From 13e188381d44cc437a4f02ddc6101d0bc4f3a350 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Thu, 26 Jul 2012 20:49:18 +0000 Subject: [PATCH] Moved ck2cti tests to the Python test suite --- .../data/soot-therm.dat | 0 .../ck2cti_test => test/data}/soot.inp | 0 test/data/soot.xml | 290 +++ test/python/testConvert.py | 28 +- test_problems/SConscript | 12 - test_problems/ck2cti_test/Makefile.am | 3 - test_problems/ck2cti_test/gri30.inp | 663 ------ test_problems/ck2cti_test/gri30_tran.dat | 110 - test_problems/ck2cti_test/gri30a_blessed.cti | 2094 ----------------- test_problems/ck2cti_test/soot_blessed.cti | 174 -- 10 files changed, 314 insertions(+), 3060 deletions(-) rename test_problems/ck2cti_test/therm_soot.dat => test/data/soot-therm.dat (100%) rename {test_problems/ck2cti_test => test/data}/soot.inp (100%) create mode 100644 test/data/soot.xml delete mode 100644 test_problems/ck2cti_test/Makefile.am delete mode 100644 test_problems/ck2cti_test/gri30.inp delete mode 100644 test_problems/ck2cti_test/gri30_tran.dat delete mode 100644 test_problems/ck2cti_test/gri30a_blessed.cti delete mode 100644 test_problems/ck2cti_test/soot_blessed.cti diff --git a/test_problems/ck2cti_test/therm_soot.dat b/test/data/soot-therm.dat similarity index 100% rename from test_problems/ck2cti_test/therm_soot.dat rename to test/data/soot-therm.dat diff --git a/test_problems/ck2cti_test/soot.inp b/test/data/soot.inp similarity index 100% rename from test_problems/ck2cti_test/soot.inp rename to test/data/soot.inp diff --git a/test/data/soot.xml b/test/data/soot.xml new file mode 100644 index 000000000..8c2b29d8d --- /dev/null +++ b/test/data/soot.xml @@ -0,0 +1,290 @@ + + + + + + + H O C + + H H2 C6H5 A1C2HJ2 C10H7J1 C10H7J2 A2CH2-1 A2CH2-2 BIN5 BIN6 + + + + 300.0 + 101325.0 + + + + + + + + + + + + H:1 + 120186 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 2.547162000E+04, -4.601176000E-01 + + + + 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 0.000000000E+00, 2.547162000E+04, -4.601176000E-01 + + + + + + + H:2 + 121286 + + + + 3.298124000E+00, 8.249441000E-04, -8.143015000E-07, -9.475434000E-11, + 4.134872000E-13, -1.012520900E+03, -3.294094000E+00 + + + + 2.991423000E+00, 7.000644000E-04, -5.633828000E-08, -9.231578000E-12, + 1.582751900E-15, -8.350340000E+02, -1.355110100E+00 + + + + + + + H:5 C:6 + HR 4/99 BLYP00 + + + + -4.793638380E+00, 6.412562610E-02, -5.630883460E-05, 2.506284170E-08, + -4.436807660E-12, 3.979406320E+04, 4.470408790E+01 + + + + 1.391132310E+01, 1.445104770E-02, -4.976431430E-06, 7.763502000E-10, + -4.520096990E-14, 3.393708880E+04, -5.356390960E+01 + + + + + + + H:5 C:8 + HR 6/99 BLYP00 + + + + -1.499297380E+00, 7.018914960E-02, -6.294299100E-05, 2.850738270E-08, + -5.111373130E-12, 6.594948230E+04, 3.158383590E+01 + + + + 1.883703820E+01, 1.524455220E-02, -5.224695960E-06, 8.125188740E-10, + -4.720451780E-14, 5.968219960E+04, -7.491075920E+01 + + + + + + + H:7 C:10 + TB 1/99 BLYP00 + + + + -7.742694270E+00, 1.042209410E-01, -9.250768990E-05, 4.124035440E-08, + -7.281996430E-12, 4.720571550E+04, 5.864848150E+01 + + + + 2.321348370E+01, 2.192451320E-02, -7.578010310E-06, 1.185265640E-09, + -6.913694060E-14, 3.754562740E+04, -1.039113780E+02 + + + + + + + H:7 C:10 + TB 1/99 BLYP00 + + + + -7.718983950E+00, 1.042758540E-01, -9.267416540E-05, 4.137673460E-08, + -7.317379310E-12, 4.732258710E+04, 5.845969820E+01 + + + + 2.323565500E+01, 2.191685750E-02, -7.577776120E-06, 1.185474560E-09, + -6.915887670E-14, 3.766623060E+04, -1.040742000E+02 + + + + + + + H:9 C:11 + HR 6/99 BLYP + + + + -9.425613210E+00, 1.269562970E-01, -1.192532180E-04, 5.698891640E-08, + -1.078178480E-11, 2.903418510E+04, 6.567505200E+01 + + + + 2.675911430E+01, 2.669443660E-02, -9.346725120E-06, 1.474113010E-09, + -8.646945730E-14, 1.791637080E+04, -1.232913720E+02 + + + + + + + H:9 C:11 + HR 6/99 BLYP + + + + -9.371639160E+00, 1.273376200E-01, -1.203193190E-04, 5.786705340E-08, + -1.101076650E-11, 2.912242350E+04, 6.530015800E+01 + + + + 2.678379930E+01, 2.670917350E-02, -9.359728130E-06, 1.476968370E-09, + -8.666913390E-14, 1.803615800E+04, -1.233920420E+02 + + + + + + + H:144 C:388 + PYRENE + + + + -1.297589800E+01, 1.637900640E-01, -1.438511660E-04, 