[1D] Fix save/restore when mechanism size differs
The failures were caused when attempting to restore the tolerance vectors, which have a value for each species. Since these tolerances are usually the same for all species, the last value in the array can be used to extend the array to the required length. Also add some tests for this feature.
This commit is contained in:
Ray Speth
parent
07ec92f712
commit
a20fd58000
4 changed files with 771 additions and 8 deletions
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@ -52,12 +52,12 @@ class TestFreeFlame(utilities.CanteraTest):
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tol_ss = [1.0e-5, 1.0e-14] # [rtol atol] for steady-state problem
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tol_ts = [1.0e-4, 1.0e-11] # [rtol atol] for time stepping
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def create_sim(self, p, Tin, reactants):
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def create_sim(self, p, Tin, reactants, mech='h2o2.xml'):
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initial_grid = [0.0, 0.001, 0.01, 0.02, 0.029, 0.03] # m
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# IdealGasMix object used to compute mixture properties
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self.gas = ct.Solution('h2o2.xml')
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self.gas = ct.Solution(mech)
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self.gas.TPX = Tin, p, reactants
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# Flame object
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@ -255,6 +255,63 @@ class TestFreeFlame(utilities.CanteraTest):
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if isinstance(ct.FlameBase.__dict__[attr], property):
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getattr(self.sim, attr)
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def test_save_restore_add_species(self):
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reactants= 'H2:1.1, O2:1, AR:5'
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p = 2 * ct.one_atm
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Tin = 400
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filename = 'onedim-add-species.xml'
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if os.path.exists(filename):
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os.remove(filename)
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self.create_sim(p, Tin, reactants, mech='h2o2.xml')
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gas1 = self.gas
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self.solve_fixed_T()
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self.solve_mix(ratio=5, slope=0.5, curve=0.3)
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self.sim.save(filename, 'test', loglevel=0)
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T1 = self.sim.T
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Y1 = self.sim.Y
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gas2 = ct.Solution('h2o2-plus.xml')
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self.sim = ct.FreeFlame(gas2)
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self.sim.restore(filename, 'test', loglevel=0)
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T2 = self.sim.T
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Y2 = self.sim.Y
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self.assertArrayNear(T1, T2)
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for k1, species in enumerate(gas1.species_names):
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k2 = gas2.species_index(species)
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self.assertArrayNear(Y1[k1], Y2[k2])
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def test_save_restore_remove_species(self):
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reactants= 'H2:1.1, O2:1, AR:5'
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p = 2 * ct.one_atm
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Tin = 400
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filename = 'onedim-add-species.xml'
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if os.path.exists(filename):
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os.remove(filename)
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self.create_sim(p, Tin, reactants, mech='h2o2-plus.xml')
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gas1 = self.gas
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self.solve_fixed_T()
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self.solve_mix(ratio=5, slope=0.5, curve=0.3)
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self.sim.save(filename, 'test', loglevel=0)
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T1 = self.sim.T
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Y1 = self.sim.Y
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gas2 = ct.Solution('h2o2.xml')
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self.sim = ct.FreeFlame(gas2)
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self.sim.restore(filename, 'test', loglevel=0)
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T2 = self.sim.T
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Y2 = self.sim.Y
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self.assertArrayNear(T1, T2)
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for k2, species in enumerate(gas2.species_names):
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k1 = gas1.species_index(species)
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self.assertArrayNear(Y1[k1], Y2[k2])
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class TestDiffusionFlame(utilities.CanteraTest):
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referenceFile = '../data/DiffusionFlameTest-h2-mix.csv'
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@ -173,9 +173,23 @@ void Domain1D::restore(const XML_Node& dom, doublereal* soln, int loglevel)
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string title = nodes[i]->attrib("title");
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getFloatArray(*nodes[i], values, false);
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if (values.size() != nComponents()) {
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throw CanteraError("Domain1D::restore", "Got an array of length " +
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int2str(values.size()) + " when one of length " +
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int2str(nComponents()) + "was expected.");
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if (loglevel > 0) {
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writelog("Warning: Domain1D::restore: Got an array of length " +
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int2str(values.size()) + " when one of length " +
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int2str(nComponents()) + " was expected. " +
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"Tolerances for individual species may not be preserved.\n");
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}
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// The number of components will differ when restoring from a
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// mechanism with a different number of species. Assuming that
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// tolerances are the same for all species, we can just copy the
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// tolerance from the last species.
