From deeb6198a03fa19086a351efbb762309d29e21bd Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Sat, 15 Oct 2016 21:11:56 -0400 Subject: [PATCH] [Test] Add test of clib --- test_problems/.gitignore | 1 + test_problems/SConscript | 17 +- test_problems/clib_test/clib_test.c | 100 +++++ test_problems/clib_test/output_blessed.txt | 478 +++++++++++++++++++++ 4 files changed, 593 insertions(+), 3 deletions(-) create mode 100644 test_problems/clib_test/clib_test.c create mode 100644 test_problems/clib_test/output_blessed.txt diff --git a/test_problems/.gitignore b/test_problems/.gitignore index 3a11cd09a..2671dc49d 100644 --- a/test_problems/.gitignore +++ b/test_problems/.gitignore @@ -43,6 +43,7 @@ cathermo/testIAPWSTripP/testIAPWSTripP cathermo/testWaterPDSS/testWaterPDSS cathermo/testWaterTP/testWaterSSTP cathermo/wtWater/wtWater +clib_test/clib_test cxx_ex/cxx_examples cxx_ex/eq1.csv cxx_ex/eq1.dat diff --git a/test_problems/SConscript b/test_problems/SConscript index 0407ddcca..9b373a8e6 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -33,7 +33,13 @@ else: localenv['ENV']['CANTERA_DATA'] = pjoin(os.getcwd(), '..', 'build', 'data') # Add build/lib in order to find Cantera shared library -localenv.PrependENVPath('LD_LIBRARY_PATH', Dir('#build/lib').abspath) +if env['OS'] == 'Windows' or env['OS'] == 'Cygwin': + localenv.PrependENVPath('PATH', Dir('#build/lib').abspath) +elif env['OS'] == 'Darwin': + localenv.PrependENVPath('DYLD_LIBRARY_PATH', Dir('#build/lib').abspath) +else: + localenv.PrependENVPath('LD_LIBRARY_PATH', Dir('#build/lib').abspath) + PASSED_FILES = {} @@ -125,14 +131,16 @@ class Test(object): return target class CompileAndTest(Test): - def __init__(self, testName, subdir, programName, blessedName, **kwargs): + def __init__(self, testName, subdir, programName, blessedName, libs=(), + **kwargs): self.extensions = kwargs.get('extensions') or ('cpp',) + self.libs = list(libs) Test.__init__(self, testName, subdir, programName, blessedName, **kwargs) def run(self, env): prog = env.Program(pjoin(self.subdir, self.programName), mglob(env, self.subdir, *self.extensions), - LIBS=cantera_libs) + LIBS=self.libs or cantera_libs) source = [prog] return Test.run(self, env, *source) @@ -276,6 +284,9 @@ Test('VCS-LiSi-verbose', 'VCSnonideal/LatticeSolid_LiSi', vcs_LiSi, 'verbose_ble artifacts=['vcs_equilibrate_res.csv', vcs_LiSi_name]) CompileAndTest('VPsilane_test', 'VPsilane_test', 'VPsilane_test', 'output_blessed.txt') +CompileAndTest('clib', 'clib_test', 'clib_test', 'output_blessed.txt', + extensions=['^clib_test.c'], libs=['cantera_shared']) + # Force explicitly-named tests to run even if SCons thinks they're up to date for command in COMMAND_LINE_TARGETS: if command.startswith('test-'): diff --git a/test_problems/clib_test/clib_test.c