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This commit is contained in:
Dave Goodwin 2003-08-04 14:31:06 +00:00
parent 5f38880f2e
commit e26a9e54dd
31 changed files with 6766 additions and 838 deletions
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6
Cantera/src/CVode.cpp
View file

@ -170,13 +170,13 @@ namespace Cantera {
m_neq = func.neq();
m_t0 = t0;
if (m_y) N_VFree(nv(m_y)); // free solution vector if already allocated
if (m_y) {
N_VFree(nv(m_y)); // free solution vector if already allocated
}
m_y = reinterpret_cast<void*>(N_VNew(m_neq, 0)); // allocate solution vector
// check abs tolerance array size
if (m_itol == 1 && m_nabs < m_neq)
throw CVodeErr("not enough absolute tolerance values specified.");
func.getInitialConditions(m_t0, m_neq, N_VDATA(nv(m_y)));
// set options

2
Cantera/src/Func1.h
View file

@ -34,7 +34,7 @@ namespace Cantera {
class Func1 {
public:
Func1() {}
virtual ~Func1() {cout << "Func1 destructor" << endl;}
virtual ~Func1() {}
doublereal operator()(doublereal t) { return eval(t); }
virtual doublereal eval(doublereal t) { return 0.0; }
protected:

5
Cantera/src/IdealGasPhase.cpp
View file

@ -72,15 +72,10 @@ namespace Cantera {
m_pp[k] = -grt[k];
for (int m = 0; m < m_mm; m++) {
m_pp[k] += nAtoms(k,m)*lambda_RT[m];
//cout << "m = " << m << " k = " << k << " " <<
// nAtoms(k,m) << " " << lambda_RT[m] << endl;
}
//cout << "m_pp = " << m_pp[k] << endl;
m_pp[k] = m_p0 * exp(m_pp[k]);
//cout << "after exp, m_pp[k] = " << m_pp[k] << endl;
pres += m_pp[k];
}
//cout << "pres = " << pres << endl;
// set state
setState_PX(pres, m_pp.begin());
}

2
Cantera/src/IdealGasThermo.cpp
View file

@ -76,8 +76,6 @@ namespace Cantera {
m_pp[k] = -grt[k];
for (int m = 0; m < m_mm; m++) {
m_pp[k] += phase().nAtoms(k,m)*lambda_RT[m];
cout << "m = " << m << " k = " << k << " " <<
phase().nAtoms(k,m) << " " << lambda_RT[m] << endl;
}
m_pp[k] = m_p0 * exp(m_pp[k]);
pres += m_pp[k];

4
Cantera/src/ImplicitSurfChem.cpp
View file

@ -27,7 +27,9 @@ namespace Cantera {
{
m_integ = new CVodeInt;
m_surfindex = kin.surfacePhaseIndex();
m_surf = (SurfPhase*)&kin.thermo(m_surfindex);
if (m_surfindex < 0)
throw CanteraError("ImplicitSurfChem","kinetics manager contains no surface phase");
m_surf = (SurfPhase*)&kin.thermo(m_surfindex);;
// use backward differencing, with a full Jacobian computed
// numerically, and use a Newton linear iterator

20
Cantera/src/InterfaceKinetics.cpp
View file

@ -137,6 +137,24 @@ namespace Cantera {
}
}
void SurfPhase::
setCoveragesByName(string cov) {
int kk = nSpecies();
compositionMap cc;
for (int k = 0; k < kk; k++) {
cc[speciesName(k)] = -1.0;
}
parseCompString(cov, cc);
doublereal c;
vector_fp cv(kk);
for (int k = 0; k < kk; k++) {
c = cc[speciesName(k)];
if (c > 0.0) cv[k] = c;
}
setCoverages(cv.begin());
}
void SurfPhase::
_updateThermo(bool force) const {
doublereal tnow = temperature();
@ -418,6 +436,8 @@ namespace Cantera {
if (r.reactionType == ELEMENTARY_RXN)
addElementaryReaction(r);
if (r.reactionType == SURFACE_RXN)
addElementaryReaction(r);
else if (r.reactionType == GLOBAL_RXN)
addGlobalReaction(r);

8
Cantera/src/Kinetics.h
View file

@ -17,6 +17,7 @@
#include "ctexceptions.h"
#include "ThermoPhase.h"
#include "mix_defs.h"
namespace Cantera {
@ -51,6 +52,7 @@ namespace Cantera {
: m_ii(0), m_index(-1), m_surfphase(-1) {
if (thermo) {
m_start.push_back(0);
if (thermo->eosType() == cSurf) m_surfphase = nPhases();
m_thermo.push_back(thermo);
m_phaseindex[m_thermo.back()->id()] = nPhases();
}
@ -368,6 +370,7 @@ namespace Cantera {
else {
m_start.push_back(0);
}
if (thermo.eosType() == cSurf) m_surfphase = nPhases();
m_thermo.push_back(&thermo);
m_phaseindex[m_thermo.back()->id()] = nPhases();
}
@ -474,14 +477,14 @@ namespace Cantera {
* must be called after instantiation of the class, but before
* any reactions are actually added to the mechanism.
*/
virtual void init() {err("init");}
virtual void init() {}
/**
* Finish adding reactions and prepare for use. This function
* must be called after all reactions are entered into the mechanism
* and before the mechanism is used to calculate reaction rates.
*/
virtual void finalize() {err("finalize");}
virtual void finalize() {}
virtual void addReaction(const ReactionData& r) {err("addReaction");}
@ -525,7 +528,6 @@ namespace Cantera {
*
*/
virtual bool ready() const {
err("ready()");
return false;
}

11
Cantera/src/KineticsFactory.cpp
View file

@ -26,9 +26,9 @@ namespace Cantera {
KineticsFactory* KineticsFactory::__factory = 0;
static int ntypes = 3;
static string _types[] = {"GasKinetics", "GRI30", "Interface"};
static int _itypes[] = {cGasKinetics, cGRI30, cInterfaceKinetics};
static int ntypes = 4;
static string _types[] = {"none", "GasKinetics", "GRI30", "Interface"};
static int _itypes[] = {0, cGasKinetics, cGRI30, cInterfaceKinetics};
/**
* Return a new kinetics manager that "implements" a reaction
@ -52,6 +52,7 @@ namespace Cantera {
* ---------
* Pointer to the new kinetics manager.
*/
Kinetics* KineticsFactory::
newKinetics(XML_Node& phaseData, vector<ThermoPhase*> th) {
/*
@ -78,6 +79,10 @@ namespace Cantera {
*/
Kinetics* k=0;
switch (ikin) {
case 0:
k = new Kinetics;
break;
case cGasKinetics:
k = new GasKinetics;

2
Cantera/src/Makefile.in
View file

@ -22,7 +22,7 @@ EXT = ../../ext
#----------------------
# basic components always needed
BASE = State.o Elements.o Constituents.o stringUtils.o misc.o importCTML.o plots.o \
BASE = State.o Elements.o Constituents.o stringUtils.o misc.o importCTML.o ct2ctml.o plots.o \
xml.o Phase.o DenseMatrix.o ctml.o funcs.o ctvector.o phasereport.o
# thermodynamic properties

1
Cantera/src/MultiDomain.h
View file

@ -1,3 +1,4 @@
deprecated
/**
*
* @file Resid1D.h

1
Cantera/src/PolyThermoMgr.h
View file

@ -39,7 +39,6 @@ namespace Cantera {
+int2str(coeffs.size()));
th.setCoefficients(coeffs);
if (m_nsp > 0 && refPressure != m_p0) {
cout << refPressure << " " << m_p0 << endl;
throw CanteraError("PolyThermoMgr::install",
"reference pressure mismatch");
}

2
Cantera/src/SolidCompound.h
View file

@ -135,8 +135,6 @@ namespace Cantera {
virtual void getStandardChemPotentials(doublereal* mu0) const {
mu0[0] = gibbs_mole();
//cout << m_h0_RT[0] << " " << m_s0_R[0] << endl;
//cout << "std chem pot = " << mu0[0] << endl;
}
/**

1
Cantera/src/SurfPhase.h
View file

@ -52,6 +52,7 @@ namespace Cantera {
void setSiteDensity(doublereal n0);
void setElectricPotential(doublereal V);
void setCoverages(const doublereal* theta);
void setCoveragesByName(string cov);
void getCoverages(doublereal* theta) const;
protected:

2
Cantera/src/converters/ck2ct.cpp
View file

@ -310,7 +310,7 @@ namespace pip {
popError();
doublereal version = 1.0;
cout << "dataset(\"" << idtag << "\")" << endl;
//cout << "dataset(\"" << idtag << "\")" << endl;
cout << "\n\n";
writeline();

26
Cantera/src/converters/ct2ctml.cpp Normal file
View file

@ -0,0 +1,26 @@
#include "ct_defs.h"
#include <ofstream>
#include <string>
#include <stdlib.h>
namespace Cantera {
void ct2ctml(char* file) {
ofstream f(".cttmp.py");
f << "from Cantera import *\n"
<< "from Cantera.ctml_writer import *\n"
<< "import sys, os, os.path\n"
<< "file = " << file << endl
<< "base = os.path.basename(file)\n"
<< "root, ext = os.path.splitext(base)\n"
<< "dataset(root)\n"
<< "execfile(file)\n"
<< "write()\n";
f.close();
string PY_CMD = getenv("PYTHON_CMD");
if (!PY_CMD) PY_CMD = "python";
int ierr = system(PY_CMD+" .cttmp.py");
if (ierr != 0)
throw CanteraError("ct2ctml", "could not convert input file to CTML.");
}
}