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if (!values.empty()) {
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values.resize(nComponents(), values[values.size()-1]);
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} else {
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// If the tolerance vector is empty, just leave the defaults
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// in place.
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continue;
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}
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}
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if (title == "abstol_transient") {
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m_atol_ts = values;
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@ -823,9 +823,14 @@ void StFlow::restore(const XML_Node& dom, doublereal* soln, int loglevel)
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m_do_species[i] = x[i];
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}
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} else if (!x.empty()) {
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throw CanteraError("StFlow::restore", "species_enabled is length" +
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int2str(x.size()) + "but should be length" +
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int2str(m_nsp));
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// This may occur when restoring from a mechanism with a different
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// number of species.
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if (loglevel > 0) {
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writelog("\nWarning: StFlow::restore: species_enabled is length " +
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int2str(x.size()) + " but should be length " +
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int2str(m_nsp) + ". Enabling all species equations by default.");
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}
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m_do_species.assign(m_nsp, true);
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}
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}
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687
test/data/h2o2-plus.xml
Normal file
687
test/data/h2o2-plus.xml
Normal file
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@ -0,0 +1,687 @@
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<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<!-- phase ohmech -->
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<phase dim="3" id="ohmech">
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<elementArray datasrc="elements.xml">O H Ar N</elementArray>
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<speciesArray datasrc="#species_data">H2 H O O2 N2 OH H2O HO2 H2O2 AR </speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">300.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="Mix"/>
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</phase>
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<!-- phase ohmech-multi -->
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<phase dim="3" id="ohmech-multi">
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<elementArray datasrc="elements.xml">O H Ar </elementArray>
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<speciesArray datasrc="#species_data">H2 H O O2 N2 OH H2O HO2 H2O2 AR </speciesArray>
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<reactionArray datasrc="#reaction_data"/>
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<state>
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<temperature units="K">300.0</temperature>
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<pressure units="Pa">101325.0</pressure>
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</state>
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<thermo model="IdealGas"/>
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<kinetics model="GasKinetics"/>
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<transport model="Multi"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species H2 -->
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<species name="H2">
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<atomArray>H:2 </atomArray>
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<note>TPIS78</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
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-7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.337279200E+00, -4.940247310E-05, 4.994567780E-07, -1.795663940E-10,
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2.002553760E-14, -9.501589220E+02, -3.205023310E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">38.000</LJ_welldepth>
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<LJ_diameter units="A">2.920</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.790</polarizability>
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<rotRelax>280.000</rotRelax>
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</transport>
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</species>
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<!-- species H -->
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<species name="H">
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<atomArray>H:1 </atomArray>
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<note>L 7/88</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.500000000E+00, 7.053328190E-13, -1.995919640E-15, 2.300816320E-18,
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-9.277323320E-22, 2.547365990E+04, -4.466828530E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.500000010E+00, -2.308429730E-11, 1.615619480E-14, -4.735152350E-18,
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4.981973570E-22, 2.547365990E+04, -4.466829140E-01</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">atom</string>
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<LJ_welldepth units="K">145.000</LJ_welldepth>
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<LJ_diameter units="A">2.050</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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<!-- species O -->