6.310579150E-08, + -1.095680470E-11, 2.488663990E+04, 7.949504740E+01 + + + + 3.658396770E+01, 3.367641020E-02, -1.167839380E-05, 1.830774660E-09, + -1.069637770E-13, 9.298094830E+03, -1.812720700E+02 + + + + + + + H:264 C:778 + PYRENE + + + + -1.297589800E+01, 1.637900640E-01, -1.438511660E-04, 6.310579150E-08, + -1.095680470E-11, 2.488663990E+04, 7.949504740E+01 + + + + 3.658396770E+01, 3.367641020E-02, -1.167839380E-05, 1.830774660E-09, + -1.069637770E-13, 9.298094830E+03, -1.812720700E+02 + + + + + + + + + C6H5 + BIN5 =] 0.984615 BIN5 + 0.0153846 BIN6 + 1.0769 H2 + H + + + 5.620000E+09 + 0.5 + 0.000000 + + + BIN5:1 C6H5:1.0 + BIN5:0.984615 H2:1.0769 BIN6:0.0153846 H:1 + + + + + A1C2HJ2 + BIN5 =] 0.979487 BIN5 + 0.0205128 BIN6 + 0.7692 H2 + H + + + 5.100000E+09 + 0.5 + 0.000000 + + + A1C2HJ2:1.0 BIN5:1 + BIN5:0.979487 H2:0.7692 BIN6:0.0205128 H:1 + + + + + C10H7J1 + BIN5 =] 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H + + + 4.720000E+09 + 0.5 + 0.000000 + + + BIN5:1 C10H7J1:1.0 + BIN5:0.974359 H2:1.4615 BIN6:0.025641 H:1 + + + + + C10H7J2 + BIN5 =] 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H + + + 4.720000E+09 + 0.5 + 0.000000 + + + C10H7J2:1.0 BIN5:1 + BIN5:0.974359 H2:1.4615 BIN6:0.025641 H:1 + + + + + A2CH2-1 + BIN5 =] 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H + + + 4.560000E+09 + 0.5 + 0.000000 + + + BIN5:1 A2CH2-1:1.0 + BIN5:0.971795 H2:2.3077 BIN6:0.0282051 H:1 + + + + + A2CH2-2 + BIN5 =] 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H + + + 4.560000E+09 + 0.5 + 0.000000 + + + BIN5:1 A2CH2-2:1.0 + BIN5:0.971795 H2:2.3077 BIN6:0.0282051 H:1 + + + diff --git a/test/python/testConvert.py b/test/python/testConvert.py index d39b6f817..f84b69d40 100644 --- a/test/python/testConvert.py +++ b/test/python/testConvert.py @@ -6,6 +6,20 @@ import ck2cti import Cantera as ct class chemkinConverterTest(unittest.TestCase): + def checkConversion(self, refFile, testFile): + ref = ct.IdealGasMix(refFile) + gas = ct.IdealGasMix(testFile) + + self.assertEqual(ref.elementNames(), gas.elementNames()) + self.assertEqual(ref.speciesNames(), gas.speciesNames()) + self.assertTrue((ref.reactantStoichCoeffs() == gas.reactantStoichCoeffs()).all()) + + compositionA = [[ref.nAtoms(i,j) for j in range(ref.nElements())] + for i in range(ref.nSpecies())] + compositionB = [[gas.nAtoms(i,j) for j in range(gas.nElements())] + for i in range(gas.nSpecies())] + self.assertEqual(compositionA, compositionB) + def test_gri30(self): if os.path.exists('gri30_test.cti'): os.remove('gri30_test.cti') @@ -14,11 +28,17 @@ class chemkinConverterTest(unittest.TestCase): transportFile='../../data/transport/gri30_tran.dat', outName='gri30_test.cti', quiet=True) - ref = ct.IdealGasMix('gri30.xml') - gas = ct.IdealGasMix('gri30_test.cti') + self.checkConversion('gri30.xml', 'gri30_test.cti') - self.assertEqual(ref.speciesNames(), gas.speciesNames()) - self.assertTrue((ref.reactantStoichCoeffs() == gas.reactantStoichCoeffs()).all()) + def test_soot(self): + if os.path.exists('soot_test.cti'): + os.remove('soot_test.cti') + + ck2cti.convertMech('../data/soot.inp', + thermoFile='../data/soot-therm.dat', + outName='soot_test.cti', quiet=True) + + self.checkConversion('../data/soot.xml', 'soot_test.cti') def test_missingElement(self): if os.path.exists('h2o2_missingElement.cti'): diff --git a/test_problems/SConscript b/test_problems/SConscript index e435a4f8a..ae27f9057 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -221,18 +221,6 @@ CompileAndTest('ChemEquil_ionizedGas', comparisons=[('table_blessed.csv', 'table.csv')]) CompileAndTest('ChemEquil_red1', 'ChemEquil_red1', 'basopt_red1', 'output_blessed.txt') -Test('ck2cti-gri30', - 'ck2cti_test', '#build/bin/ck2cti$PROGSUFFIX', None, - options='-i gri30.inp -id gri30 -tr gri30_tran.dat', - comparisons=[('gri30a_blessed.cti','gri30.cti')], - ignoreLines=['#'], - artifacts=['ck2cti.log']) -Test('ck2cti-soot', - 'ck2cti_test', '#build/bin/ck2cti$PROGSUFFIX', None, - options='-i soot.inp -id soot -t therm_soot.dat', - comparisons=[('soot_blessed.cti', 'soot.cti')], - ignoreLines=['#'], - artifacts=['ck2cti.log']) CompileAndTest('CpJump', 'CpJump', 'CpJump', 'output_blessed.txt') CompileAndTest('cxx_ex', 'cxx_ex', 'cxx_examples', 