4
Cantera/src/ctml.cpp
View file

@ -243,7 +243,9 @@ namespace ctml {
+vmax+".\n");
}
}
if (type != "" && units != "")
if (type == "actEnergy" && units != "")
fctr = actEnergyToSI(units);
else if (type != "" && units != "")
fctr = toSI(units);
return fctr*x;
}

3
Cantera/src/ctml.h
View file

@ -89,6 +89,9 @@ namespace ctml {
string& type);
string getString(XML_Node& parent, string name);
void get_CTML_Tree(XML_Node*, string file);
void ct2ctml(const char* file);
}
#endif

4
Cantera/src/flowBoundaries.h
View file

@ -194,15 +194,11 @@ namespace FlowBdry {
int k;
for (k = 0; k < m_nsp; k++) {
r[4+k] = rtau*(m_y[k] - x0[k+4] - flux[k]/m_mdot);
// cout << k << " " << m_y[k] << " " << flux[k]
// << " " << density << " " << x0[0] << " "
// << x0[k+4] << " " << m_mdot << endl;
}
r[0] = -rtau*(density*x0[0] - m_lr*m_mdot);
r[1] = -rtau*(x0[1] - V());
r[2] = -rtau*(x0[2] - T()); // specified T
r[3] = -rtau*x0[3];
//cout << "inlet: r[2], x0[2] = " << r[2] << " " << x0[2] << endl;
}
};

4
Cantera/src/global.h
View file

@ -46,6 +46,9 @@ namespace Cantera {
string canteraRoot();
void setTmpDir(string tmp);
string tmpDir();
/**
* Write a diagnostic message to an internal buffer.
*/
@ -56,6 +59,7 @@ namespace Cantera {
void getlog(string& s);
void clearlog();
doublereal toSI(string unit);
doublereal actEnergyToSI(string unit);
//
}

40
Cantera/src/importCTML.cpp
View file

@ -26,6 +26,7 @@ using namespace std;
// Cantera includes
#include "speciesThermoTypes.h"
#include "ThermoPhase.h"
#include "SurfPhase.h"
#include "ThermoFactory.h"
#include "SpeciesThermoFactory.h"
#include "KineticsFactory.h"
@ -55,27 +56,6 @@ namespace Cantera {
const doublereal DefaultPref = 1.01325e5; // one atm
/**
* Get an XML tree from a file. If successful, a pointer to the
* document root is returned. If not, a null pointer is returned.
*/
XML_Node* get_XML(string file) {
string inname = findInputFile(file);
if (inname == "") return 0;
ifstream fin(inname.c_str());
XML_Node* rootPtr = new XML_Node;
try {
rootPtr->build(fin);
}
catch (...) {
return 0;
}
fin.close();
return rootPtr;
}
/**
* Install a NASA polynomial thermodynamic property
* parameterization for species k.
@ -325,7 +305,7 @@ namespace Cantera {
A = getFloat(node, "A", "-");
b = getFloat(node, "b");
E = getFloat(node, "E", "-");
E = getFloat(node, "E", "actEnergy");
E /= GasConstant;
}
@ -351,7 +331,7 @@ namespace Cantera {
doublereal cbar = sqrt(8.0*GasConstant/(Pi*mw));
A = 0.25 * getFloat(node, "A", "-") * cbar * f;
b = getFloat(node, "b") + 0.5;
E = getFloat(node, "E", "-");
E = getFloat(node, "E", "actEnergy");
E /= GasConstant;
}
@ -498,6 +478,11 @@ namespace Cantera {
rho = getFloat(state, "density", "density");
th->setDensity(rho);
}
if (th->eosType() == cSurf && state.hasChild("coverages")) {
comp = getString(state,"coverages");
SurfPhase* s = (SurfPhase*)th;
s->setCoveragesByName(comp);
}
}
/**
@ -550,9 +535,10 @@ namespace Cantera {
}
else if (eos["model"] == "Surface") {
if (th->eosType() == cSurf) {
//map<string, doublereal> d;
//getFloats(eos, d);
doublereal n = getFloat(eos, "site_density", "-");
if (n <= 0.0)
throw CanteraError("importCTML",
"missing or negative site density");
th->setParameters(1, &n);
}
else {
@ -726,7 +712,6 @@ namespace Cantera {
ok = ok && getReagents(r, kin, -1, default_phase, rdata.products,
rdata.pstoich, dummy, rule);
if (!ok) {
//cout << "skipping " << eqn << endl;
return false;
}
@ -747,6 +732,9 @@ namespace Cantera {
else if (typ == "threeBody") {
rdata.reactionType = THREE_BODY_RXN;
}
else if (typ == "surface") {
rdata.reactionType = SURFACE_RXN;
}
else if (typ != "")
throw CanteraError("installReaction",
"Unknown reaction type: " + typ);

18
Cantera/src/misc.cpp
View file

@ -33,7 +33,7 @@ namespace Cantera {
class Application {
public:
Application() : linelen(0), stop_on_error(false),
write_log_to_cout(true), matlab(false) {}
write_log_to_cout(true), matlab(false), tmp_dir("/tmp") {}
virtual ~Application(){}
vector<string> inputDirs;
vector<string> errorMessage;
@ -45,13 +45,13 @@ namespace Cantera {
bool write_log_to_cout;
bool matlab;
map<string, string> options;
string tmp_dir;
};
/// Returns a pointer to the one and only instance of Application
Application* app();
void setDefaultDirectories();
static Application* __app = 0;
@ -69,6 +69,9 @@ namespace Cantera {
return __app;
}
void setTmpDir(string tmp) { appinit(); __app->tmp_dir = tmp; }
string tmpDir() { appinit(); return __app->tmp_dir; }
int nErrors() {return __app->errorMessage.size();}
void popError() {
@ -82,7 +85,7 @@ namespace Cantera {
string lastErrorMessage() {
appinit();
if (nErrors() > 0)
return __app->errorMessage.back();
return "\nProcedure: "+__app->errorRoutine.back()+"\nError: "+__app->errorMessage.back();
else
return "<no Cantera error>";
}
@ -100,7 +103,7 @@ namespace Cantera {
f << endl;
f << "Procedure: " << __app->errorRoutine[j] << endl;
f << "Error: " << __app->errorMessage[j] << endl;
}
}
f << endl << endl;
__app->errorMessage.clear();
__app->errorRoutine.clear();
@ -269,12 +272,19 @@ namespace Cantera {
void clearlog() {
__app->msglog = "";
}
doublereal toSI(string unit) {
doublereal f = Unit::units()->toSI(unit);
if (f) return f;
else return 1.0;
}
doublereal actEnergyToSI(string unit) {
doublereal f = Unit::units()->actEnergyToSI(unit);
if (f) return f;
else return 1.0;
}
string canteraRoot() {
char* ctroot = 0;

4
Cantera/src/oneD/MultiNewton.cpp
View file

@ -102,12 +102,8 @@ namespace Cantera {
f = norm_square(x + r.start(n), step + r.start(n),
r.domain(n));
sum += f;
// cout << "n = " << n << " f = " << f << endl;
}
//cout << "sum = " << sum << endl;
//cout << "r.size() = " << r.size() << endl;
sum /= r.size();
//cout << "sum = " << sum << " " << sqrt(sum) << endl;
return sqrt(sum);
}

1
Cantera/src/oneD/StFlow.cpp
View file

@ -1114,7 +1114,6 @@ namespace Cantera {
}
}
else {
//cout << "error..." << endl;
goto error;
}
}

4
Cantera/src/oneD/refine.cpp
View file

@ -88,7 +88,6 @@ namespace Cantera {
// }
for (int i = 0; i < m_nv; i++) {
cout << i << " " << m_nv << " " << m_active[i] << endl;
if (m_active[i]) {
name = m_domain->componentName(i);
@ -158,9 +157,6 @@ namespace Cantera {
if (r >= -1.0) {
m_keep[j+1] = 1;
}
//cout << "at point " << j << " slope r = "
// << r << " for " << name << endl
// << " threshold = " << m_thresh << endl;
}
}

15
Cantera/src/units.h
View file

@ -18,6 +18,15 @@ namespace Cantera {
__u = 0;
}
doublereal actEnergyToSI(string units) {
if (m_act_u.find(units) != m_act_u.end()) {
return m_act_u[units];
}
else {
return toSI(units);
}
}
doublereal toSI(string units) {
if (units == "") return 1.0;
doublereal f = 1.0, fctr;
@ -80,6 +89,8 @@ namespace Cantera {
static Unit* __u;
map<string, doublereal> m_u;
map<string, doublereal> m_act_u;
Unit(){
// length
@ -95,6 +106,7 @@ namespace Cantera {
m_u["kJ"] = 1.0e3;
m_u["cal"] = 4.184;
m_u["kcal"] = 4184.0;
m_u["eV"] = 1.602e-19;
// quantity
m_u["mol"] = 1.0e-3;
@ -120,6 +132,9 @@ namespace Cantera {
m_u["min"] = 60.0;
m_u["hr"] = 3600.0;
m_u["ms"] = 0.001;
m_act_u["eV"] = m_u["eV"]/m_u["molec"];
m_act_u["K"] = GasConstant;
}
};
}