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<species name="O">
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<atomArray>O:1 </atomArray>
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<note>L 1/90</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
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2.112659710E-12, 2.912225920E+04, 2.051933460E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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2.569420780E+00, -8.597411370E-05, 4.194845890E-08, -1.001777990E-11,
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1.228336910E-15, 2.921757910E+04, 4.784338640E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">atom</string>
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<LJ_welldepth units="K">80.000</LJ_welldepth>
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<LJ_diameter units="A">2.750</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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<!-- species O2 -->
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<species name="O2">
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<atomArray>O:2 </atomArray>
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<note>TPIS89</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.782456360E+00, -2.996734160E-03, 9.847302010E-06, -9.681295090E-09,
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3.243728370E-12, -1.063943560E+03, 3.657675730E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.282537840E+00, 1.483087540E-03, -7.579666690E-07, 2.094705550E-10,
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-2.167177940E-14, -1.088457720E+03, 5.453231290E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">1.600</polarizability>
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<rotRelax>3.800</rotRelax>
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</transport>
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</species>
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<!-- species OH -->
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<species name="OH">
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<atomArray>H:1 O:1 </atomArray>
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<note>RUS 78</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.992015430E+00, -2.401317520E-03, 4.617938410E-06, -3.881133330E-09,
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1.364114700E-12, 3.615080560E+03, -1.039254580E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.092887670E+00, 5.484297160E-04, 1.265052280E-07, -8.794615560E-11,
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1.174123760E-14, 3.858657000E+03, 4.476696100E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">linear</string>
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<LJ_welldepth units="K">80.000</LJ_welldepth>
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<LJ_diameter units="A">2.750</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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<!-- species H2O -->
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<species name="H2O">
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<atomArray>H:2 O:1 </atomArray>
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<note>L 8/89</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09,
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1.771978170E-12, -3.029372670E+04, -8.490322080E-01</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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3.033992490E+00, 2.176918040E-03, -1.640725180E-07, -9.704198700E-11,
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1.682009920E-14, -3.000429710E+04, 4.966770100E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">nonlinear</string>
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<LJ_welldepth units="K">572.400</LJ_welldepth>
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<LJ_diameter units="A">2.600</LJ_diameter>
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<dipoleMoment units="Debye">1.840</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>4.000</rotRelax>
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</transport>
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</species>
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<!-- species HO2 -->
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<species name="HO2">
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<atomArray>H:1 O:2 </atomArray>
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<note>L 5/89</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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4.301798010E+00, -4.749120510E-03, 2.115828910E-05, -2.427638940E-08,
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9.292251240E-12, 2.948080400E+02, 3.716662450E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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4.017210900E+00, 2.239820130E-03, -6.336581500E-07, 1.142463700E-10,
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-1.079085350E-14, 1.118567130E+02, 3.785102150E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">nonlinear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>1.000</rotRelax>
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</transport>
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</species>
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<!-- species H2O2 -->
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<species name="H2O2">
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<atomArray>H:2 O:2 </atomArray>
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<note>L 7/88</note>
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<thermo>
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<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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4.276112690E+00, -5.428224170E-04, 1.673357010E-05, -2.157708130E-08,
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8.624543630E-12, -1.770258210E+04, 3.435050740E+00</floatArray>