b/test_problems/clib_test/clib_test.c new file mode 100644 index 000000000..a425fb67f --- /dev/null +++ b/test_problems/clib_test/clib_test.c @@ -0,0 +1,100 @@ +// Include all clib headers to make sure all of them are C-compatible, even if +// we don't actually use all of them in this test. +#include "cantera/clib/ct.h" +#include "cantera/clib/ctfunc.h" +#include "cantera/clib/ctmultiphase.h" +#include "cantera/clib/ctonedim.h" +#include "cantera/clib/ctreactor.h" +#include "cantera/clib/ctrpath.h" +#include "cantera/clib/ctsurf.h" +#include "cantera/clib/ctxml.h" + +#include +#include + +int main(int argc, char** argv) +{ + int ret; + int xml_file = xml_get_XML_File("gri30.xml", 0); + assert(xml_file > 0); + + int phase_node = xml_findID(xml_file, "gri30_mix"); + assert(phase_node > 0); + + int thermo = thermo_newFromXML(phase_node); + assert(thermo > 0); + int nsp = thermo_nSpecies(thermo); + assert(nsp == 53); + + ret = thermo_setTemperature(thermo, 500); + assert(ret == 0); + ret = thermo_setPressure(thermo, 5 * 101325); + assert(ret == 0); + ret = thermo_setMoleFractionsByName(thermo, "CH4:1.0, O2:2.0, N2:7.52"); + assert(ret == 0); + + ret = thermo_equilibrate(thermo, "HP", 0, 1e-9, 50000, 1000, 0); + assert(ret == 0); + double T = thermo_temperature(thermo); + assert(T > 2200 && T < 2300); + + ret = thermo_print(thermo, 1, 0); + assert(ret == 0); + + int kin = kin_newFromXML(phase_node, thermo, 0, 0, 0, 0); + assert(kin > 0); + + size_t nr = kin_nReactions(kin); + assert(nr == 325 ); + + ret = thermo_setTemperature(thermo, T - 200); + assert(ret == 0); + + char buf [1000]; + double ropf[325]; + printf("\n Reaction Forward ROP\n"); + kin_getFwdRatesOfProgress(kin, 325, ropf); + size_t n; // declare this here for C89 compatibility + for (n = 0; n < nr; n++) { + kin_getReactionString(kin, n, 1000, buf); + printf("%35s %8.6e\n", buf, ropf[n]); + } + + printf("\n Species Mix diff coeff\n"); + int tran = trans_new("Mix", thermo, 0); + double dkm[53]; + trans_getMixDiffCoeffs(tran, 53, dkm); + int k; // declare this here for C89 compatibility + for (k = 0; k < nsp; k++) { + thermo_getSpeciesName(thermo, k, 1000, buf); + printf("%10s %8.6e\n", buf, dkm[k]); + } + + ret = thermo_setTemperature(thermo, 1050); + assert(ret == 0); + ret = thermo_setPressure(thermo, 5 * 101325); + assert(ret == 0); + ret = thermo_setMoleFractionsByName(thermo, "CH4:1.0, O2:2.0, N2:7.52"); + assert(ret == 0); + + printf("\ntime Temperature\n"); + int reactor = reactor_new(5); + int net = reactornet_new(); + ret = reactor_setThermoMgr(reactor, thermo); + assert(ret == 0); + ret = reactor_setKineticsMgr(reactor, kin); + assert(ret == 0); + ret = reactornet_addreactor(net, reactor); + assert(ret == 0); + + double t = 0.0; + while (t < 0.1 && ret == 0) { + double T = reactor_temperature(reactor); + t = reactornet_time(net); + printf("%.2e %.3f\n", t, T); + ret = reactornet_advance(net, t + 5e-3); + assert(ret == 0); + } + ct_appdelete(); + return 0; +} diff --git a/test_problems/clib_test/output_blessed.txt b/test_problems/clib_test/output_blessed.txt new file mode 100644 index 000000000..433225bcb --- /dev/null +++ b/test_problems/clib_test/output_blessed.txt @@ -0,0 +1,478 @@ + + gri30_mix: + + temperature 2288.59 K + pressure 36958.9 Pa + density 0.0529464 kg/m^3 + mean mol. weight 27.2595 amu + + 1 kg 1 kmol + ----------- ------------ + enthalpy -33317 -9.082e+05 J + internal energy -7.3136e+05 -1.994e+07 J + entropy 10281 2.803e+05 J/K + Gibbs function -2.3562e+07 -6.423e+08 J + heat capacity c_p 1518.3 4.139e+04 J/K + heat capacity c_v 1213.3 3.307e+04 J/K + + X Y Chem. Pot. / RT + ------------- ------------ ------------ + H2 0.00634893 0.000469512 -25.9846 + H 0.00120416 4.45248e-05 -12.9923 + O 0.000692933 0.000406702 -17.5375 + O2 0.00812677 0.00953967 -35.075 + OH 0.00534466 0.00333456 -30.5298 + H2O 0.177919 0.117583 -43.5221 + HO2 7.12334e-07 8.62518e-07 -48.0673 + H2O2 4.18986e-08 5.22814e-08 -61.0596 + C 1.66263e-16 7.32583e-17 -21.6172 + CH 1.67895e-17 8.01855e-18 -34.6095 + CH2 2.86976e-17 1.47668e-17 -47.6018 + CH2(S) 1.83739e-18 9.45464e-19 -47.6018 + CH3 1.00965e-16 5.56868e-17 -60.5941 + CH4 2.84478e-17 1.67421e-17 -73.5863 + CO 0.0155285 0.0159563 -39.1547 + CO2 0.0782429 0.126321 -56.6922 + HCO 1.37906e-09 1.46804e-09 -52.147 + CH2O 1.4621e-11 1.6105e-11 -65.1393 + CH2OH 4.20844e-17 4.7912e-17 -78.1316 + CH3O 7.04406e-19 8.01947e-19 -78.1316 + CH3OH 2.15305e-18 2.53079e-18 -91.1239 + C2H 1.64723e-23 1.5125e-23 -56.2266 + C2H2 1.98451e-21 1.89558e-21 -69.2189 + C2H3 1.32359e-26 1.31321e-26 -82.2112 + C2H4 7.65247e-27 7.87543e-27 -95.2035 + C2H5 7.31874e-32 7.80259e-32 -108.196 + C2H6 3.15064e-33 3.47543e-33 -121.188 + HCCO 1.07377e-19 1.61616e-19 -73.7642 + CH2CO 8.15462e-20 1.25753e-19 -86.7565 + HCCOH 9.75191e-23 1.50385e-22 -86.7565 + N 4.80889e-08 2.47095e-08 -14.3773 + NH 5.31191e-09 2.92583e-09 -27.3696 + NH2 1.31927e-09 7.75438e-10 -40.3619 + NH3 2.10679e-09 1.31623e-09 -53.3542 + NNH 8.71066e-10 9.27367e-10 -41.7469 + NO 0.00285875 0.0031468 -31.9148 + NO2 3.86799e-07 6.52795e-07 -49.4523 + N2O 9.11744e-08 1.47209e-07 -46.2921 + HNO 4.18466e-08 4.76103e-08 -44.9071 + CN 2.00149e-13 1.91031e-13 -35.9945 + HCN 2.9036e-11 2.87869e-11 -48.9868 + H2CN 7.81266e-18 8.03452e-18 -61.9791 + HCNN 1.97096e-21 2.96678e-21 -63.3641 + HCNO 1.31365e-16 2.07339e-16 -66.5243 + HOCN 1.09528e-12 1.72873e-12 -66.5243 + HNCO 3.22006e-10 5.08239e-10 -66.5243 + NCO 2.33885e-11 3.60505e-11 -53.532 + N2 0.703732 0.723196 -28.7546 + AR 0 0 + C3H7 1.94374e-47 3.07243e-47 -155.798 + C3H8 7.88255e-49 1.27512e-48 -168.79 + CH2CHO 3.00614e-25 4.74696e-25 -99.7488 + CH3CHO 3.59111e-26 5.80346e-26 -112.741 + + + Reaction Forward ROP + 2 O + M <=> O2 + M 7.653257e-07 + H + O + M <=> OH + M 2.900959e-06 + H2 + O <=> H + OH 1.307090e-01 + HO2 + O <=> O2 + OH 3.724270e-05 + H2O2 + O <=> HO2 + OH 1.755112e-06 + CH + O <=> CO + H 2.501732e-15 + CH2 + O <=> H + HCO 6.001534e-15 + CH2(S) + O <=> CO + H2 7.204780e-17 + CH2(S) + O <=> H + HCO 7.204780e-17 + CH3 + O <=> CH2O + H 1.335519e-14 + CH4 + O <=> CH3 + OH 9.117330e-16 + CO + O (+M) <=> CO2 (+M) 4.402469e-05 + HCO + O <=> CO + OH 1.081514e-07 + HCO + O <=> CO2 + H 1.081514e-07 + CH2O + O <=> HCO + OH 6.352601e-10 + CH2OH + O <=> CH2O + OH 1.100142e-15 + CH3O + O <=> CH2O + OH 1.841410e-17 + CH3OH + O <=> CH2OH + OH 2.062838e-16 + CH3OH + O <=> CH3O + OH 4.372848e-17 + C2H + O <=> CH + CO 2.153032e-21 + C2H2 + O <=> H + HCCO 1.932889e-19 + C2H2 + O <=> C2H + OH 4.650246e-21 + C2H2 + O <=> CH2 + CO 9.936484e-20 + C2H3 + O <=> CH2CO + H 1.038008e-24 + C2H4 + O <=> CH3 + HCO 2.820643e-25 + C2H5 + O <=> CH2O + CH3 4.285598e-30 + C2H6 + O <=> C2H5 + OH 4.443533e-31 + HCCO + O <=> 2 CO + H 2.806963e-17 + CH2CO + O <=> HCCO + OH 3.101890e-19 + CH2CO + O <=> CH2 + CO2 2.694682e-19 + CO + O2 <=> CO2 + O 1.185568e-05 + CH2O + O2 <=> HCO + HO2 2.924228e-12 + H + O2 + M <=> HO2 + M 4.077475e-05 + H + 2 O2 <=> HO2 + O2 9.266647e-07 + H + H2O + O2 <=> H2O + HO2 4.307560e-04 + H + N2 + O2 <=> HO2 + N2 1.003048e-04 + AR + H + O2 <=> AR + HO2 0.000000e+00 + H + O2 <=> O + OH 9.565855e-02 + 2 H + M <=> H2 + M 3.751700e-06 + 2 H + H2 <=> 2 H2 6.185240e-08 + 2 H + H2O <=> H2 + H2O 8.033108e-06 + CO2 + 2 H <=> CO2 + H2 1.048162e-07 + H + OH + M <=> H2O + M 3.495649e-04 + H + HO2 <=> H2O + O 1.092908e-05 + H + HO2 <=> H2 + O2 1.120805e-04 + H + HO2 <=> 2 OH 2.332596e-04 + H + H2O2 <=> H2 + HO2 2.870070e-06 + H + H2O2 <=> H2O + OH 7.995094e-07 + CH + H <=> C + H2 1.258474e-14 + CH2 + H (+M) <=> CH3 (+M) 2.062985e-17 + CH2(S) + H <=> CH + H2 2.504061e-16 + CH3 + H (+M) <=> CH4 (+M) 3.156062e-16 + CH4 + H <=> CH3 + H2 1.495542e-15 + H + HCO (+M) <=> CH2O (+M) 1.316362e-10 + H + HCO <=> CO + H2 4.598341e-07 + CH2O + H (+M) <=> CH2OH (+M) 4.608352e-13 + CH2O + H (+M) <=> CH3O (+M) 1.436671e-14 + CH2O + H <=> H2 + HCO 3.999572e-09 + CH2OH + H (+M) <=> CH3OH (+M) 3.184687e-18 + CH2OH + H <=> CH2O + H2 3.823606e-15 + CH2OH + H <=> CH3 + OH 4.859015e-15 + CH2OH + H <=> CH2(S) + H2O 2.720828e-15 + CH3O + H (+M) <=> CH3OH (+M) 3.693492e-20 + CH3O + H <=> CH2OH + H 2.153915e-17 + CH3O + H <=> CH2O + H2 6.399924e-17 + CH3O + H <=> CH3 + OH 2.252539e-16 + CH3O + H <=> CH2(S) + H2O 1.116651e-16 + CH3OH + H <=> CH2OH + H2 4.818660e-16 + CH3OH + H <=> CH3O + H2 1.190492e-16 + C2H + H (+M) <=> C2H2 (+M) 3.080850e-23 + C2H2 + H (+M) <=> C2H3 (+M) 1.053742e-22 + C2H3 + H (+M) <=> C2H4 (+M) 1.653736e-26 + C2H3 + H <=> C2H2 + H2 1.803827e-24 + C2H4 + H (+M) <=> C2H5 (+M) 4.671649e-28 + C2H4 + H <=> C2H3 + H2 6.050558e-25 + C2H5 + H (+M) <=> C2H6 (+M) 1.197207e-31 + C2H5 + H <=> C2H4 + H2 6.649480e-31 + C2H6 + H <=> C2H5 + H2 5.447699e-31 + H + HCCO <=> CH2(S) + CO 4.877878e-17 + CH2CO + H <=> H2 + HCCO 2.695198e-18 + CH2CO + H <=> CH3 + CO 1.832754e-18 + H + HCCOH <=> CH2CO + H 4.430075e-21 + CO + H2 (+M) <=> CH2O (+M) 2.668780e-11 + H2 + OH <=> H + H2O 1.246749e+00 + 2 OH (+M) <=> H2O2 (+M) 1.009041e-03 + 2 OH <=> H2O + O 5.937126e-01 + HO2 + OH <=> H2O + O2 2.349239e-04 + H2O2 + OH <=> H2O + HO2 1.524421e-06 + H2O2 + OH <=> H2O + HO2 1.201709e-03 + C + OH <=> CO + H 1.676187e-13 + CH + OH <=> H + HCO 1.015585e-14 + CH2 + OH <=> CH2O + H 1.157261e-14 + CH2 + OH <=> CH + H2O 1.384427e-14 + CH2(S) + OH <=> CH2O + H 1.111424e-15 + CH3 + OH (+M) <=> CH3OH (+M) 2.280339e-16 + CH3 + OH <=> CH2 + H2O 6.332018e-15 + CH3 + OH <=> CH2(S) + H2O 3.316962e-14 + CH4 + OH <=> CH3 + H2O 5.544959e-15 + CO + OH <=> CO2 + H 1.748831e-01 + HCO + OH <=> CO + H2O 1.390305e-06 + CH2O + OH <=> H2O + HCO 9.311672e-09 + CH2OH + OH <=> CH2O + H2O 4.242755e-15 + CH3O + OH <=> CH2O + H2O 7.101494e-17 + CH3OH + OH <=> CH2OH + H2O 3.338664e-16 + CH3OH + OH <=> CH3O + H2O 8.311851e-16 + C2H + OH <=> H + HCCO 6.642624e-21 + C2H2 + OH <=> CH2CO + H 9.652498e-21 + C2H2 + OH <=> H + HCCOH 3.370445e-20 + C2H2 + OH <=> C2H + H2O 2.016564e-19 + C2H2 + OH <=> CH3 + CO 5.954459e-22 + C2H3 + OH <=> C2H2 + H2O 1.334377e-24 + C2H4 + OH <=> C2H3 + H2O 1.326691e-24 + C2H6 + OH <=> C2H5 + H2O 1.990720e-30 + CH2CO + OH <=> H2O + HCCO 7.616318e-18 + 2 HO2 <=> H2O2 + O2 3.685593e-10 + 2 HO2 <=> H2O2 + O2 4.462691e-08 + CH2 + HO2 <=> CH2O + OH 1.542394e-18 + CH3 + HO2 <=> CH4 + O2 2.713267e-19 + CH3 + HO2 <=> CH3O + OH 1.025615e-17 + CO + HO2 <=> CO2 + OH 2.123656e-05 + CH2O + HO2 <=> H2O2 + HCO 5.327635e-14 + C + O2 <=> CO + O 2.573399e-13 + C + CH2 <=> C2H + H 9.000103e-28 + C + CH3 <=> C2H2 + H 3.166466e-27 + CH + O2 <=> HCO + O 3.453947e-14 + CH + H2 <=> CH2 + H 2.052934e-14 + CH + H2O <=> CH2O + H 7.718548e-14 + CH + CH2 <=> C2H2 + H 7.270764e-29 + CH + CH3 <=> C2H3 + H 1.918530e-28 + CH + CH4 <=> C2H4 + H 1.081123e-28 + CH + CO (+M) <=> HCCO (+M) 1.700875e-17 + CH + CO2 <=> CO + HCO 2.096186e-14 + CH + CH2O <=> CH2CO + H 9.918205e-23 + CH + HCCO <=> C2H2 + CO 3.400591e-31 + CH2 + O2 => CO + H + OH 3.064873e-15 + CH2 + H2 <=> CH3 + H 2.626173e-16 + 2 CH2 <=> C2H2 + H2 2.796724e-28 + CH2 + CH3 <=> C2H4 + H 4.372338e-28 + CH2 + CH4 <=> 2 CH3 4.506230e-30 + CH2 + CO (+M) <=> CH2CO (+M) 1.874088e-17 + CH2 + HCCO <=> C2H3 + CO 3.487483e-31 + CH2(S) + N2 <=> CH2 + N2 6.332193e-14 + AR + CH2(S) <=> AR + CH2 0.000000e+00 + CH2(S) + O2 <=> CO + H + OH 1.577302e-15 + CH2(S) + O2 <=> CO + H2O 6.759864e-16 + CH2(S) + H2 <=> CH3 + H 3.080613e-15 + CH2(S) + H2O (+M) <=> CH3OH (+M) 1.506206e-16 + CH2(S) + H2O <=> CH2 + H2O 3.699837e-14 + CH2(S) + CH3 <=> C2H4 + H 9.634647e-30 + CH2(S) + CH4 <=> 2 CH3 3.619522e-30 + CH2(S) + CO <=> CH2 + CO 9.687498e-16 + CH2(S) + CO2 <=> CH2 + CO2 3.796485e-15 + CH2(S) + CO2 <=> CH2O + CO 7.592970e-15 + C2H6 + CH2(S) <=> C2H5 + CH3 9.973520e-46 + CH3 + O2 <=> CH3O + O 7.125401e-17 + CH3 + O2 <=> CH2O + OH 5.353244e-17 + CH3 + H2O2 <=> CH4 + HO2 1.779032e-20 + 2 CH3 (+M) <=> C2H6 (+M) 9.447116e-30 + 2 CH3 <=> C2H5 + H 4.393990e-29 + CH3 + HCO <=> CH4 + CO 1.390946e-20 + CH2O + CH3 <=> CH4 + HCO 9.605743e-24 + CH3 + CH3OH <=> CH2OH + CH4 2.141211e-31 + CH3 + CH3OH <=> CH3O + CH4 7.137371e-32 + C2H4 + CH3 <=> C2H3 + CH4 3.145362e-40 + C2H6 + CH3 <=> C2H5 + CH4 3.551824e-46 + H2O + HCO <=> CO + H + H2O 1.106203e-05 + HCO + M <=> CO + H + M 7.087880e-06 + HCO + O2 <=> CO + HO2 5.164225e-07 + CH2OH + O2 <=> CH2O + HO2 1.869711e-14 + CH3O + O2 <=> CH2O + HO2 3.681890e-16 + C2H + O2 <=> CO + HCO 6.057725e-21 + C2H + H2 <=> C2H2 + H 1.348224e-20 + C2H3 + O2 <=> CH2O + HCO 3.534841e-25 + C2H4 (+M) <=> C2H2 + H2 (+M) 1.105432e-25 + C2H5 + O2 <=> C2H4 + HO2 7.409647e-31 + HCCO + O2 <=> 2 CO + OH 8.575374e-18 + 2 HCCO <=> C2H2 + 2 CO 4.349659e-34 + N + NO <=> N2 + O 1.285509e-05 + N + O2 <=> NO + O 5.788241e-06 + N + OH <=> H + NO 2.969304e-05 + N2O + O <=> N2 + O2 2.467123e-08 + N2O + O <=> 2 NO 2.613529e-08 + H + N2O <=> N2 + OH 1.695661e-06 + N2O + OH <=> HO2 + N2 2.300286e-08 + N2O (+M) <=> N2 + O (+M) 5.007254e-07 + HO2 + NO <=> NO2 + OH 1.819725e-05 + NO + O + M <=> NO2 + M 6.356668e-05 + NO2 + O <=> NO + O2 4.178207e-06 + H + NO2 <=> NO + OH 2.126722e-04 + NH + O <=> H + NO 5.554410e-07 + H + NH <=> H2 + N 7.131676e-07 + NH + OH <=> H + HNO 2.142087e-06 + NH + OH <=> H2O + N 2.063762e-06 + NH + O2 <=> HNO + O 6.840113e-08 + NH + O2 <=> NO + OH 1.942360e-08 + N + NH <=> H + N2 1.445516e-11 + H2O + NH <=> H2 + HNO 2.534562e-06 + NH + NO <=> N2 + OH 2.132807e-07 + NH + NO <=> H + N2O 6.705376e-07 + NH2 + O <=> NH + OH 1.034619e-08 + NH2 + O <=> H + HNO 1.345005e-07 + H + NH2 <=> H2 + NH 9.949122e-08 + NH2 + OH <=> H2O + NH 2.552953e-07 + NNH <=> H + N2 5.583201e-04 + NNH + M <=> H + N2 + M 1.100127e-04 + NNH + O2 <=> HO2 + N2 1.335290e-07 + NNH + O <=> N2 + OH 5.692702e-08 + NNH + O <=> NH + NO 1.593957e-07 + H + NNH <=> H2 + N2 1.978530e-07 + NNH + OH <=> H2O + N2 3.512672e-07 + CH3 + NNH <=> CH4 + N2 8.294684e-21 + H + NO + M <=> HNO + M 7.772317e-05 + HNO + O <=> NO + OH 2.734812e-06 + H + HNO <=> H2 + NO 3.584732e-05 + HNO + OH <=> H2O + NO 2.800820e-05 + HNO + O2 <=> HO2 + NO 5.596547e-07 + CN + O <=> CO + N 4.028756e-11 + CN + OH <=> H + NCO 1.614245e-10 + CN + H2O <=> HCN + OH 