483
data/inputs/air.xml
View file

@ -1,406 +1,339 @@
<?xml version="1.0"?>
<ctml>
<!-- generated from air.inp by ck2ctml. -->
<!-- transport data from ../transport/gri30_tran.dat. -->
<phase id="air">
<state>
<temperature units="K">300</temperature>
<pressure units="atm">1</pressure>
<moleFractions>O:1.0</moleFractions>
</state>
<thermo model="IdealGas"/>
<!-- phase air -->
<phase dim="3" id="air">
<elementArray datasrc="elements.xml"> O N Ar </elementArray>
<speciesArray datasrc="#air_species_data">
O O2 N NO NO2 N2O N2 AR
</speciesArray>
<reactionArray datasrc="#air_rxn_data">
<include max="8" min="1" prefix="air_rxn_"/>
</reactionArray>
<speciesArray datasrc="#species_data"> O O2 N NO NO2 N2O N2 AR </speciesArray>
<reactionArray datasrc="#reaction_data"/>
<thermo model="IdealGas"/>
<kinetics model="GasKinetics"/>
<transport model="None"/>
</phase>
<!-- species data -->
<speciesData id="air_species_data">
<!-- species definitions -->
<speciesData id="species_data">
<!-- O -->
<species id="air_s_O" name="O">
<note>L 1/90</note>
<atomArray> O:1 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species O -->
<species name="O">
<atomArray>O:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="200">
<floatArray size="7" title="coeffs">
3.168267100E+00, -3.279318840E-03, 6.643063960E-06,
-6.128066240E-09, 2.112659710E-12, 2.912225920E+04,
2.051933460E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
<floatArray name="coeffs" size="7">
3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
2.112659710E-12, 2.912225920E+04, 2.051933460E+00,</floatArray>
</NASA>
<NASA Tmax="3500" Tmin="1000">
<floatArray size="7" title="coeffs">
2.569420780E+00, -8.597411370E-05, 4.194845890E-08,
-1.001777990E-11, 1.228336910E-15, 2.921757910E+04,
4.784338640E+00
</floatArray>
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11,
1.228336910E-15, 2.921757910E+04, 4.784338640E+00,</floatArray>
</NASA>
</thermo>
<transport>
<transport model="gas_transport">
<string title="geometry">atom</string>
<LJ_welldepth units="Kelvin">8.000000000E+01</LJ_welldepth>
<LJ_diameter units="A">2.750000000E+00</LJ_diameter>
<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
<polarizability units="A^3">0.000000000E+00</polarizability>
<rotRelax>0.000000000E+00</rotRelax>
<LJ_welldepth units="K"> 80.000</LJ_welldepth>
<LJ_diameter units="A"> 2.750</LJ_diameter>
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
<polarizability units="A3"> 0.000</polarizability>
<rotRelax> 0.000</rotRelax>
</transport>
</species>
<!-- O2 -->
<species id="air_s_O2" name="O2">
<note>TPIS89</note>
<atomArray> O:2 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species O2 -->
<species name="O2">
<atomArray>O:2 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="200">
<floatArray size="7" title="coeffs">
3.782456360E+00, -2.996734160E-03, 9.847302010E-06,
-9.681295090E-09, 3.243728370E-12, -1.063943560E+03,
3.657675730E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
<floatArray name="coeffs" size="7">
3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
3.243728370E-12, -1.063943560E+03, 3.657675730E+00,</floatArray>
</NASA>
<NASA Tmax="3500" Tmin="1000">
<floatArray size="7" title="coeffs">
3.282537840E+00, 1.483087540E-03, -7.579666690E-07,
2.094705550E-10, -2.167177940E-14, -1.088457720E+03,
5.453231290E+00
</floatArray>
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10,
-2.167177940E-14, -1.088457720E+03, 5.453231290E+00,</floatArray>
</NASA>
</thermo>
<transport>
<transport model="gas_transport">
<string title="geometry">linear</string>
<LJ_welldepth units="Kelvin">1.074000000E+02</LJ_welldepth>
<LJ_diameter units="A">3.458000000E+00</LJ_diameter>
<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
<polarizability units="A^3">1.600000000E+00</polarizability>
<rotRelax>3.800000000E+00</rotRelax>
<LJ_welldepth units="K"> 107.400</LJ_welldepth>
<LJ_diameter units="A"> 3.460</LJ_diameter>
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
<polarizability units="A3"> 1.600</polarizability>
<rotRelax> 3.800</rotRelax>
</transport>
</species>
<!-- N -->
<species id="air_s_N" name="N">
<note>L 6/88</note>
<atomArray> N:1 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species N -->
<species name="N">
<atomArray>N:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="200">
<floatArray size="7" title="coeffs">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 5.610463700E+04,
4.193908700E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 5.610463700E+04, 4.193908700E+00,</floatArray>
</NASA>
<NASA Tmax="6000" Tmin="1000">
<floatArray size="7" title="coeffs">
2.415942900E+00, 1.748906500E-04, -1.190236900E-07,
3.022624500E-11, -2.036098200E-15, 5.613377300E+04,
4.649609600E+00
</floatArray>
<NASA P0="100000.0" Tmax="6000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
2.415942900E+00, 1.748906500E-04, -1.190236900E-07, 3.022624500E-11,
-2.036098200E-15, 5.613377300E+04, 4.649609600E+00,</floatArray>
</NASA>
</thermo>
<transport>
<transport model="gas_transport">
<string title="geometry">atom</string>
<LJ_welldepth units="Kelvin">7.140000000E+01</LJ_welldepth>
<LJ_diameter units="A">3.298000000E+00</LJ_diameter>
<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
<polarizability units="A^3">0.000000000E+00</polarizability>
<rotRelax>0.000000000E+00</rotRelax>
<LJ_welldepth units="K"> 71.400</LJ_welldepth>
<LJ_diameter units="A"> 3.300</LJ_diameter>
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
<polarizability units="A3"> 0.000</polarizability>
<rotRelax> 0.000</rotRelax>
</transport>
</species>
<!-- NO -->
<species id="air_s_NO" name="NO">
<note>RUS 78</note>
<atomArray> N:1 O:1 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species NO -->
<species name="NO">
<atomArray>O:1 N:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="200">
<floatArray size="7" title="coeffs">
4.218476300E+00, -4.638976000E-03, 1.104102200E-05,
-9.336135400E-09, 2.803577000E-12, 9.844623000E+03,
2.280846400E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
<floatArray name="coeffs" size="7">
4.218476300E+00, -4.638976000E-03, 1.104102200E-05, -9.336135400E-09,
2.803577000E-12, 9.844623000E+03, 2.280846400E+00,</floatArray>
</NASA>
<NASA Tmax="6000" Tmin="1000">
<floatArray size="7" title="coeffs">
3.260605600E+00, 1.191104300E-03, -4.291704800E-07,
6.945766900E-11, -4.033609900E-15, 9.920974600E+03,
6.369302700E+00
</floatArray>
<NASA P0="100000.0" Tmax="6000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
3.260605600E+00, 1.191104300E-03, -4.291704800E-07, 6.945766900E-11,
-4.033609900E-15, 9.920974600E+03, 6.369302700E+00,</floatArray>
</NASA>
</thermo>
<transport>
<transport model="gas_transport">
<string title="geometry">linear</string>
<LJ_welldepth units="Kelvin">9.753000000E+01</LJ_welldepth>
<LJ_diameter units="A">3.621000000E+00</LJ_diameter>
<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
<polarizability units="A^3">1.760000000E+00</polarizability>
<rotRelax>4.000000000E+00</rotRelax>
<LJ_welldepth units="K"> 97.530</LJ_welldepth>
<LJ_diameter units="A"> 3.620</LJ_diameter>
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
<polarizability units="A3"> 1.760</polarizability>
<rotRelax> 4.000</rotRelax>
</transport>
</species>
<!-- NO2 -->
<species id="air_s_NO2" name="NO2">
<note>L 7/88</note>
<atomArray> N:1 O:2 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species NO2 -->
<species name="NO2">
<atomArray>O:2 N:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="200">
<floatArray size="7" title="coeffs">
3.944031200E+00, -1.585429000E-03, 1.665781200E-05,
-2.047542600E-08, 7.835056400E-12, 2.896617900E+03,
6.311991700E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
<floatArray name="coeffs" size="7">
3.944031200E+00, -1.585429000E-03, 1.665781200E-05, -2.047542600E-08,
7.835056400E-12, 2.896617900E+03, 6.311991700E+00,</floatArray>
</NASA>
<NASA Tmax="6000" Tmin="1000">
<floatArray size="7" title="coeffs">
4.884754200E+00, 2.172395600E-03, -8.280690600E-07,
1.574751000E-10, -1.051089500E-14, 2.316498300E+03,
-1.174169500E-01
</floatArray>
<NASA P0="100000.0" Tmax="6000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
4.884754200E+00, 2.172395600E-03, -8.280690600E-07, 1.574751000E-10,
-1.051089500E-14, 2.316498300E+03, -1.174169500E-01,</floatArray>
</NASA>
</thermo>
<transport>
<transport model="gas_transport">
<string title="geometry">nonlinear</string>
<LJ_welldepth units="Kelvin">2.000000000E+02</LJ_welldepth>
<LJ_diameter units="A">3.500000000E+00</LJ_diameter>
<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
<polarizability units="A^3">0.000000000E+00</polarizability>
<rotRelax>1.000000000E+00</rotRelax>
<LJ_welldepth units="K"> 200.000</LJ_welldepth>
<LJ_diameter units="A"> 3.500</LJ_diameter>
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
<polarizability units="A3"> 0.000</polarizability>
<rotRelax> 1.000</rotRelax>
</transport>
</species>
<!-- N2O -->
<species id="air_s_N2O" name="N2O">
<note>L 7/88</note>
<atomArray> N:2 O:1 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species N2O -->
<species name="N2O">
<atomArray>O:1 N:2 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="200">
<floatArray size="7" title="coeffs">
2.257150200E+00, 1.130472800E-02, -1.367131900E-05,
9.681980600E-09, -2.930718200E-12, 8.741774400E+03,
1.075799200E+01