'output_blessed.txt', comparisons=[('eq1_blessed.csv', 'eq1.csv'), diff --git a/test_problems/ck2cti_test/Makefile.am b/test_problems/ck2cti_test/Makefile.am deleted file mode 100644 index f54f8002e..000000000 --- a/test_problems/ck2cti_test/Makefile.am +++ /dev/null @@ -1,3 +0,0 @@ - -TESTS_ENVIRONMENT = -TESTS = runtest diff --git a/test_problems/ck2cti_test/gri30.inp b/test_problems/ck2cti_test/gri30.inp deleted file mode 100644 index b88612d07..000000000 --- a/test_problems/ck2cti_test/gri30.inp +++ /dev/null @@ -1,663 +0,0 @@ -! modified to add a few 'D' and 'd' exponents. DGG 7/23/05 -! -! GRI-Mech Version 3.0 3/12/99 CHEMKIN-II format -! See README30 file at anonymous FTP site unix.sri.com, directory gri; -! WorldWideWeb home page http://www.me.berkeley.edu/gri_mech/ or -! through http://www.gri.org , under 'Basic Research', -! for additional information, contacts, and disclaimer -ELEMENTS -O H C N AR -END -SPECIES -H2 H O O2 OH H2O HO2 H2O2 -C CH CH2 CH2(S) CH3 CH4 CO CO2 -HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3 -C2H4 C2H5 C2H6 HCCO CH2CO HCCOH N NH -NH2 NH3 NNH NO NO2 N2O HNO CN -HCN H2CN HCNN HCNO HOCN HNCO NCO N2 -AR C3H7 C3H8 CH2CHO CH3CHO -END -THERMO ALL - 300.000 1000.000 5000.000 -O L 1/90O 1 00 00 00G 200.000 3500.000 1000.000 1 - 2.56942078E+00-8.59741137E-05 4.19484589E-08-1.00177799E-11 1.22833691E-15 2 - 2.92175791E+04 4.78433864E+00 3.16826710E+00-3.27931884E-03 6.64306396E-06 3 --6.12806624E-09 2.11265971E-12 2.91222592E+04 2.05193346E+00 4 -O2 TPIS89O 2 00 00 00G 200.000 3500.000 1000.000 1 - 3.28253784E+00 1.48308754E-03-7.57966669E-07 2.09470555E-10-2.16717794E-14 2 --1.08845772D+03 5.45323129E+00 3.78245636E+00-2.99673416E-03 9.84730201d-06 3 --9.68129509E-09 3.24372837E-12-1.06394356E+03 3.65767573E+00 4 -H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1 - 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 - 2.54736599d+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 - 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 -H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1 - 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 --9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 - 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 -OH RUS 78O 1H 1 00 00G 200.000 3500.000 1000.000 1 - 3.09288767E+00 5.48429716E-04 1.26505228E-07-8.79461556E-11 1.17412376D-14 2 - 3.85865700E+03 4.47669610E+00 3.99201543E+00-2.40131752E-03 4.61793841E-06 3 --3.88113333E-09 1.36411470E-12 3.61508056E+03-1.03925458E-01 4 -H2O L 8/89H 2O 1 00 00G 200.000 3500.000 1000.000 1 - 3.03399249E+00 2.17691804E-03-1.64072518E-07-9.70419870E-11 1.68200992E-14 2 --3.00042971E+04 4.96677010E+00 4.19864056E+00-2.03643410E-03 6.52040211E-06 3 --5.48797062E-09 1.77197817E-12-3.02937267E+04-8.49032208E-01 4 -HO2 L 5/89H 1O 2 00 00G 200.000 3500.000 1000.000 1 - 4.01721090E+00 2.23982013E-03-6.33658150E-07 1.14246370E-10-1.07908535E-14 2 - 1.11856713E+02 3.78510215E+00 4.30179801E+00-4.74912051E-03 2.11582891E-05 3 --2.42763894E-08 9.29225124E-12 2.94808040E+02 3.71666245E+00 4 -H2O2 L 7/88H 2O 2 00 00G 200.000 3500.000 1000.000 1 - 4.16500285E+00 4.90831694E-03-1.90139225E-06 3.71185986E-10-2.87908305E-14 2 --1.78617877E+04 2.91615662E+00 4.27611269E+00-5.42822417E-04 1.67335701E-05 3 --2.15770813E-08 8.62454363E-12-1.77025821E+04 3.43505074E+00 4 -C L11/88C 1 00 00 00G 200.000 3500.000 1000.000 1 - 2.49266888E+00 4.79889284E-05-7.24335020E-08 3.74291029E-11-4.87277893E-15 2 - 8.54512953E+04 4.80150373E+00 2.55423955E+00-3.21537724E-04 7.33792245E-07 3 --7.32234889E-10 2.66521446E-13 8.54438832E+04 4.53130848E+00 4 -CH TPIS79C 1H 1 00 00G 200.000 3500.000 1000.000 1 - 2.87846473E+00 9.70913681E-04 1.44445655E-07-1.30687849E-10 1.76079383E-14 2 - 7.10124364E+04 5.48497999E+00 3.48981665E+00 3.23835541E-04-1.68899065E-06 3 - 3.16217327E-09-1.40609067E-12 7.07972934E+04 2.08401108E+00 4 -CH2 L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1 - 2.87410113E+00 3.65639292E-03-1.40894597E-06 2.60179549E-10-1.87727567E-14 2 - 4.62636040E+04 6.17119324E+00 3.76267867E+00 9.68872143E-04 2.79489841E-06 3 --3.85091153E-09 1.68741719E-12 4.60040401E+04 1.56253185E+00 4 -CH2(S) L S/93C 1H 2 00 00G 200.000 3500.000 1000.000 1 - 2.29203842E+00 