1.781157e-10 + CN + O2 <=> NCO + O 4.189061e-11 + CN + H2 <=> H + HCN 1.121400e-10 + NCO + O <=> CO + NO 1.436806e-09 + H + NCO <=> CO + NH 5.737443e-09 + NCO + OH <=> CO + H + NO 1.178961e-09 + N + NCO <=> CO + N2 8.486215e-14 + NCO + O2 <=> CO2 + NO 1.158315e-11 + NCO + M <=> CO + N + M 1.197865e-10 + NCO + NO <=> CO + N2O 3.605473e-10 + NCO + NO <=> CO2 + N2 1.812112e-10 + HCN + M <=> CN + H + M 1.415828e-14 + HCN + O <=> H + NCO 2.698186e-10 + HCN + O <=> CO + NH 6.738819e-11 + HCN + O <=> CN + OH 8.598738e-11 + HCN + OH <=> H + HOCN 1.409855e-10 + HCN + OH <=> H + HNCO 1.754396e-11 + HCN + OH <=> CO + NH2 3.378250e-12 + H + HCN (+M) <=> H2CN (+M) 2.319872e-13 + H2CN + N <=> CH2 + N2 7.722823e-20 + C + N2 <=> CN + N 4.253412e-16 + CH + N2 <=> HCN + N 9.085376e-16 + CH + N2 (+M) <=> HCNN (+M) 5.016635e-17 + CH2 + N2 <=> HCN + NH 1.376174e-20 + CH2(S) + N2 <=> HCN + NH 7.705005e-23 + C + NO <=> CN + O 3.406927e-14 + C + NO <=> CO + N 5.200046e-14 + CH + NO <=> HCN + O 7.423960e-15 + CH + NO <=> H + NCO 2.933370e-15 + CH + NO <=> HCO + N 4.454376e-15 + CH2 + NO <=> H + HNCO 1.852394e-15 + CH2 + NO <=> HCN + OH 3.826777e-16 + CH2 + NO <=> H + HCNO 6.525366e-16 + CH2(S) + NO <=> H + HNCO 1.186016e-16 + CH2(S) + NO <=> HCN + OH 2.450137e-17 + CH2(S) + NO <=> H + HCNO 4.177938e-17 + CH3 + NO <=> H2O + HCN 1.013167e-16 + CH3 + NO <=> H2CN + OH 5.769099e-18 + HCNN + O <=> CO + H + N2 1.133515e-19 + HCNN + O <=> HCN + NO 1.030468e-20 + HCNN + O2 <=> HCO + N2 + O 7.251252e-19 + HCNN + OH <=> H + HCO + N2 4.768863e-19 + H + HCNN <=> CH2 + N2 8.953622e-19 + HNCO + O <=> CO2 + NH 5.104886e-10 + HNCO + O <=> CO + HNO 5.121263e-13 + HNCO + O <=> NCO + OH 1.201238e-09 + H + HNCO <=> CO + NH2 5.800864e-09 + H + HNCO <=> H2 + NCO 1.242567e-09 + HNCO + OH <=> H2O + NCO 8.590455e-09 + HNCO + OH <=> CO2 + NH2 8.590455e-10 + HNCO + M <=> CO + NH + M 3.877403e-11 + H + HCNO <=> H + HNCO 3.229258e-15 + H + HCNO <=> HCN + OH 3.827405e-16 + H + HCNO <=> CO + NH2 1.636650e-16 + H + HOCN <=> H + HNCO 2.681043e-10 + HCCO + NO <=> CO + HCNO 1.042234e-17 + CH3 + N <=> H + H2CN 9.742803e-19 + CH3 + N <=> H2 + HCN 2.179969e-19 + H + NH3 <=> H2 + NH2 4.400425e-08 + NH3 + OH <=> H2O + NH2 3.459241e-07 + NH3 + O <=> NH2 + OH 3.010419e-08 + CO2 + NH <=> CO + HNO 4.940560e-07 + CN + NO2 <=> NCO + NO 5.277473e-15 + NCO + NO2 <=> CO2 + N2O 1.314551e-13 + CO2 + N <=> CO + NO 2.797934e-06 + CH3 + O => CO + H + H2 8.894663e-15 + C2H4 + O <=> CH2CHO + H 1.511864e-25 + C2H5 + O <=> CH3CHO + H 2.096882e-29 + HO2 + OH <=> H2O + O2 1.103654e-03 + CH3 + OH => CH2O + H2 1.136016e-15 + CH + H2 (+M) <=> CH3 (+M) 2.190815e-17 + CH2 + O2 => CO2 + 2 H 3.555253e-15 + CH2 + O2 <=> CH2O + O 1.471139e-15 + 2 CH2 => C2H2 + 2 H 4.400368e-29 + CH2(S) + H2O => CH2O + H2 7.122711e-16 + C2H3 + O2 <=> CH2CHO + O 1.125526e-24 + C2H3 + O2 <=> C2H2 + HO2 1.316986e-25 + CH3CHO + O <=> CH2CHO + OH 3.546361e-25 + CH3CHO + O => CH3 + CO + OH 3.546361e-25 + CH3CHO + O2 => CH3 + CO + HO2 2.653201e-27 + CH3CHO + H <=> CH2CHO + H2 1.329468e-24 + CH3CHO + H => CH3 + CO + H2 1.329468e-24 + CH3CHO + OH => CH3 + CO + H2O 5.881815e-24 + CH3CHO + HO2 => CH3 + CO + H2O2 1.642539e-29 + CH3 + CH3CHO => CH3 + CH4 + CO 6.718731e-39 + CH2CO + H (+M) <=> CH2CHO (+M) 1.464360e-20 + CH2CHO + O => CH2 + CO2 + H 1.178766e-22 + CH2CHO + O2 => CH2O + CO + OH 1.668177e-25 + CH2CHO + O2 => 2 HCO + OH 2.165865e-25 + CH2CHO + H <=> CH3 + HCO 3.004368e-23 + CH2CHO + H <=> CH2CO + H2 1.502184e-23 + CH2CHO + OH <=> CH2CO + H2O 7.273553e-23 + CH2CHO + OH <=> CH2OH + HCO 1.824449e-22 + C2H5 + CH3 (+M) <=> C3H8 (+M) 2.274319e-45 + C3H8 + O <=> C3H7 + OH 1.282095e-46 + C3H8 + H <=> C3H7 + H2 2.512187e-46 + C3H8 + OH <=> C3H7 + H2O 3.792382e-46 + C3H7 + H2O2 <=> C3H8 + HO2 8.669748e-52 + C3H8 + CH3 <=> C3H7 + CH4 6.339326e-62 + C2H4 + CH3 (+M) <=> C3H7 (+M) 8.418320e-44 + C3H7 + O <=> C2H5 + CH2O 4.898269e-45 + C3H7 + H (+M) <=> C3H8 (+M) 6.877373e-49 + C3H7 + H <=> C2H5 + CH3 5.393049e-45 + C3H7 + OH <=> C2H5 + CH2OH 9.445213e-45 + C3H7 + HO2 <=> C3H8 + O2 1.174180e-50 + C3H7 + HO2 => C2H5 + CH2O + OH 1.258855e-48 + C3H7 + CH3 <=> 2 C2H5 1.235879e-59 + + Species Mix diff coeff + H2 6.155732e-03 + H 1.028687e-02 + O 2.644035e-03 + O2 1.718867e-03 + OH 2.594873e-03 + H2O 2.325199e-03 + HO2 1.708908e-03 + H2O2 1.697347e-03 + C 2.475287e-03 + CH 2.827954e-03 + CH2 1.925934e-03 + CH2(S) 1.925934e-03 + CH3 1.882930e-03 + CH4 1.872398e-03 + CO 1.695588e-03 + CO2 1.345344e-03 + HCO 1.492673e-03 + CH2O 1.480443e-03 + CH2OH 1.446006e-03 + CH3O 1.446006e-03 + CH3OH 1.445913e-03 + C2H 1.451742e-03 + C2H2 1.436994e-03 + C2H3 1.423204e-03 + C2H4 1.424474e-03 + C2H5 1.306406e-03 + C2H6 1.295733e-03 + HCCO 2.139576e-03 + CH2CO 1.253310e-03 + HCCOH 1.253310e-03 + N 2.349981e-03 + NH 2.786903e-03 + NH2 2.728642e-03 + NH3 2.106228e-03 + NNH 1.652976e-03 + NO 1.681745e-03 + NO2 1.499601e-03 + N2O 1.361624e-03 + HNO 1.707438e-03 + CN 1.664537e-03 + HCN 1.483984e-03 + H2CN 1.470490e-03 + HCNN 2.139543e-03 + HCNO 1.367642e-03 + HOCN 1.367642e-03 + HNCO 1.367642e-03 + NCO 1.374045e-03 + N2 1.738346e-03 + AR 1.670854e-03 + C3H7 1.008558e-03 + C3H8 1.004049e-03 + CH2CHO 1.247478e-03 + CH3CHO 1.241885e-03 + +time Temperature +0.00e+00 1050.000 +5.00e-03 1050.063 +1.00e-02 1050.192 +1.50e-02 1050.361 +2.00e-02 1050.578 +2.50e-02 1050.858 +3.00e-02 1051.216 +3.50e-02 1051.680 +4.00e-02 1052.286 +4.50e-02 1053.088 +5.00e-02 1054.174 +5.50e-02 1055.692 +6.00e-02 1057.919 +6.50e-02 1061.450 +7.00e-02 1067.905 +7.50e-02 1084.643 +8.00e-02 2894.008 +8.50e-02 2894.004 +9.00e-02 2894.004 +9.50e-02 2894.004 +1.00e-01 2894.004