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
<floatArray name="coeffs" size="7">
2.257150200E+00, 1.130472800E-02, -1.367131900E-05, 9.681980600E-09,
-2.930718200E-12, 8.741774400E+03, 1.075799200E+01,</floatArray>
</NASA>
<NASA Tmax="6000" Tmin="1000">
<floatArray size="7" title="coeffs">
4.823072900E+00, 2.627025100E-03, -9.585087400E-07,
1.600071200E-10, -9.775230300E-15, 8.073404800E+03,
-2.201720700E+00
</floatArray>
<NASA P0="100000.0" Tmax="6000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
4.823072900E+00, 2.627025100E-03, -9.585087400E-07, 1.600071200E-10,
-9.775230300E-15, 8.073404800E+03, -2.201720700E+00,</floatArray>
</NASA>
</thermo>
<transport>
<transport model="gas_transport">
<string title="geometry">linear</string>
<LJ_welldepth units="Kelvin">2.324000000E+02</LJ_welldepth>
<LJ_diameter units="A">3.828000000E+00</LJ_diameter>
<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
<polarizability units="A^3">0.000000000E+00</polarizability>
<rotRelax>1.000000000E+00</rotRelax>
<LJ_welldepth units="K"> 232.400</LJ_welldepth>
<LJ_diameter units="A"> 3.830</LJ_diameter>
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
<polarizability units="A3"> 0.000</polarizability>
<rotRelax> 1.000</rotRelax>
</transport>
</species>
<!-- N2 -->
<species id="air_s_N2" name="N2">
<note>121286</note>
<atomArray> N:2 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species N2 -->
<species name="N2">
<atomArray>N:2 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
3.298677000E+00, 1.408240400E-03, -3.963222000E-06,
5.641515000E-09, -2.444854000E-12, -1.020899900E+03,
3.950372000E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
3.298677000E+00, 1.408240400E-03, -3.963222000E-06, 5.641515000E-09,
-2.444854000E-12, -1.020899900E+03, 3.950372000E+00,</floatArray>
</NASA>
<NASA Tmax="5000" Tmin="1000">
<floatArray size="7" title="coeffs">
2.926640000E+00, 1.487976800E-03, -5.684760000E-07,
1.009703800E-10, -6.753351000E-15, -9.227977000E+02,
5.980528000E+00
</floatArray>
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
2.926640000E+00, 1.487976800E-03, -5.684760000E-07, 1.009703800E-10,
-6.753351000E-15, -9.227977000E+02, 5.980528000E+00,</floatArray>
</NASA>
</thermo>
<transport>
<transport model="gas_transport">
<string title="geometry">linear</string>
<LJ_welldepth units="Kelvin">9.753000000E+01</LJ_welldepth>
<LJ_diameter units="A">3.621000000E+00</LJ_diameter>
<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
<polarizability units="A^3">1.760000000E+00</polarizability>
<rotRelax>4.000000000E+00</rotRelax>
<LJ_welldepth units="K"> 97.530</LJ_welldepth>
<LJ_diameter units="A"> 3.620</LJ_diameter>
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
<polarizability units="A3"> 1.760</polarizability>
<rotRelax> 4.000</rotRelax>
</transport>
</species>
<!-- AR -->
<species id="air_s_AR" name="AR">
<note>120186</note>
<atomArray> Ar:1 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species AR -->
<species name="AR">
<atomArray>Ar:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
4.366000000E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, -7.453750000E+02, 4.366000000E+00,</floatArray>
</NASA>
<NASA Tmax="5000" Tmin="1000">
<floatArray size="7" title="coeffs">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
4.366000000E+00
</floatArray>
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, -7.453750000E+02, 4.366000000E+00,</floatArray>
</NASA>
</thermo>
<transport>
<transport model="gas_transport">
<string title="geometry">atom</string>
<LJ_welldepth units="Kelvin">1.365000000E+02</LJ_welldepth>
<LJ_diameter units="A">3.330000000E+00</LJ_diameter>
<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
<polarizability units="A^3">0.000000000E+00</polarizability>
<rotRelax>0.000000000E+00</rotRelax>
<LJ_welldepth units="K"> 136.500</LJ_welldepth>
<LJ_diameter units="A"> 3.330</LJ_diameter>
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
<polarizability units="A3"> 0.000</polarizability>
<rotRelax> 0.000</rotRelax>
</transport>
</species>
</speciesData>
<reactionData id="reaction_data">
<!-- reaction data -->
<reactionData id="air_rxn_data">
<!-- air reaction 1 -->
<reaction id="air_rxn_1" reversible="yes" type="threeBody">
<!-- reaction reaction_0001 -->
<reaction id="reaction_0001" reversible="yes" type="threeBody">
<equation>2 O + M [=] O2 + M</equation>
<reactants> O:2 </reactants>
<products> O2:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm6/mol2/s">1.200000000E+17</A>
<b>-1.000000000E+00</b>
<E units="cal/mol">0.000000000E+00</E>
<A units="cm6/mol2/s"> 1.200000E+17</A>
<b>-1</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<efficiencies default="1">
AR:0.83
</efficiencies>
<efficiencies default="1.0"> AR:0.83 </efficiencies>
</rateCoeff>
<reactants>O:2</reactants>
<products>O2:1</products>
</reaction>
<!-- air reaction 2 -->
<reaction id="air_rxn_2" reversible="yes">
<!-- reaction reaction_0002 -->
<reaction id="reaction_0002" reversible="yes">
<equation>N + NO [=] N2 + O</equation>
<reactants> N:1 NO:1 </reactants>
<products> N2:1 O:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">2.700000000E+13</A>
<b>0.000000000E+00</b>
<E units="cal/mol">3.550000000E+02</E>
<A units="cm3/mol/s"> 2.700000E+13</A>
<b>0</b>
<E units="cal/mol">355.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>NO:1 N:1</reactants>
<products>N2:1 O:1</products>
</reaction>
<!-- air reaction 3 -->
<reaction id="air_rxn_3" reversible="yes">
<!-- reaction reaction_0003 -->
<reaction id="reaction_0003" reversible="yes">
<equation>N + O2 [=] NO + O</equation>
<reactants> N:1 O2:1 </reactants>
<products> NO:1 O:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">9.000000000E+09</A>
<b>1.000000000E+00</b>
<E units="cal/mol">6.500000000E+03</E>
<A units="cm3/mol/s"> 9.000000E+09</A>
<b>1</b>
<E units="cal/mol">6500.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>O2:1 N:1</reactants>
<products>O:1 NO:1</products>
</reaction>
<!-- air reaction 4 -->
<reaction id="air_rxn_4" reversible="yes">
<!-- reaction reaction_0004 -->
<reaction id="reaction_0004" reversible="yes">
<equation>N2O + O [=] N2 + O2</equation>
<reactants> N2O:1 O:1 </reactants>
<products> N2:1 O2:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">1.400000000E+12</A>
<b>0.000000000E+00</b>
<E units="cal/mol">1.081000000E+04</E>
<A units="cm3/mol/s"> 1.400000E+12</A>
<b>0</b>
<E units="cal/mol">10810.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>N2O:1 O:1</reactants>
<products>N2:1 O2:1</products>
</reaction>
<!-- air reaction 5 -->
<reaction id="air_rxn_5" reversible="yes">
<!-- reaction reaction_0005 -->
<reaction id="reaction_0005" reversible="yes">
<equation>N2O + O [=] 2 NO</equation>
<reactants> N2O:1 O:1 </reactants>
<products> NO:2 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">2.900000000E+13</A>
<b>0.000000000E+00</b>
<E units="cal/mol">2.315000000E+04</E>
<A units="cm3/mol/s"> 2.900000E+13</A>
<b>0</b>
<E units="cal/mol">23150.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>N2O:1 O:1</reactants>
<products>NO:2</products>
</reaction>
<!-- air reaction 6 -->
<reaction id="air_rxn_6" reversible="yes" type="falloff">
<!-- reaction reaction_0006 -->
<reaction id="reaction_0006" reversible="yes" type="falloff">
<equation>N2O (+ M) [=] N2 + O (+ M)</equation>
<reactants> N2O:1 </reactants>
<products> N2:1 O:1 </products>
<rateCoeff>
<Arrhenius>
<A units="/s">7.910000000E+10</A>
<b>0.000000000E+00</b>
<E units="cal/mol">5.602000000E+04</E>
<A units="/s"> 7.910000E+10</A>
<b>0</b>
<E units="cal/mol">56020.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A units="cm3/mol/s">6.370000000E+14</A>
<b>0.000000000E+00</b>
<E units="cal/mol">5.664000000E+04</E>
<A units="cm3/mol/s"> 6.370000E+14</A>
<b>0</b>
<E units="cal/mol">56640.000000</E>
</Arrhenius>
<efficiencies default="1.0"> AR:0.625 </efficiencies>
<falloff type="Lindemann"/>
<efficiencies default="1">
AR:0.625
</efficiencies>
</rateCoeff>
<reactants>N2O:1</reactants>
<products>N2:1 O:1</products>
</reaction>
<!-- air reaction 7 -->
<reaction id="air_rxn_7" reversible="yes" type="threeBody">
<!-- reaction reaction_0007 -->
<reaction id="reaction_0007" reversible="yes" type="threeBody">
<equation>NO + O + M [=] NO2 + M</equation>
<reactants> NO:1 O:1 </reactants>
<products> NO2:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm6/mol2/s">1.060000000E+20</A>
<b>-1.410000000E+00</b>
<E units="cal/mol">0.000000000E+00</E>
<A units="cm6/mol2/s"> 1.060000E+20</A>
<b>-1.4099999999999999</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
<efficiencies default="1">
AR:0.7
</efficiencies>
<efficiencies default="1.0"> AR:0.7 </efficiencies>
</rateCoeff>
<reactants>O:1 NO:1</reactants>
<products>NO2:1</products>
</reaction>
<!-- air reaction 8 -->
<reaction id="air_rxn_8" reversible="yes">
<!-- reaction reaction_0008 -->
<reaction id="reaction_0008" reversible="yes">
<equation>NO2 + O [=] NO + O2</equation>
<reactants> NO2:1 O:1 </reactants>
<products> NO:1 O2:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">3.900000000E+12</A>
<b>0.000000000E+00</b>
<E units="cal/mol">-2.400000000E+02</E>
<A units="cm3/mol/s"> 3.900000E+12</A>
<b>0</b>
<E units="cal/mol">-240.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>O:1 NO2:1</reactants>
<products>O2:1 NO:1</products>
</reaction>
</reactionData>
</ctml>
</ctml>