4.65588637E-03-2.01191947E-06 4.17906000E-10-3.39716365E-14 2 - 5.09259997E+04 8.62650169E+00 4.19860411E+00-2.36661419E-03 8.23296220E-06 3 --6.68815981E-09 1.94314737E-12 5.04968163E+04-7.69118967E-01 4 -CH3 L11/89C 1H 3 00 00G 200.000 3500.000 1000.000 1 - 2.28571772E+00 7.23990037E-03-2.98714348E-06 5.95684644E-10-4.67154394E-14 2 - 1.67755843E+04 8.48007179E+00 3.67359040E+00 2.01095175E-03 5.73021856E-06 3 --6.87117425E-09 2.54385734E-12 1.64449988E+04 1.60456433E+00 4 -CH4 L 8/88C 1H 4 00 00G 200.000 3500.000 1000.000 1 - 7.48514950E-02 1.33909467E-02-5.73285809E-06 1.22292535E-09-1.01815230E-13 2 --9.46834459E+03 1.84373180E+01 5.14987613E+00-1.36709788E-02 4.91800599E-05 3 --4.84743026E-08 1.66693956E-11-1.02466476E+04-4.64130376E+00 4 -CO TPIS79C 1O 1 00 00G 200.000 3500.000 1000.000 1 - 2.71518561E+00 2.06252743E-03-9.98825771E-07 2.30053008E-10-2.03647716E-14 2 --1.41518724E+04 7.81868772E+00 3.57953347E+00-6.10353680E-04 1.01681433E-06 3 - 9.07005884E-10-9.04424499E-13-1.43440860E+04 3.50840928E+00 4 -CO2 L 7/88C 1O 2 00 00G 200.000 3500.000 1000.000 1 - 3.85746029E+00 4.41437026E-03-2.21481404E-06 5.23490188E-10-4.72084164E-14 2 --4.87591660E+04 2.27163806E+00 2.35677352E+00 8.98459677E-03-7.12356269E-06 3 - 2.45919022E-09-1.43699548E-13-4.83719697E+04 9.90105222E+00 4 -HCO L12/89H 1C 1O 1 00G 200.000 3500.000 1000.000 1 - 2.77217438E+00 4.95695526E-03-2.48445613E-06 5.89161778E-10-5.33508711E-14 2 - 4.01191815E+03 9.79834492E+00 4.22118584E+00-3.24392532E-03 1.37799446E-05 3 --1.33144093E-08 4.33768865E-12 3.83956496E+03 3.39437243E+00 4 -CH2O L 8/88H 2C 1O 1 00G 200.000 3500.000 1000.000 1 - 1.76069008E+00 9.20000082E-03-4.42258813E-06 1.00641212E-09-8.83855640E-14 2 --1.39958323E+04 1.36563230E+01 4.79372315E+00-9.90833369E-03 3.73220008E-05 3 --3.79285261E-08 1.31772652E-11-1.43089567E+04 6.02812900E-01 4 -CH2OH GUNL93C 1H 3O 1 00G 200.000 3500.000 1000.000 1 - 3.69266569E+00 8.64576797E-03-3.75101120E-06 7.87234636E-10-6.48554201E-14 2 --3.24250627E+03 5.81043215E+00 3.86388918E+00 5.59672304E-03 5.93271791E-06 3 --1.04532012E-08 4.36967278E-12-3.19391367E+03 5.47302243E+00 4 -CH3O 121686C 1H 3O 1 G 0300.00 3000.00 1000.000 1 - 0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2 - 0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3 --0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4 -CH3OH L 8/88C 1H 4O 1 00G 200.000 3500.000 1000.000 1 - 1.78970791E+00 1.40938292E-02-6.36500835E-06 1.38171085E-09-1.17060220E-13 2 --2.53748747E+04 1.45023623E+01 5.71539582E+00-1.52309129E-02 6.52441155E-05 3 --7.10806889E-08 2.61352698E-11-2.56427656E+04-1.50409823E+00 4 -C2H L 1/91C 2H 1 00 00G 200.000 3500.000 1000.000 1 - 3.16780652E+00 4.75221902E-03-1.83787077E-06 3.04190252E-10-1.77232770E-14 2 - 6.71210650E+04 6.63589475E+00 2.88965733E+00 1.34099611E-02-2.84769501E-05 3 - 2.94791045E-08-1.09331511E-11 6.68393932E+04 6.22296438E+00 4 -C2H2 L 1/91C 2H 2 00 00G 200.000 3500.000 1000.000 1 - 4.14756964E+00 5.96166664E-03-2.37294852E-06 4.67412171E-10-3.61235213E-14 2 - 2.59359992E+04-1.23028121E+00 8.08681094E-01 2.33615629E-02-3.55171815E-05 3 - 2.80152437E-08-8.50072974E-12 2.64289807E+04 1.39397051E+01 4 -C2H3 L 2/92C 2H 3 00 00G 200.000 3500.000 1000.000 1 - 3.01672400E+00 1.03302292E-02-4.68082349E-06 1.01763288E-09-8.62607041E-14 2 - 3.46128739E+04 7.78732378E+00 3.21246645E+00 1.51479162E-03 2.59209412E-05 3 --3.57657847E-08 1.47150873E-11 3.48598468E+04 8.51054025E+00 4 -C2H4 L 1/91C 2H 4 00 00G 200.000 3500.000 1000.000 1 - 2.03611116E+00 1.46454151E-02-6.71077915E-06 1.47222923E-09-1.25706061E-13 2 - 4.93988614E+03 1.03053693E+01 3.95920148E+00-7.57052247E-03 5.70990292E-05 3 --6.91588753E-08 2.69884373E-11 5.08977593E+03 4.09733096E+00 4 -C2H5 L12/92C 2H 5 00 00G 200.000 3500.000 1000.000 1 - 1.95465642E+00 1.73972722E-02-7.98206668E-06 1.75217689E-09-1.49641576E-13 2 - 1.28575200E+04 1.34624343E+01 4.30646568E+00-4.18658892E-03 4.97142807E-05 3 --5.99126606E-08 2.30509004E-11 1.28416265E+04 4.70720924E+00 4 -C2H6 L 8/88C 2H 6 00 00G 200.000 3500.000 1000.000 1 - 1.07188150E+00 2.16852677E-02-1.00256067E-05 2.21412001E-09-1.90002890E-13 2 --1.14263932E+04 1.51156107E+01 4.29142492E+00-5.50154270E-03 5.99438288E-05 3 --7.08466285E-08 