 }, \
{ /* ind = */ iCO2, /* eff = */ 2.0 }, \
{ /* ind = */ iH2 , /* eff = */ 2.5 }, \
{ /* ind = */ iH2O, /* eff = */ 12.0 }, \
{ /* ind = */ 0 , /* eff = */ 1 }, \
{ /* ind = */ 0 , /* eff = */ 1 } \
} \
}
// R 6: H2O2 (+M) <=> 2 OH (+M)
#define R6 { \
/* ArrCoeffL = */ { \
/* A = */ 2.490000000e+18, \
/* n = */ -2.300000000e+00, \
/* EovR = */ 2.453144904e+04, \
}, \
/* ArrCoeffH = */ { \
/* A = */ 2.000000000e+12, \
/* n = */ 9.000000000e-01, \
/* EovR = */ 2.453144904e+04, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 1, \
/* Npducts = */ 1, \
/* Nthirdb = */ 7, \
/* educts = */ { \
{ /* ind = */ iH2O2, /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iOH , /* nu = */ 2.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* thirdb = */ { \
{ /* ind = */ iCO , /* eff = */ 2.8 }, \
{ /* ind = */ iCO2, /* eff = */ 1.6 }, \
{ /* ind = */ iH2 , /* eff = */ 3.7 }, \
{ /* ind = */ iH2O, /* eff = */ 7.65 }, \
{ /* ind = */ iH2O2, /* eff = */ 7.7 }, \
{ /* ind = */ iN2 , /* eff = */ 1.5 }, \
{ /* ind = */ iO2 , /* eff = */ 1.2 } \
}, \
/* Ftype = */ F_Troe2, \
/* FOData = */ { .Troe2 = { \
/* alpha = */ 0.43, \
/* T1 = */ 1.0000000000000002e+30, \
/* T3 = */ 1e-30 \
}}, \
}
// R 7: H + H2O2 <=> H2O + OH
#define R7 { \
/* ArrCoeff = */ { \
/* A = */ 2.410000000e+07, \
/* n = */ 0.000000000e+00, \
/* EovR = */ 1.997781548e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iH2O2, /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2O, /* nu = */ 1.0 }, \
{ /* ind = */ iOH , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 8: H + H2O2 <=> H2 + HO2
#define R8 { \
/* ArrCoeff = */ { \
/* A = */ 2.150000000e+04, \
/* n = */ 1.000000000e+00, \
/* EovR = */ 3.019317201e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH , /* nu = */ 1.0 }, \
{ /* ind = */ iH2O2, /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \
{ /* ind = */ iH2 , /* nu = */ 1.0 }, \
{ /* ind = */ iHO2, /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
} \
}
// R 9: H2O2 + O <=> HO2 + OH
#define R9 { \
/* ArrCoeff = */ { \
/* A = */ 9.550000000e+00, \
/* n = */ 2.000000000e+00, \
/* EovR = */ 1.997781548e+03, \
}, \
/* has_backward = */ true, \
/* Neducts = */ 2, \
/* Npducts = */ 2, \
/* educts = */ { \
{ /* ind = */ iH2O2, /* nu = */ 1.0 }, \
{ /* ind = */ iO , /* nu = */ 1.0 }, \
{ /* ind = */ 0 , /* nu = */ 1 } \
}, \
/* pducts = */ { \