73
data/inputs/argon.xml
View file

@ -1,61 +1,42 @@
<?xml version="1.0"?>
<ctml>
<!-- generated from argon.inp by ck2ctml. -->
<!-- transport data from ../transport/gri30_tran.dat. -->
<phase id="argon">
<state>
<temperature units="K">300</temperature>
<pressure units="atm">1</pressure>
<moleFractions>AR:1.0</moleFractions>
</state>
<thermo model="IdealGas"/>
<!-- phase argon -->
<phase dim="3" id="argon">
<elementArray datasrc="elements.xml"> Ar </elementArray>
<speciesArray datasrc="#argon_species_data">
AR
</speciesArray>
<reactionArray datasrc="#argon_rxn_data">
<include max="0" min="1" prefix="argon_rxn_"/>
</reactionArray>
<speciesArray datasrc="#species_data"> AR </speciesArray>
<reactionArray datasrc="#reaction_data"/>
<thermo model="IdealGas"/>
<kinetics model="GasKinetics"/>
<transport model="None"/>
</phase>
<!-- species data -->
<speciesData id="argon_species_data">
<!-- species definitions -->
<speciesData id="species_data">
<!-- AR -->
<species id="argon_s_AR" name="AR">
<note>120186</note>
<atomArray> Ar:1 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species AR -->
<species name="AR">
<atomArray>Ar:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
4.366000000E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, -7.453750000E+02, 4.366000000E+00,</floatArray>
</NASA>
<NASA Tmax="5000" Tmin="1000">
<floatArray size="7" title="coeffs">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
4.366000000E+00
</floatArray>
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, -7.453750000E+02, 4.366000000E+00,</floatArray>
</NASA>
</thermo>
<transport>
<transport model="gas_transport">
<string title="geometry">atom</string>
<LJ_welldepth units="Kelvin">1.365000000E+02</LJ_welldepth>
<LJ_diameter units="A">3.330000000E+00</LJ_diameter>
<dipoleMoment units="Debye">0.000000000E+00</dipoleMoment>
<polarizability units="A^3">0.000000000E+00</polarizability>
<rotRelax>0.000000000E+00</rotRelax>
<LJ_welldepth units="K"> 136.500</LJ_welldepth>
<LJ_diameter units="A"> 3.330</LJ_diameter>
<dipoleMoment units="Debye"> 0.000</dipoleMoment>
<polarizability units="A3"> 0.000</polarizability>
<rotRelax> 0.000</rotRelax>
</transport>
</species>
</speciesData>
<!-- reaction data -->
<reactionData id="argon_rxn_data"/>
</ctml>
<reactionData id="reaction_data"/>
</ctml>

6146
data/inputs/gri30.xml
View file

File diff suppressed because it is too large Load diff

3
data/inputs/mkxml
View file

@ -5,4 +5,5 @@
../../bin/ck2ctml -i h2o2.inp -o h2o2.xml -id ohmech -tr ../transport/gri30_tran.dat > h2o2.in
../../bin/ck2ctml -i silane.inp -o silane.xml -id silane > silane.in
../../bin/ck2ctml -i argon.inp -o argon.xml -id argon -t gri30.inp -tr ../transport/gri30_tran.dat > argon.in
rm *.xml
python ./makexml.py