2.68685771E-11-1.15222055E+04 2.66682316E+00 4 -CH2CO L 5/90C 2H 2O 1 00G 200.000 3500.000 1000.000 1 - 4.51129732E+00 9.00359745E-03-4.16939635E-06 9.23345882E-10-7.94838201E-14 2 --7.55105311E+03 6.32247205E-01 2.13583630E+00 1.81188721E-02-1.73947474E-05 3 - 9.34397568E-09-2.01457615E-12-7.04291804E+03 1.22156480E+01 4 -HCCO SRIC91H 1C 2O 1 G 0300.00 4000.00 1000.000 1 - 0.56282058E+01 0.40853401E-02-0.15934547E-05 0.28626052E-09-0.19407832E-13 2 - 0.19327215E+05-0.39302595E+01 0.22517214E+01 0.17655021E-01-0.23729101E-04 3 - 0.17275759E-07-0.50664811E-11 0.20059449E+05 0.12490417E+02 4 -HCCOH SRI91C 2O 1H 20 0G 300.000 5000.000 1000.000 1 - 0.59238291E+01 0.67923600E-02-0.25658564E-05 0.44987841E-09-0.29940101E-13 2 - 0.72646260E+04-0.76017742E+01 0.12423733E+01 0.31072201E-01-0.50866864E-04 3 - 0.43137131E-07-0.14014594E-10 0.80316143E+04 0.13874319E+02 4 -H2CN 41687H 2C 1N 1 G 0300.00 4000.000 1000.000 1 - 0.52097030E+01 0.29692911E-02-0.28555891E-06-0.16355500E-09 0.30432589E-13 2 - 0.27677109E+05-0.44444780E+01 0.28516610E+01 0.56952331E-02 0.10711400E-05 3 --0.16226120E-08-0.23511081E-12 0.28637820E+05 0.89927511E+01 4 -HCN GRI/98H 1C 1N 1 0G 200.000 6000.000 1000.000 1 - 0.38022392E+01 0.31464228E-02-0.10632185E-05 0.16619757E-09-0.97997570E-14 2 - 0.14407292E+05 0.15754601E+01 0.22589886E+01 0.10051170E-01-0.13351763E-04 3 - 0.10092349E-07-0.30089028E-11 0.14712633E+05 0.89164419E+01 4 -HNO And93 H 1N 1O 1 0G 200.000 6000.000 1000.000 1 - 0.29792509E+01 0.34944059E-02-0.78549778E-06 0.57479594E-10-0.19335916E-15 2 - 0.11750582E+05 0.86063728E+01 0.45334916E+01-0.56696171E-02 0.18473207E-04 3 --0.17137094E-07 0.55454573E-11 0.11548297E+05 0.17498417E+01 4 -N L 6/88N 1 0 0 0G 200.000 6000.000 1000.000 1 - 0.24159429E+01 0.17489065E-03-0.11902369E-06 0.30226245E-10-0.20360982E-14 2 - 0.56133773E+05 0.46496096E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00 0.56104637E+05 0.41939087E+01 4 -NNH T07/93N 2H 1 00 00G 200.000 6000.000 1000.000 1 - 0.37667544E+01 0.28915082E-02-0.10416620E-05 0.16842594E-09-0.10091896E-13 2 - 0.28650697E+05 0.44705067E+01 0.43446927E+01-0.48497072E-02 0.20059459E-04 3 --0.21726464E-07 0.79469539E-11 0.28791973E+05 0.29779410E+01 4 -N2O L 7/88N 2O 1 0 0G 200.000 6000.000 1000.000 1 - 0.48230729E+01 0.26270251E-02-0.95850874E-06 0.16000712E-09-0.97752303E-14 2 - 0.80734048E+04-0.22017207E+01 0.22571502E+01 0.11304728E-01-0.13671319E-04 3 - 0.96819806E-08-0.29307182E-11 0.87417744E+04 0.10757992E+02 4 -NH And94 N 1H 1 0 0G 200.000 6000.000 1000.000 1 - 0.27836928E+01 0.13298430E-02-0.42478047E-06 0.78348501E-10-0.55044470E-14 2 - 0.42120848E+05 0.57407799E+01 0.34929085E+01 0.31179198E-03-0.14890484E-05 3 - 0.24816442E-08-0.10356967E-11 0.41880629E+05 0.18483278E+01 4 -NH2 And89 N 1H 2 0 0G 200.000 6000.000 1000.000 1 - 0.28347421E+01 0.32073082E-02-0.93390804E-06 0.13702953E-09-0.79206144E-14 2 - 0.22171957E+05 0.65204163E+01 0.42040029E+01-0.21061385E-02 0.71068348E-05 3 --0.56115197E-08 0.16440717E-11 0.21885910E+05-0.14184248E+00 4 -NH3 J 6/77N 1H 3 0 0G 200.000 6000.000 1000.000 1 - 0.26344521E+01 0.56662560E-02-0.17278676E-05 0.23867161E-09-0.12578786E-13 2 --0.65446958E+04 0.65662928E+01 0.42860274E+01-0.46605230E-02 0.21718513E-04 3 --0.22808887E-07 0.82638046E-11-0.67417285E+04-0.62537277E+00 4 -NO RUS 78N 1O 1 0 0G 200.000 6000.000 1000.000 1 - 0.32606056E+01 0.11911043E-02-0.42917048E-06 0.69457669E-10-0.40336099E-14 2 - 0.99209746E+04 0.63693027E+01 0.42184763E+01-0.46389760E-02 0.11041022E-04 3 --0.93361354E-08 0.28035770E-11 0.98446230E+04 0.22808464E+01 4 -NO2 L 7/88N 1O 2 0 0G 200.000 6000.000 1000.000 1 - 0.48847542E+01 0.21723956E-02-0.82806906E-06 0.15747510E-09-0.10510895E-13 2 - 0.23164983E+04-0.11741695E+00 0.39440312E+01-0.15854290E-02 0.16657812E-04 3 --0.20475426E-07 0.78350564E-11 0.28966179E+04 0.63119917E+01 4 -HCNO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1382.000 1 - 6.59860456E+00 3.02778626E-03-1.07704346E-06 1.71666528E-10-1.01439391E-14 2 - 1.79661339E+04-1.03306599E+01 2.64727989E+00 1.27505342E-02-1.04794236E-05 3 - 4.41432836E-09-7.57521466E-13 1.92990252E+04 1.07332972E+01 4 -HOCN BDEA94H 1N 1C 1O 1G 300.000 5000.000 1368.000 1 - 5.89784885E+00 3.16789393E-03-1.11801064E-06 