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</NASA>
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<NASA Tmax="3500.0" Tmin="1000.0" P0="100000.0">
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<floatArray name="coeffs" size="7">
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4.165002850E+00, 4.908316940E-03, -1.901392250E-06, 3.711859860E-10,
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-2.879083050E-14, -1.786178770E+04, 2.916156620E+00</floatArray>
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</NASA>
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</thermo>
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<transport model="gas_transport">
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<string title="geometry">nonlinear</string>
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<LJ_welldepth units="K">107.400</LJ_welldepth>
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<LJ_diameter units="A">3.460</LJ_diameter>
|
||||
<dipoleMoment units="Debye">0.000</dipoleMoment>
|
||||
<polarizability units="A3">0.000</polarizability>
|
||||
<rotRelax>3.800</rotRelax>
|
||||
</transport>
|
||||
</species>
|
||||
|
||||
<!-- species AR -->
|
||||
<species name="AR">
|
||||
<atomArray>Ar:1 </atomArray>
|
||||
<note>120186</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
||||
<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="5000.0" Tmin="1000.0" P0="100000.0">
|
||||
<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 model="gas_transport">
|
||||
<string title="geometry">atom</string>
|
||||
<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>
|
||||
|
||||
<!-- species N2 -->
|
||||
<species name="N2">
|
||||
<atomArray>N:2 </atomArray>
|
||||
<note>121286</note>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="300.0" P0="100000.0">
|
||||
<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="5000.0" Tmin="1000.0" P0="100000.0">
|
||||
<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 model="gas_transport">
|
||||
<string title="geometry">linear</string>
|
||||
<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>
|
||||
</speciesData>
|
||||
<reactionData id="reaction_data">
|
||||
|
||||
<!-- reaction 0001 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0001">
|
||||
<equation>2 O + M [=] O2 + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.200000E+11</A>
|
||||
<b>-1</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.83 H2:2.4 H2O:15.4 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>O:2.0</reactants>
|
||||
<products>O2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0002 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0002">
|
||||
<equation>O + H + M [=] OH + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>5.000000E+11</A>
|
||||
<b>-1</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.7 H2:2 H2O:6 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>H:1 O:1.0</reactants>
|
||||
<products>OH:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0003 -->
|
||||
<reaction reversible="yes" id="0003">
|
||||
<equation>O + H2 [=] H + OH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>3.870000E+01</A>
|
||||
<b>2.7000000000000002</b>
|
||||
<E units="cal/mol">6260.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 O:1.0</reactants>
|
||||
<products>H:1.0 OH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0004 -->
|
||||
<reaction reversible="yes" id="0004">
|
||||
<equation>O + HO2 [=] OH + O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.000000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:1 O:1.0</reactants>
|
||||
<products>O2:1 OH:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0005 -->
|
||||
<reaction reversible="yes" id="0005">
|
||||
<equation>O + H2O2 [=] OH + HO2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>9.630000E+03</A>
|
||||
<b>2</b>
|
||||
<E units="cal/mol">4000.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2O2:1 O:1.0</reactants>
|
||||
<products>HO2:1 OH:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0006 -->
|
||||
<reaction reversible="yes" id="0006">
|
||||
<equation>H + 2 O2 [=] HO2 + O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.080000E+13</A>
|
||||
<b>-1.24</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 O2:2.0</reactants>
|
||||
<products>HO2:1.0 O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0007 -->
|
||||
<reaction reversible="yes" id="0007">
|
||||
<equation>H + O2 + H2O [=] HO2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.126000E+13</A>
|
||||
<b>-0.76000000000000001</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 H2O:1 O2:1</reactants>
|
||||
<products>H2O:1 HO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0008 -->
|
||||
<reaction reversible="yes" id="0008">
|
||||
<equation>H + O2 + AR [=] HO2 + AR</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>7.000000E+11</A>
|
||||
<b>-0.80000000000000004</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 AR:1 O2:1</reactants>
|
||||
<products>AR:1 HO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0009 -->
|
||||
<reaction reversible="yes" id="0009">
|
||||
<equation>H + O2 [=] O + OH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.650000E+13</A>
|
||||
<b>-0.67069999999999996</b>
|
||||
<E units="cal/mol">17041.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 O2:1</reactants>
|
||||
<products>O:1.0 OH:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0010 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0010">
|
||||
<equation>2 H + M [=] H2 + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+12</A>
|
||||
<b>-1</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.63 H2:0 H2O:0 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>H:2.0</reactants>
|
||||
<products>H2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0011 -->
|
||||
<reaction reversible="yes" id="0011">
|
||||
<equation>2 H + H2 [=] 2 H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>9.000000E+10</A>
|
||||
<b>-0.59999999999999998</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 H:2.0</reactants>
|
||||
<products>H2:2.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0012 -->
|
||||
<reaction reversible="yes" id="0012">
|
||||