692
data/inputs/silane.xml
View file

@ -1,602 +1,496 @@
<?xml version="1.0"?>
<ctml>
<!-- generated from silane.inp by ck2ctml. -->
<phase id="silane">
<state>
<temperature units="K">300</temperature>
<pressure units="atm">1</pressure>
<moleFractions>H2:1.0</moleFractions>
</state>
<thermo model="IdealGas"/>
<!-- phase silane -->
<phase dim="3" id="silane">
<elementArray datasrc="elements.xml"> Si H He </elementArray>
<speciesArray datasrc="#silane_species_data">
<speciesArray datasrc="#species_data">
H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
H2SISIH2 SI3H8 SI2 SI3
</speciesArray>
<reactionArray datasrc="#silane_rxn_data">
<include max="14" min="1" prefix="silane_rxn_"/>
</reactionArray>
H2SISIH2 SI3H8 SI2 SI3 </speciesArray>
<reactionArray datasrc="#reaction_data"/>
<thermo model="IdealGas"/>
<kinetics model="GasKinetics"/>
<transport model="None"/>
</phase>
<!-- species data -->
<speciesData id="silane_species_data">
<!-- species definitions -->
<speciesData id="species_data">
<!-- H2 -->
<species id="silane_s_H2" name="H2">
<note>TPIS78</note>
<atomArray> H:2 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species H2 -->
<species name="H2">
<atomArray>H:2 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="200">
<floatArray size="7" title="coeffs">
2.344331120E+00, 7.980520750E-03, -1.947815100E-05,
2.015720940E-08, -7.376117610E-12, -9.179351730E+02,
6.830102380E-01
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
<floatArray name="coeffs" size="7">
2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
-7.376117610E-12, -9.179351730E+02, 6.830102380E-01,</floatArray>
</NASA>
<NASA Tmax="3500" Tmin="1000">
<floatArray size="7" title="coeffs">
3.337279200E+00, -4.940247310E-05, 4.994567780E-07,
-1.795663940E-10, 2.002553760E-14, -9.501589220E+02,
-3.205023310E+00
</floatArray>
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
2.002553760E-14, -9.501589220E+02, -3.205023310E+00,</floatArray>
</NASA>
</thermo>
</species>
<!-- H -->
<species id="silane_s_H" name="H">
<note>L 7/88</note>
<atomArray> H:1 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species H -->
<species name="H">
<atomArray>H:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="200">
<floatArray size="7" title="coeffs">
2.500000000E+00, 7.053328190E-13, -1.995919640E-15,
2.300816320E-18, -9.277323320E-22, 2.547365990E+04,
-4.466828530E-01
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="200.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
-9.277323320E-22, 2.547365990E+04, -4.466828530E-01,</floatArray>
</NASA>
<NASA Tmax="3500" Tmin="1000">
<floatArray size="7" title="coeffs">
2.500000010E+00, -2.308429730E-11, 1.615619480E-14,
-4.735152350E-18, 4.981973570E-22, 2.547365990E+04,
-4.466829140E-01
</floatArray>
<NASA P0="100000.0" Tmax="3500.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
4.981973570E-22, 2.547365990E+04, -4.466829140E-01,</floatArray>
</NASA>
</thermo>
</species>
<!-- HE -->
<species id="silane_s_HE" name="HE">
<note>120186</note>
<atomArray> He:1 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species HE -->
<species name="HE">
<atomArray>He:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
9.153488000E-01
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, -7.453750000E+02, 9.153488000E-01,</floatArray>
</NASA>
<NASA Tmax="5000" Tmin="1000">
<floatArray size="7" title="coeffs">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, -7.453750000E+02,
9.153489000E-01
</floatArray>
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, -7.453750000E+02, 9.153489000E-01,</floatArray>
</NASA>
</thermo>
</species>
<!-- SIH4 -->
<species id="silane_s_SIH4" name="SIH4">
<note>90784</note>
<atomArray> Si:1 H:4 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species SIH4 -->
<species name="SIH4">
<atomArray>H:4 Si:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
1.451640400E+00, 1.398736300E-02, -4.234563900E-06,
-2.360614200E-09, 1.371208900E-12, 3.113410500E+03,
1.232185500E+01
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
1.451640400E+00, 1.398736300E-02, -4.234563900E-06, -2.360614200E-09,
1.371208900E-12, 3.113410500E+03, 1.232185500E+01,</floatArray>
</NASA>
<NASA Tmax="2000" Tmin="1000">
<floatArray size="7" title="coeffs">
7.935938000E-01, 1.767189900E-02, -1.139800900E-05,
3.599260400E-09, -4.524157100E-13, 3.198212700E+03,
1.524225700E+01
</floatArray>
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
7.935938000E-01, 1.767189900E-02, -1.139800900E-05, 3.599260400E-09,
-4.524157100E-13, 3.198212700E+03, 1.524225700E+01,</floatArray>
</NASA>
</thermo>
</species>
<!-- SI -->
<species id="silane_s_SI" name="SI">
<note>J 3/67</note>
<atomArray> Si:1 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species SI -->
<species name="SI">
<atomArray>Si:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
3.179353700E+00, -2.764699200E-03, 4.478403800E-06,
-3.283317700E-09, 9.121363100E-13, 5.333903200E+04,
2.727320400E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
3.179353700E+00, -2.764699200E-03, 4.478403800E-06, -3.283317700E-09,
9.121363100E-13, 5.333903200E+04, 2.727320400E+00,</floatArray>
</NASA>
<NASA Tmax="5000" Tmin="1000">
<floatArray size="7" title="coeffs">
2.650601400E+00, -3.576385200E-04, 2.959229300E-07,
-7.280482900E-11, 5.796332900E-15, 5.343705400E+04,
5.220405700E+00
</floatArray>
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
2.650601400E+00, -3.576385200E-04, 2.959229300E-07, -7.280482900E-11,
5.796332900E-15, 5.343705400E+04, 5.220405700E+00,</floatArray>
</NASA>
</thermo>
</species>
<!-- SIH -->
<species id="silane_s_SIH" name="SIH">
<note>121986</note>
<atomArray> Si:1 H:1 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species SIH -->
<species name="SIH">
<atomArray>H:1 Si:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
3.836010000E+00, -2.702657000E-03, 6.849070000E-06,
-5.424184000E-09, 1.472131000E-12, 4.507593000E+04,
9.350778000E-01
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
3.836010000E+00, -2.702657000E-03, 6.849070000E-06, -5.424184000E-09,
1.472131000E-12, 4.507593000E+04, 9.350778000E-01,</floatArray>
</NASA>
<NASA Tmax="2000" Tmin="1000">
<floatArray size="7" title="coeffs">
3.110430000E+00, 1.094946000E-03, 2.898629000E-08,
-2.745104000E-10, 7.051799000E-14, 4.516898000E+04,
4.193487000E+00
</floatArray>
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
3.110430000E+00, 1.094946000E-03, 2.898629000E-08, -2.745104000E-10,
7.051799000E-14, 4.516898000E+04, 4.193487000E+00,</floatArray>
</NASA>
</thermo>
</species>
<!-- SIH2 -->
<species id="silane_s_SIH2" name="SIH2">
<note>42489</note>
<atomArray> Si:1 H:2 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species SIH2 -->
<species name="SIH2">
<atomArray>H:2 Si:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
3.475092000E+00, 2.139338000E-03, 7.672306000E-07,
5.217668000E-10, -9.898824000E-13, 3.147397000E+04,
4.436585000E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
3.475092000E+00, 2.139338000E-03, 7.672306000E-07, 5.217668000E-10,
-9.898824000E-13, 3.147397000E+04, 4.436585000E+00,</floatArray>
</NASA>
<NASA Tmax="3000" Tmin="1000">
<floatArray size="7" title="coeffs">
4.142390000E+00, 2.150191000E-03, -2.190730000E-07,
-2.073725000E-10, 4.741018000E-14, 3.110484000E+04,
2.930745000E-01
</floatArray>
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
4.142390000E+00, 2.150191000E-03, -2.190730000E-07, -2.073725000E-10,
4.741018000E-14, 3.110484000E+04, 2.930745000E-01,</floatArray>
</NASA>
</thermo>
</species>
<!-- SIH3 -->
<species id="silane_s_SIH3" name="SIH3">
<note>42489</note>
<atomArray> Si:1 H:3 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species SIH3 -->
<species name="SIH3">
<atomArray>H:3 Si:1 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
2.946733000E+00, 6.466764000E-03, 5.991653000E-07,
-2.218413000E-09, 3.052670000E-13, 2.270173000E+04,
7.347948000E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
2.946733000E+00, 6.466764000E-03, 5.991653000E-07, -2.218413000E-09,
3.052670000E-13, 2.270173000E+04, 7.347948000E+00,</floatArray>
</NASA>
<NASA Tmax="3000" Tmin="1000">
<floatArray size="7" title="coeffs">
5.015906000E+00, 3.732750000E-03, -3.609053000E-07,
-3.729193000E-10, 8.468490000E-14, 2.190233000E+04,
-4.291368000E+00
</floatArray>
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
5.015906000E+00, 3.732750000E-03, -3.609053000E-07, -3.729193000E-10,
8.468490000E-14, 2.190233000E+04, -4.291368000E+00,</floatArray>
</NASA>
</thermo>
</species>
<!-- H3SISIH -->
<species id="silane_s_H3SISIH" name="H3SISIH">
<note>111191</note>
<atomArray> H:4 Si:2 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species H3SISIH -->
<species name="H3SISIH">
<atomArray>H:4 Si:2 </atomArray>
<thermo>
<NASA Tmax="1500" Tmin="300">
<floatArray size="7" title="coeffs">
3.698707000E+00, 1.870180000E-02, -1.430704000E-05,
6.005836000E-09, -1.116293000E-12, 3.590825000E+04,
8.825191000E+00
</floatArray>