1.77243144E-10-1.04339177E-14 2 --3.70653331E+03-6.18167825E+00 3.78604952E+00 6.88667922E-03-3.21487864E-06 3 - 5.17195767E-10 1.19360788E-14-2.82698400E+03 5.63292162E+00 4 -HNCO BDEA94H 1N 1C 1O 1G 300.000 5000.000 1478.000 1 - 6.22395134E+00 3.17864004E-03-1.09378755E-06 1.70735163E-10-9.95021955E-15 2 --1.66599344E+04-8.38224741E+00 3.63096317E+00 7.30282357E-03-2.28050003E-06 3 --6.61271298E-10 3.62235752E-13-1.55873636E+04 6.19457727E+00 4 -NCO EA 93 N 1C 1O 1 0G 200.000 6000.000 1000.000 1 - 0.51521845E+01 0.23051761E-02-0.88033153E-06 0.14789098E-09-0.90977996E-14 2 - 0.14004123E+05-0.25442660E+01 0.28269308E+01 0.88051688E-02-0.83866134E-05 3 - 0.48016964E-08-0.13313595E-11 0.14682477E+05 0.95504646E+01 4 -CN HBH92 C 1N 1 0 0G 200.000 6000.000 1000.000 1 - 0.37459805E+01 0.43450775E-04 0.29705984E-06-0.68651806E-10 0.44134173E-14 2 - 0.51536188E+05 0.27867601E+01 0.36129351E+01-0.95551327E-03 0.21442977E-05 3 --0.31516323E-09-0.46430356E-12 0.51708340E+05 0.39804995E+01 4 -HCNN SRI/94C 1N 2H 10 0G 300.000 5000.000 1000.000 1 - 0.58946362E+01 0.39895959E-02-0.15982380E-05 0.29249395E-09-0.20094686E-13 2 - 0.53452941E+05-0.51030502E+01 0.25243194E+01 0.15960619E-01-0.18816354E-04 3 - 0.12125540E-07-0.32357378E-11 0.54261984E+05 0.11675870E+02 4 -N2 121286N 2 G 300.000 5000.000 1000.000 1 - 0.02926640E+02 0.14879768E-02-0.05684760E-05 0.10097038E-09-0.06753351E-13 2 --0.09227977E+04 0.05980528E+02 0.03298677E+02 0.14082404E-02-0.03963222E-04 3 - 0.05641515E-07-0.02444854E-10-0.10208999E+04 0.03950372E+02 4 -AR 120186AR 1 G 300.000 5000.000 1000.000 1 - 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.07453750E+04 0.04366000E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366000E+02 4 -C3H8 L 4/85C 3H 8 0 0G 300.000 5000.000 1000.00 1 - 0.75341368E+01 0.18872239E-01-0.62718491E-05 0.91475649E-09-0.47838069E-13 2 --0.16467516E+05-0.17892349E+02 0.93355381E+00 0.26424579E-01 0.61059727E-05 3 --0.21977499E-07 0.95149253E-11-0.13958520E+05 0.19201691E+02 4 -C3H7 L 9/84C 3H 7 0 0G 300.000 5000.000 1000.00 1 - 0.77026987E+01 0.16044203E-01-0.52833220E-05 0.76298590E-09-0.39392284E-13 2 - 0.82984336E+04-0.15480180E+02 0.10515518E+01 0.25991980E-01 0.23800540E-05 3 --0.19609569E-07 0.93732470E-11 0.10631863E+05 0.21122559E+02 4 -CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.000 1000.00 1 - 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 --0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 --0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01 4 -CH2CHO SAND86O 1H 3C 2 G 300.00 5000.00 1000.00 1 - 0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2 - 0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3 --0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4 -END -REACTIONS -2O+M<=>O2+M 1.200E+17 -1.000 .00 -H2/ 2.40/ H2O/15.40/ CH4/ 2.00/ CO/ 1.75/ CO2/ 3.60/ C2H6/ 3.00/ AR/ .83/ -O+H+M<=>OH+M 5.000E+17 -1.000 .00 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -O+H2<=>H+OH 3.870E+04 2.700 6260.00 -O+HO2<=>OH+O2 2.000E+13 .000 .00 -O+H2O2<=>OH+HO2 9.630E+06 2.000 4000.00 -O+CH<=>H+CO 5.700E+13 .000 .00 -O+CH2<=>H+HCO 8.000E+13 .000 .00 -O+CH2(S)<=>H2+CO 1.500E+13 .000 .00 -O+CH2(S)<=>H+HCO 1.500E+13 .000 .00 -O+CH3<=>H+CH2O 5.060E+13 .000 .00 -O+CH4<=>OH+CH3 1.020E+09 1.500 8600.00 -O+CO(+M)<=>CO2(+M) 1.800E+10 .000 2385.00 - LOW/ 6.020E+14 .000 3000.00/ -H2/2.00/ O2/6.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/3.50/ C2H6/3.00/ AR/ .50/ -O+HCO<=>OH+CO 3.000E+13 .000 .00 -O+HCO<=>H+CO2 3.000E+13 .000 .00 -O+CH2O<=>OH+HCO 3.900E+13 .000 3540.00 -O+CH2OH<=>OH+CH2O 1.000E+13 .000 .00 -O+CH3O<=>OH+CH2O 1.000E+13 .000 .00 -O+CH3OH<=>OH+CH2OH 3.880E+05 2.500 3100.00 -O+CH3OH<=>OH+CH3O 1.300E+05 2.500 5000.00 -O+C2H<=>CH+CO 5.000E+13 .000 .00 -O+C2H2<=>H+HCCO 1.350E+07 2.000 1900.00 -O+C2H2<=>OH+C2H 4.600E+19 -1.410 28950.00 -O+C2H2<=>CO+CH2 6.940E+06 2.000 1900.00 -O+C2H3<=>H+CH2CO 3.000E+13 .000 .00 -O+C2H4<=>CH3+HCO 1.250E+07 1.830 220.00 -O+C2H5<=>CH3+CH2O 2.240E+13 .000 .00 -O+C2H6<=>OH+C2H5 8.980E+07 1.920 5690.00 -O+HCCO<=>H+2CO 1.000E+14 .000 .00 -O+CH2CO<=>OH+HCCO 1.000E+13 .000 8000.00 -O+CH2CO<=>CH2+CO2 1.750E+12 .000 1350.00 -O2+CO<=>O+CO2 2.500E+12 .000 47800.00 -O2+CH2O<=>HO2+HCO 1.000E+14 .000 40000.00 -H+O2+M<=>HO2+M 2.800E+18 -.860 .00 -O2/ .00/ H2O/ .00/ CO/ .75/ CO2/1.50/ C2H6/1.50/ N2/ .00/ AR/ .00/ -H+2O2<=>HO2+O2 2.080E+19 -1.240 .00 -H+O2+H2O<=>HO2+H2O 11.26E+18 -.760 .00 -H+O2+N2<=>HO2+N2 2.600E+19 -1.240 .00 -H+O2+AR<=>HO2+AR 7.000E+17 -.800 .00 -H+O2<=>O+OH 2.650E+16 -.6707 17041.00 -2H+M<=>H2+M 1.000E+18 -1.000 .00 -H2/ .00/ H2O/ .00/ CH4/2.00/ CO2/ .00/ C2H6/3.00/ AR/ .63/ -2H+H2<=>2H2 9.000E+16 -.600 .00 -2H+H2O<=>H2+H2O 6.000E+19 -1.250 .00 -2H+CO2<=>H2+CO2 5.500E+20 -2.000 .00 -H+OH+M<=>H2O+M 2.200E+22 -2.000 .00 -H2/ .73/ H2O/3.65/ CH4/2.00/ C2H6/3.00/ AR/ .38/ -H+HO2<=>O+H2O 3.970E+12 .000 671.00 -H+HO2<=>O2+H2 4.480E+13 .000 1068.00 -H+HO2<=>2OH 0.840E+14 .000 635.00 -H+H2O2<=>HO2+H2 1.210E+07 2.000 5200.00 -H+H2O2<=>OH+H2O 1.000E+13 .000 3600.00 -H+CH<=>C+H2 1.650E+14 .000 .00 -H+CH2(+M)<=>CH3(+M) 6.000E+14 .000 .00 - LOW / 1.040E+26 -2.760 1600.00/ - TROE/ .5620 91.00 5836.00 8552.00/ -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -H+CH2(S)<=>CH+H2 3.000E+13 .000 .00 -H+CH3(+M)<=>CH4(+M) 13.90E+15 -.534 536.00 - LOW / 2.620E+33 -4.760 2440.00/ - TROE/ .7830 74.00 2941.00 6964.00 / -H2/2.00/ H2O/6.00/ CH4/3.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -H+CH4<=>CH3+H2 6.600E+08 1.620 10840.00 -H+HCO(+M)<=>CH2O(+M) 1.090E+12 .480 -260.00 - LOW / 2.470E+24 -2.570 425.00/ - TROE/ .7824 271.00 2755.00 6570.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -H+HCO<=>H2+CO 7.340E+13 .000 .00 -H+CH2O(+M)<=>CH2OH(+M) 5.400E+11 .454 3600.00 - LOW / 1.270E+32 -4.820 6530.00/ - TROE/ .7187 103.00 1291.00 4160.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ -H+CH2O(+M)<=>CH3O(+M) 5.400E+11 .454 2600.00 - LOW / 2.200E+30 -4.800 5560.00/ - TROE/ .7580 94.00 1555.00 4200.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ -H+CH2O<=>HCO+H2 5.740E+07 1.900 2742.00 -H+CH2OH(+M)<=>CH3OH(+M) 1.055E+12 .500 86.00 - LOW / 4.360E+31 -4.650 5080.00/ - TROE/ .600 100.00 90000.0 10000.0 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ -H+CH2OH<=>H2+CH2O 2.000E+13 .000 .00 -H+CH2OH<=>OH+CH3 1.650E+11 .650 -284.00 -H+CH2OH<=>CH2(S)+H2O 3.280E+13 -.090 610.00 -H+CH3O(+M)<=>CH3OH(+M) 2.430E+12 .515 50.00 - LOW / 4.660E+41 -7.440 14080.0/ - TROE/ .700 100.00 90000.0 10000.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ -H+CH3O<=>H+CH2OH 4.150E+07 1.630 1924.00 -H+CH3O<=>H2+CH2O 2.000E+13 .000 .00 -H+CH3O<=>OH+CH3 1.500E+12 .500 -110.00 -H+CH3O<=>CH2(S)+H2O 2.620E+14 -.230 1070.00 -H+CH3OH<=>CH2OH+H2 1.700E+07 2.100 4870.00 -H+CH3OH<=>CH3O+H2 4.200E+06 2.100 4870.00 -H+C2H(+M)<=>C2H2(+M) 1.000E+17 -1.000 .00 - LOW / 3.750E+33 -4.800 1900.00/ - TROE/ .6464 132.00 1315.00 5566.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -H+C2H2(+M)<=>C2H3(+M) 5.600E+12 .000 2400.00 - LOW / 3.800E+40 -7.270 7220.00/ - TROE/ .7507 98.50 1302.00 4167.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -H+C2H3(+M)<=>C2H4(+M) 6.080E+12 .270 280.00 - LOW / 1.400E+30 -3.860 3320.00/ - TROE/ .7820 207.50 2663.00 6095.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -H+C2H3<=>H2+C2H2 3.000E+13 .000 .00 -H+C2H4(+M)<=>C2H5(+M) 0.540E+12 .454 1820.00 - LOW / 0.600E+42 -7.620 6970.00/ - TROE/ .9753 210.00 984.00 4374.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -H+C2H4<=>C2H3+H2 1.325E+06 2.530 12240.00 -H+C2H5(+M)<=>C2H6(+M) 5.210E+17 -.990 1580.00 - LOW / 1.990E+41 -7.080 6685.00/ - TROE/ .8422 125.00 2219.00 6882.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -H+C2H5<=>H2+C2H4 2.000E+12 .000 .00 -H+C2H6<=>C2H5+H2 1.150E+08 1.900 7530.00 -H+HCCO<=>CH2(S)+CO 1.000E+14 .000 .00 -H+CH2CO<=>HCCO+H2 5.000E+13 .000 8000.00 -H+CH2CO<=>CH3+CO 1.130E+13 .000 3428.00 -H+HCCOH<=>H+CH2CO 1.000E+13 .000 .00 -H2+CO(+M)<=>CH2O(+M) 4.300E+07 1.500 79600.00 - LOW / 5.070E+27 -3.420 84350.00/ - TROE/ .9320 197.00 1540.00 10300.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -OH+H2<=>H+H2O 2.160E+08 1.510 3430.00 -2OH(+M)<=>H2O2(+M) 7.400E+13 -.370 .00 - LOW / 2.300E+18 -.900 -1700.00/ - TROE/ .7346 94.00 1756.00 5182.