<equation>2 H + H2O [=] H2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>6.000000E+13</A>
|
||||
<b>-1.25</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:2.0 H2O:1</reactants>
|
||||
<products>H2:1.0 H2O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0013 -->
|
||||
<reaction reversible="yes" type="threeBody" id="0013">
|
||||
<equation>H + OH + M [=] H2O + M</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.200000E+16</A>
|
||||
<b>-2</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.38 H2:0.73 H2O:3.65 </efficiencies>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 OH:1</reactants>
|
||||
<products>H2O:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0014 -->
|
||||
<reaction reversible="yes" id="0014">
|
||||
<equation>H + HO2 [=] O + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>3.970000E+09</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">671.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 HO2:1</reactants>
|
||||
<products>H2O:1 O:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0015 -->
|
||||
<reaction reversible="yes" id="0015">
|
||||
<equation>H + HO2 [=] O2 + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>4.480000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">1068.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 HO2:1</reactants>
|
||||
<products>H2:1 O2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0016 -->
|
||||
<reaction reversible="yes" id="0016">
|
||||
<equation>H + HO2 [=] 2 OH</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>8.400000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">635.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 HO2:1</reactants>
|
||||
<products>OH:2.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0017 -->
|
||||
<reaction reversible="yes" id="0017">
|
||||
<equation>H + H2O2 [=] HO2 + H2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.210000E+04</A>
|
||||
<b>2</b>
|
||||
<E units="cal/mol">5200.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 H2O2:1</reactants>
|
||||
<products>H2:1 HO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0018 -->
|
||||
<reaction reversible="yes" id="0018">
|
||||
<equation>H + H2O2 [=] OH + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.000000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">3600.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H:1.0 H2O2:1</reactants>
|
||||
<products>H2O:1 OH:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0019 -->
|
||||
<reaction reversible="yes" id="0019">
|
||||
<equation>OH + H2 [=] H + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.160000E+05</A>
|
||||
<b>1.51</b>
|
||||
<E units="cal/mol">3430.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2:1 OH:1.0</reactants>
|
||||
<products>H:1.0 H2O:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0020 -->
|
||||
<reaction reversible="yes" type="falloff" id="0020">
|
||||
<equation>2 OH (+ M) [=] H2O2 (+ M)</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>7.400000E+10</A>
|
||||
<b>-0.37</b>
|
||||
<E units="cal/mol">0.000000</E>
|
||||
</Arrhenius>
|
||||
<Arrhenius name="k0">
|
||||
<A>2.300000E+12</A>
|
||||
<b>-0.90000000000000002</b>
|
||||
<E units="cal/mol">-1700.000000</E>
|
||||
</Arrhenius>
|
||||
<efficiencies default="1.0">AR:0.7 H2:2 H2O:6 </efficiencies>
|
||||
<falloff type="Troe">0.7346 94 1756 5182 </falloff>
|
||||
</rateCoeff>
|
||||
<reactants>OH:2.0</reactants>
|
||||
<products>H2O2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0021 -->
|
||||
<reaction reversible="yes" id="0021">
|
||||
<equation>2 OH [=] O + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>3.570000E+01</A>
|
||||
<b>2.3999999999999999</b>
|
||||
<E units="cal/mol">-2110.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>OH:2.0</reactants>
|
||||
<products>H2O:1 O:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0022 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0022">
|
||||
<equation>OH + HO2 [=] O2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.450000E+10</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">-500.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:1 OH:1.0</reactants>
|
||||
<products>H2O:1 O2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0023 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0023">
|
||||
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>2.000000E+09</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">427.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2O2:1 OH:1.0</reactants>
|
||||
<products>H2O:1 HO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0024 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0024">
|
||||
<equation>OH + H2O2 [=] HO2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.700000E+15</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">29410.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>H2O2:1 OH:1.0</reactants>
|
||||
<products>H2O:1 HO2:1.0</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0025 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0025">
|
||||
<equation>2 HO2 [=] O2 + H2O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>1.300000E+08</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">-1630.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:2.0</reactants>
|
||||
<products>O2:1.0 H2O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0026 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0026">
|
||||
<equation>2 HO2 [=] O2 + H2O2</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>4.200000E+11</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">12000.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:2.0</reactants>
|
||||
<products>O2:1.0 H2O2:1</products>
|
||||
</reaction>
|
||||
|
||||
<!-- reaction 0027 -->
|
||||
<reaction duplicate="yes" reversible="yes" id="0027">
|
||||
<equation>OH + HO2 [=] O2 + H2O</equation>
|
||||
<rateCoeff>
|
||||
<Arrhenius>
|
||||
<A>5.000000E+12</A>
|
||||
<b>0</b>
|
||||
<E units="cal/mol">17330.000000</E>
|
||||
</Arrhenius>
|
||||
</rateCoeff>
|
||||
<reactants>HO2:1 OH:1.0</reactants>
|
||||
<products>H2O:1 O2:1.0</products>
|
||||
</reaction>
|
||||
</reactionData>
|
||||
</ctml>
|
||||
Loading…
Add table
Reference in a new issue