<NASA P0="100000.0" Tmax="1500.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
3.698707000E+00, 1.870180000E-02, -1.430704000E-05, 6.005836000E-09,
-1.116293000E-12, 3.590825000E+04, 8.825191000E+00,</floatArray>
</NASA>
<NASA Tmax="4000" Tmin="1500">
<floatArray size="7" title="coeffs">
1.127202000E+01, 2.538145000E-03, -2.998472000E-07,
-9.465367000E-11, 1.855053000E-14, 3.297169000E+04,
-3.264598000E+01
</floatArray>
<NASA P0="100000.0" Tmax="4000.0" Tmin="1500.0">
<floatArray name="coeffs" size="7">
1.127202000E+01, 2.538145000E-03, -2.998472000E-07, -9.465367000E-11,
1.855053000E-14, 3.297169000E+04, -3.264598000E+01,</floatArray>
</NASA>
</thermo>
</species>
<!-- SI2H6 -->
<species id="silane_s_SI2H6" name="SI2H6">
<note>90784</note>
<atomArray> Si:2 H:6 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species SI2H6 -->
<species name="SI2H6">
<atomArray>H:6 Si:2 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
6.734798300E-01, 4.093153100E-02, -4.484125500E-05,
2.995223200E-08, -8.901085400E-12, 7.932787500E+03,
1.862740300E+01
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
6.734798300E-01, 4.093153100E-02, -4.484125500E-05, 2.995223200E-08,
-8.901085400E-12, 7.932787500E+03, 1.862740300E+01,</floatArray>
</NASA>
<NASA Tmax="2000" Tmin="1000">
<floatArray size="7" title="coeffs">
3.407493600E+00, 2.720647900E-02, -1.771320400E-05,
5.639117700E-09, -7.137868200E-13, 7.532184200E+03,
6.132175400E+00
</floatArray>
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
3.407493600E+00, 2.720647900E-02, -1.771320400E-05, 5.639117700E-09,
-7.137868200E-13, 7.532184200E+03, 6.132175400E+00,</floatArray>
</NASA>
</thermo>
</species>
<!-- H2SISIH2 -->
<species id="silane_s_H2SISIH2" name="H2SISIH2">
<note>42489</note>
<atomArray> Si:2 H:4 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species H2SISIH2 -->
<species name="H2SISIH2">
<atomArray>H:4 Si:2 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
5.133186000E+00, 1.252855000E-02, -4.620421000E-07,
-6.606075000E-09, 2.864345000E-12, 2.956915000E+04,
7.605133000E-01
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
5.133186000E+00, 1.252855000E-02, -4.620421000E-07, -6.606075000E-09,
2.864345000E-12, 2.956915000E+04, 7.605133000E-01,</floatArray>
</NASA>
<NASA Tmax="3000" Tmin="1000">
<floatArray size="7" title="coeffs">
8.986817000E+00, 5.405047000E-03, -5.214022000E-07,
-5.313742000E-10, 1.188727000E-13, 2.832748000E+04,
-2.004478000E+01
</floatArray>
<NASA P0="100000.0" Tmax="3000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
8.986817000E+00, 5.405047000E-03, -5.214022000E-07, -5.313742000E-10,
1.188727000E-13, 2.832748000E+04, -2.004478000E+01,</floatArray>
</NASA>
</thermo>
</species>
<!-- SI3H8 -->
<species id="silane_s_SI3H8" name="SI3H8">
<note>90784</note>
<atomArray> Si:3 H:8 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species SI3H8 -->
<species name="SI3H8">
<atomArray>H:8 Si:3 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
7.719684600E-01, 6.344274000E-02, -7.672610900E-05,
5.454371500E-08, -1.661172900E-11, 1.207126300E+04,
2.153250700E+01
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
7.719684600E-01, 6.344274000E-02, -7.672610900E-05, 5.454371500E-08,
-1.661172900E-11, 1.207126300E+04, 2.153250700E+01,</floatArray>
</NASA>
<NASA Tmax="2000" Tmin="1000">
<floatArray size="7" title="coeffs">
6.093334100E+00, 3.658011200E-02, -2.389236100E-05,
7.627193200E-09, -9.676938400E-13, 1.129720500E+04,
-2.747565400E+00
</floatArray>
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
6.093334100E+00, 3.658011200E-02, -2.389236100E-05, 7.627193200E-09,
-9.676938400E-13, 1.129720500E+04, -2.747565400E+00,</floatArray>
</NASA>
</thermo>
</species>
<!-- SI2 -->
<species id="silane_s_SI2" name="SI2">
<note>90784</note>
<atomArray> Si:2 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species SI2 -->
<species name="SI2">
<atomArray>Si:2 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
2.967197600E+00, 6.311955800E-03, -1.097079000E-05,
8.927868000E-09, -2.787368900E-12, 6.987073800E+04,
9.278950300E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
2.967197600E+00, 6.311955800E-03, -1.097079000E-05, 8.927868000E-09,
-2.787368900E-12, 6.987073800E+04, 9.278950300E+00,</floatArray>
</NASA>
<NASA Tmax="2000" Tmin="1000">
<floatArray size="7" title="coeffs">
4.144677900E+00, 6.523467700E-04, -5.010852000E-07,
1.806284300E-10, -2.516111100E-14, 6.969470700E+04,
3.862736600E+00
</floatArray>
<NASA P0="100000.0" Tmax="2000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
4.144677900E+00, 6.523467700E-04, -5.010852000E-07, 1.806284300E-10,
-2.516111100E-14, 6.969470700E+04, 3.862736600E+00,</floatArray>
</NASA>
</thermo>
</species>
<!-- SI3 -->
<species id="silane_s_SI3" name="SI3">
<note>J 3/67</note>
<atomArray> Si:3 </atomArray>
<charge>0.000000000E+00</charge>
<!-- species SI3 -->
<species name="SI3">
<atomArray>Si:3 </atomArray>
<thermo>
<NASA Tmax="1000" Tmin="300">
<floatArray size="7" title="coeffs">
4.597912900E+00, 1.071527400E-02, -1.610042200E-05,
1.096920700E-08, -2.783287500E-12, 7.476632400E+04,
3.442167100E+00
</floatArray>
<NASA P0="100000.0" Tmax="1000.0" Tmin="300.0">
<floatArray name="coeffs" size="7">
4.597912900E+00, 1.071527400E-02, -1.610042200E-05, 1.096920700E-08,
-2.783287500E-12, 7.476632400E+04, 3.442167100E+00,</floatArray>
</NASA>
<NASA Tmax="5000" Tmin="1000">
<floatArray size="7" title="coeffs">
7.421336000E+00, -1.170994800E-04, 8.982077500E-08,
7.193596400E-12, -2.567083700E-15, 7.414669900E+04,
-1.036527400E+01
</floatArray>
<NASA P0="100000.0" Tmax="5000.0" Tmin="1000.0">
<floatArray name="coeffs" size="7">
7.421336000E+00, -1.170994800E-04, 8.982077500E-08, 7.193596400E-12,
-2.567083700E-15, 7.414669900E+04, -1.036527400E+01,</floatArray>
</NASA>
</thermo>
</species>
</speciesData>
<reactionData id="reaction_data">
<!-- reaction data -->
<reactionData id="silane_rxn_data">
<!-- silane reaction 1 -->
<reaction id="silane_rxn_1" reversible="yes">
<!-- reaction reaction_0001 -->
<reaction id="reaction_0001" reversible="yes">
<equation>SIH4 + H [=] SIH3 + H2</equation>
<reactants> SIH4:1 H:1 </reactants>
<products> SIH3:1 H2:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">7.800000000E+14</A>
<b>0.000000000E+00</b>
<E units="cal/mol">2.260000000E+03</E>
<A units="cm3/mol/s"> 7.800000E+14</A>
<b>0</b>
<E units="cal/mol">2260.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>SIH4:1 H:1</reactants>
<products>H2:1 SIH3:1</products>
</reaction>
<!-- silane reaction 2 -->
<reaction id="silane_rxn_2" reversible="yes" type="threeBody">
<!-- reaction reaction_0002 -->
<reaction id="reaction_0002" reversible="yes" type="threeBody">
<equation>SIH4 + M [=] SIH3 + H + M</equation>
<reactants> SIH4:1 </reactants>
<products> SIH3:1 H:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">3.910000000E+15</A>
<b>0.000000000E+00</b>
<E units="cal/mol">8.935600000E+04</E>
<A units="cm3/mol/s"> 3.910000E+15</A>
<b>0</b>
<E units="cal/mol">89356.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>SIH4:1</reactants>
<products>H:1 SIH3:1</products>
</reaction>
<!-- silane reaction 3 -->
<reaction id="silane_rxn_3" reversible="yes">
<!-- reaction reaction_0003 -->
<reaction id="reaction_0003" reversible="yes">
<equation>SIH3 + H [=] SIH2 + H2</equation>
<reactants> SIH3:1 H:1 </reactants>
<products> SIH2:1 H2:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">7.800000000E+14</A>
<b>0.000000000E+00</b>
<E units="cal/mol">2.260000000E+03</E>
<A units="cm3/mol/s"> 7.800000E+14</A>
<b>0</b>
<E units="cal/mol">2260.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H:1 SIH3:1</reactants>
<products>H2:1 SIH2:1</products>
</reaction>
<!-- silane reaction 4 -->
<reaction id="silane_rxn_4" reversible="yes" type="threeBody">
<!-- reaction reaction_0004 -->
<reaction id="reaction_0004" reversible="yes" type="threeBody">
<equation>SI + SI + M [=] SI2 + M</equation>
<reactants> SI:1 SI:1 </reactants>
<products> SI2:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm6/mol2/s">2.470000000E+16</A>
<b>0.000000000E+00</b>
<E units="cal/mol">1.178000000E+03</E>
<A units="cm6/mol2/s"> 2.470000E+16</A>
<b>0</b>
<E units="cal/mol">1178.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>SI:2</reactants>
<products>SI2:1</products>
</reaction>
<!-- silane reaction 5 -->
<reaction id="silane_rxn_5" reversible="yes">
<!-- reaction reaction_0005 -->
<reaction id="reaction_0005" reversible="yes">
<equation>SIH4 + SIH2 [=] H3SISIH + H2</equation>
<reactants> SIH4:1 SIH2:1 </reactants>
<products> H3SISIH:1 H2:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">1.300000000E+13</A>
<b>0.000000000E+00</b>
<E units="cal/mol">0.000000000E+00</E>
<A units="cm3/mol/s"> 1.300000E+13</A>
<b>0</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>SIH4:1 SIH2:1</reactants>
<products>H2:1 H3SISIH:1</products>
</reaction>
<!-- silane reaction 6 -->
<reaction id="silane_rxn_6" reversible="yes">
<!-- reaction reaction_0006 -->
<reaction id="reaction_0006" reversible="yes">
<equation>SIH + H2 [=] SIH2 + H</equation>
<reactants> SIH:1 H2:1 </reactants>
<products> SIH2:1 H:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">4.800000000E+14</A>
<b>0.000000000E+00</b>
<E units="cal/mol">2.364000000E+01</E>
<A units="cm3/mol/s"> 4.800000E+14</A>
<b>0</b>
<E units="cal/mol">23.640000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2:1 SIH:1</reactants>
<products>H:1 SIH2:1</products>
</reaction>
<!-- silane reaction 7 -->
<reaction id="silane_rxn_7" reversible="yes">
<!-- reaction reaction_0007 -->
<reaction id="reaction_0007" reversible="yes">
<equation>SIH + SIH4 [=] H3SISIH + H</equation>
<reactants> SIH:1 SIH4:1 </reactants>
<products> H3SISIH:1 H:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">1.600000000E+14</A>
<b>0.000000000E+00</b>
<E units="cal/mol">0.000000000E+00</E>
<A units="cm3/mol/s"> 1.600000E+14</A>
<b>0</b>
<E units="cal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>SIH4:1 SIH:1</reactants>
<products>H:1 H3SISIH:1</products>
</reaction>
<!-- silane reaction 8 -->
<reaction id="silane_rxn_8" reversible="yes">
<!-- reaction reaction_0008 -->
<reaction id="reaction_0008" reversible="yes">
<equation>SI + H2 [=] SIH + H</equation>
<reactants> SI:1 H2:1 </reactants>
<products> SIH:1 H:1 </products>
<rateCoeff>
<Arrhenius>
<A units="cm3/mol/s">1.500000000E+15</A>
<b>0.000000000E+00</b>
<E units="cal/mol">3.180000000E+01</E>
<A units="cm3/mol/s"> 1.500000E+15</A>
<b>0</b>
<E units="cal/mol">31.800000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2:1 SI:1</reactants>
<products>H:1 SIH:1</products>
</reaction>
<!-- silane reaction 9 -->
<reaction id="silane_rxn_9" reversible="yes" type="falloff">
<!-- reaction reaction_0009 -->
<reaction id="reaction_0009" reversible="yes" type="falloff">
<equation>SIH4 (+ M) [=] SIH2 + H2 (+ M)</equation>
<reactants> SIH4:1 </reactants>
<products> SIH2:1 H2:1 </products>
<rateCoeff>
<Arrhenius>
<A units="/s">3.119000000E+09</A>
<b>1.669000000E+00</b>
<E units="cal/mol">5.471000000E+04</E>
<A units="/s"> 3.119000E+09</A>
<b>1.669</b>
<E units="cal/mol">54710.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A units="cm3/mol/s">5.214000000E+29</A>
<b>-3.545000000E+00</b>
<E units="cal/mol">5.755000000E+04</E>
<A units="cm3/mol/s"> 5.214000E+29</A>
<b>-3.5449999999999999</b>
<E units="cal/mol">57550.000000</E>
</Arrhenius>
<falloff type="Troe"> -0.4984 888.3 209.4 2760 </falloff>
<efficiencies default="1">
SI2H6:4 SIH4:4
</efficiencies>
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
<falloff type="Troe">-0.4984 888.3 209.4 2760 </falloff>
</rateCoeff>
<reactants>SIH4:1</reactants>
<products>H2:1 SIH2:1</products>
</reaction>
<!-- silane reaction 10 -->
<reaction id="silane_rxn_10" reversible="yes" type="falloff">
<!-- reaction reaction_0010 -->
<reaction id="reaction_0010" reversible="yes" type="falloff">
<equation>H3SISIH (+ M) [=] H2SISIH2 (+ M)</equation>
<reactants> H3SISIH:1 </reactants>
<products> H2SISIH2:1 </products>
<rateCoeff>
<Arrhenius>
<A units="/s">2.540000000E+13</A>
<b>-2.239000000E-01</b>
<E units="cal/mol">5.381000000E+03</E>
<A units="/s"> 2.540000E+13</A>
<b>-0.22389999999999999</b>
<E units="cal/mol">5381.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A units="cm3/mol/s">1.099000000E+33</A>
<b>-5.765000000E+00</b>
<E units="cal/mol">9.152000000E+03</E>
<A units="cm3/mol/s"> 1.099000E+33</A>
<b>-5.7649999999999997</b>
<E units="cal/mol">9152.000000</E>
</Arrhenius>
<falloff type="Troe"> -0.4202 214.5 103 136.3 </falloff>
<efficiencies default="1">
SI2H6:4 SIH4:4
</efficiencies>
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
<falloff type="Troe">-0.4202 214.5 103 136.3 </falloff>
</rateCoeff>
<reactants>H3SISIH:1</reactants>
<products>H2SISIH2:1</products>
</reaction>
<!-- silane reaction 11 -->
<reaction id="silane_rxn_11" reversible="yes" type="falloff">
<!-- reaction reaction_0011 -->
<reaction id="reaction_0011" reversible="yes" type="falloff">
<equation>SI3H8 (+ M) [=] SIH4 + H3SISIH (+ M)</equation>
<reactants> SI3H8:1 </reactants>
<products> SIH4:1 H3SISIH:1 </products>
<rateCoeff>
<Arrhenius>
<A units="/s">3.730000000E+12</A>
<b>9.920000000E-01</b>
<E units="cal/mol">5.085000000E+04</E>
<A units="/s"> 3.730000E+12</A>
<b>0.99199999999999999</b>
<E units="cal/mol">50850.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A units="cm3/mol/s">4.360000000E+76</A>
<b>-1.726000000E+01</b>
<E units="cal/mol">5.930300000E+04</E>
<A units="cm3/mol/s"> 4.360000E+76</A>
<b>-17.260000000000002</b>
<E units="cal/mol">59303.000000</E>
</Arrhenius>
<falloff type="Troe"> 0.4157 365.3 3102 9.724 </falloff>
<efficiencies default="1">
SI2H6:4 SIH4:4
</efficiencies>
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
<falloff type="Troe">0.4157 365.3 3102 9.724 </falloff>
</rateCoeff>
<reactants>SI3H8:1</reactants>
<products>SIH4:1 H3SISIH:1</products>
</reaction>
<!-- silane reaction 12 -->
<reaction id="silane_rxn_12" reversible="yes" type="falloff">
<!-- reaction reaction_0012 -->
<reaction id="reaction_0012" reversible="yes" type="falloff">
<equation>SI3H8 (+ M) [=] SIH2 + SI2H6 (+ M)</equation>
<reactants> SI3H8:1 </reactants>
<products> SIH2:1 SI2H6:1 </products>
<rateCoeff>
<Arrhenius>
<A units="/s">6.970000000E+12</A>
<b>9.691000000E-01</b>
<E units="cal/mol">5.267700000E+04</E>
<A units="/s"> 6.970000E+12</A>
<b>0.96909999999999996</b>
<E units="cal/mol">52677.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A units="cm3/mol/s">1.730000000E+69</A>
<b>-1.507000000E+01</b>
<E units="cal/mol">6.049100000E+04</E>
<A units="cm3/mol/s"> 1.730000E+69</A>
<b>-15.07</b>
<E units="cal/mol">60491.000000</E>
</Arrhenius>
<falloff type="Troe"> -3.47e-05 442 2412 128.3 </falloff>
<efficiencies default="1">
SI2H6:4 SIH4:4
</efficiencies>
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
<falloff type="Troe">-3.47e-05 442 2412 128.3 </falloff>
</rateCoeff>
<reactants>SI3H8:1</reactants>
<products>SI2H6:1 SIH2:1</products>
</reaction>
<!-- silane reaction 13 -->
<reaction id="silane_rxn_13" reversible="yes" type="falloff">
<!-- reaction reaction_0013 -->
<reaction id="reaction_0013" reversible="yes" type="falloff">
<equation>SI2H6 (+ M) [=] H2 + H3SISIH (+ M)</equation>
<reactants> SI2H6:1 </reactants>
<products> H2:1 H3SISIH:1 </products>
<rateCoeff>
<Arrhenius>
<A units="/s">9.086000000E+09</A>
<b>1.834000000E+00</b>
<E units="cal/mol">5.419700000E+04</E>
<A units="/s"> 9.086000E+09</A>
<b>1.8340000000000001</b>
<E units="cal/mol">54197.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A units="cm3/mol/s">1.945000000E+44</A>
<b>-7.772000000E+00</b>
<E units="cal/mol">5.902300000E+04</E>
<A units="cm3/mol/s"> 1.945000E+44</A>
<b>-7.7720000000000002</b>
<E units="cal/mol">59023.000000</E>
</Arrhenius>
<falloff type="Troe"> -0.1224 793.3 2400 11.39 </falloff>
<efficiencies default="1">
SI2H6:4 SIH4:4
</efficiencies>
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
<falloff type="Troe">-0.1224 793.3 2400 11.39 </falloff>
</rateCoeff>
<reactants>SI2H6:1</reactants>
<products>H2:1 H3SISIH:1</products>
</reaction>
<!-- silane reaction 14 -->
<reaction id="silane_rxn_14" reversible="yes" type="falloff">
<!-- reaction reaction_0014 -->
<reaction id="reaction_0014" reversible="yes" type="falloff">
<equation>SI2H6 (+ M) [=] SIH4 + SIH2 (+ M)</equation>
<reactants> SI2H6:1 </reactants>
<products> SIH4:1 SIH2:1 </products>
<rateCoeff>
<Arrhenius>
<A units="/s">1.810000000E+10</A>
<b>1.747000000E+00</b>
<E units="cal/mol">5.020300000E+04</E>
<A units="/s"> 1.810000E+10</A>
<b>1.7470000000000001</b>
<E units="cal/mol">50203.000000</E>
</Arrhenius>
<Arrhenius name="k0">
<A units="cm3/mol/s">5.090000000E+53</A>
<b>-1.037000000E+01</b>
<E units="cal/mol">5.603400000E+04</E>
<A units="cm3/mol/s"> 5.090000E+53</A>
<b>-10.369999999999999</b>
<E units="cal/mol">56034.000000</E>
</Arrhenius>
<falloff type="Troe"> 4.375e-05 438.5 2726 438.2 </falloff>
<efficiencies default="1">
SI2H6:4 SIH4:4
</efficiencies>
<efficiencies default="1.0"> SI2H6:4 SIH4:4 </efficiencies>
<falloff type="Troe">4.375e-05 438.5 2726 438.2 </falloff>
</rateCoeff>
<reactants>SI2H6:1</reactants>
<products>SIH4:1 SIH2:1</products>
</reaction>
</reactionData>
</ctml>
</ctml>

17
include/IdealGasMix.h
View file

@ -14,15 +14,16 @@ namespace Cantera {
{
public:
IdealGasMix(string infile, string id="") : m_ok(false), m_r(0) {
string path = findInputFile(infile);
ifstream fin(path.c_str());
if (!fin) {
throw CanteraError("IdealGasMix","could not open "
+path+" for reading.");
}
m_r = new XML_Node("-");
m_r->build(fin);
//string path = findInputFile(infile);
// ifstream fin(path.c_str());
// if (!fin) {
// throw CanteraError("IdealGasMix","could not open "
// +path+" for reading.");
// }
m_r = new XML_Node("-");
get_CTML_Tree(m_r, infile); // build(fin);
m_ok = buildSolutionFromXML(*m_r, id, "phase", this, this);
if (!m_ok) throw CanteraError("IdealGasMix",
"buildSolutionFromXML returned false");