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -2OH<=>O+H2O 3.570E+04 2.400 -2110.00 -OH+HO2<=>O2+H2O 1.450E+13 .000 -500.00 - DUPLICATE -OH+H2O2<=>HO2+H2O 2.000E+12 .000 427.00 - DUPLICATE -OH+H2O2<=>HO2+H2O 1.700E+18 .000 29410.00 - DUPLICATE -OH+C<=>H+CO 5.000E+13 .000 .00 -OH+CH<=>H+HCO 3.000E+13 .000 .00 -OH+CH2<=>H+CH2O 2.000E+13 .000 .00 -OH+CH2<=>CH+H2O 1.130E+07 2.000 3000.00 -OH+CH2(S)<=>H+CH2O 3.000E+13 .000 .00 -OH+CH3(+M)<=>CH3OH(+M) 2.790E+18 -1.430 1330.00 - LOW / 4.000E+36 -5.920 3140.00/ - TROE/ .4120 195.0 5900.00 6394.00/ -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ -OH+CH3<=>CH2+H2O 5.600E+07 1.600 5420.00 -OH+CH3<=>CH2(S)+H2O 6.440E+17 -1.340 1417.00 -OH+CH4<=>CH3+H2O 1.000E+08 1.600 3120.00 -OH+CO<=>H+CO2 4.760E+07 1.228 70.00 -OH+HCO<=>H2O+CO 5.000E+13 .000 .00 -OH+CH2O<=>HCO+H2O 3.430E+09 1.180 -447.00 -OH+CH2OH<=>H2O+CH2O 5.000E+12 .000 .00 -OH+CH3O<=>H2O+CH2O 5.000E+12 .000 .00 -OH+CH3OH<=>CH2OH+H2O 1.440E+06 2.000 -840.00 -OH+CH3OH<=>CH3O+H2O 6.300E+06 2.000 1500.00 -OH+C2H<=>H+HCCO 2.000E+13 .000 .00 -OH+C2H2<=>H+CH2CO 2.180E-04 4.500 -1000.00 -OH+C2H2<=>H+HCCOH 5.040E+05 2.300 13500.00 -OH+C2H2<=>C2H+H2O 3.370E+07 2.000 14000.00 -OH+C2H2<=>CH3+CO 4.830E-04 4.000 -2000.00 -OH+C2H3<=>H2O+C2H2 5.000E+12 .000 .00 -OH+C2H4<=>C2H3+H2O 3.600E+06 2.000 2500.00 -OH+C2H6<=>C2H5+H2O 3.540E+06 2.120 870.00 -OH+CH2CO<=>HCCO+H2O 7.500E+12 .000 2000.00 -2HO2<=>O2+H2O2 1.300E+11 .000 -1630.00 - DUPLICATE -2HO2<=>O2+H2O2 4.200E+14 .000 12000.00 - DUPLICATE -HO2+CH2<=>OH+CH2O 2.000E+13 .000 .00 -HO2+CH3<=>O2+CH4 1.000E+12 .000 .00 -HO2+CH3<=>OH+CH3O 3.780E+13 .000 .00 -HO2+CO<=>OH+CO2 1.500E+14 .000 23600.00 -HO2+CH2O<=>HCO+H2O2 5.600E+06 2.000 12000.00 -C+O2<=>O+CO 5.800E+13 .000 576.00 -C+CH2<=>H+C2H 5.000E+13 .000 .00 -C+CH3<=>H+C2H2 5.000E+13 .000 .00 -CH+O2<=>O+HCO 6.710E+13 .000 .00 -CH+H2<=>H+CH2 1.080E+14 .000 3110.00 -CH+H2O<=>H+CH2O 5.710E+12 .000 -755.00 -CH+CH2<=>H+C2H2 4.000E+13 .000 .00 -CH+CH3<=>H+C2H3 3.000E+13 .000 .00 -CH+CH4<=>H+C2H4 6.000E+13 .000 .00 -CH+CO(+M)<=>HCCO(+M) 5.000E+13 .000 .00 - LOW / 2.690E+28 -3.740 1936.00/ - TROE/ .5757 237.00 1652.00 5069.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -CH+CO2<=>HCO+CO 1.900E+14 .000 15792.00 -CH+CH2O<=>H+CH2CO 9.460E+13 .000 -515.00 -CH+HCCO<=>CO+C2H2 5.000E+13 .000 .00 -CH2+O2=>OH+H+CO 5.000E+12 .000 1500.00 -CH2+H2<=>H+CH3 5.000E+05 2.000 7230.00 -2CH2<=>H2+C2H2 1.600E+15 .000 11944.00 -CH2+CH3<=>H+C2H4 4.000E+13 .000 .00 -CH2+CH4<=>2CH3 2.460E+06 2.000 8270.00 -CH2+CO(+M)<=>CH2CO(+M) 8.100E+11 .500 4510.00 - LOW / 2.690E+33 -5.110 7095.00/ - TROE/ .5907 275.00 1226.00 5185.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -CH2+HCCO<=>C2H3+CO 3.000E+13 .000 .00 -CH2(S)+N2<=>CH2+N2 1.500E+13 .000 600.00 -CH2(S)+AR<=>CH2+AR 9.000E+12 .000 600.00 -CH2(S)+O2<=>H+OH+CO 2.800E+13 .000 .00 -CH2(S)+O2<=>CO+H2O 1.200E+13 .000 .00 -CH2(S)+H2<=>CH3+H 7.000E+13 .000 .00 -CH2(S)+H2O(+M)<=>CH3OH(+M) 4.820E+17 -1.160 1145.00 - LOW / 1.880E+38 -6.360 5040.00/ - TROE/ .6027 208.00 3922.00 10180.0 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ -CH2(S)+H2O<=>CH2+H2O 3.000E+13 .000 .00 -CH2(S)+CH3<=>H+C2H4 1.200E+13 .000 -570.00 -CH2(S)+CH4<=>2CH3 1.600E+13 .000 -570.00 -CH2(S)+CO<=>CH2+CO 9.000E+12 .000 .00 -CH2(S)+CO2<=>CH2+CO2 7.000E+12 .000 .00 -CH2(S)+CO2<=>CO+CH2O 1.400E+13 .000 .00 -CH2(S)+C2H6<=>CH3+C2H5 4.000E+13 .000 -550.00 -CH3+O2<=>O+CH3O 3.560E+13 .000 30480.00 -CH3+O2<=>OH+CH2O 2.310E+12 .000 20315.00 -CH3+H2O2<=>HO2+CH4 2.450E+04 2.470 5180.00 -2CH3(+M)<=>C2H6(+M) 6.770E+16 -1.180 654.00 - LOW / 3.400E+41 -7.030 2762.00/ - TROE/ .6190 73.20 1180.00 9999.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -2CH3<=>H+C2H5 6.840E+12 .100 10600.00 -CH3+HCO<=>CH4+CO 2.648E+13 .000 .00 -CH3+CH2O<=>HCO+CH4 3.320E+03 2.810 5860.00 -CH3+CH3OH<=>CH2OH+CH4 3.000E+07 1.500 9940.00 -CH3+CH3OH<=>CH3O+CH4 1.000E+07 1.500 9940.00 -CH3+C2H4<=>C2H3+CH4 2.270E+05 2.000 9200.00 -CH3+C2H6<=>C2H5+CH4 6.140E+06 1.740 10450.00 -HCO+H2O<=>H+CO+H2O 1.500E+18 -1.000 17000.00 -HCO+M<=>H+CO+M 1.870E+17 -1.000 17000.00 -H2/2.00/ H2O/ .00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ -HCO+O2<=>HO2+CO 13.45E+12 .000 400.00 -CH2OH+O2<=>HO2+CH2O 1.800E+13 .000 900.00 -CH3O+O2<=>HO2+CH2O 4.280E-13 7.600 -3530.00 -C2H+O2<=>HCO+CO 1.000E+13 .000 -755.00 -C2H+H2<=>H+C2H2 5.680E+10 0.900 1993.00 -C2H3+O2<=>HCO+CH2O 4.580E+16 -1.390 1015.00 -C2H4(+M)<=>H2+C2H2(+M) 8.000E+12 .440 86770.00 - LOW / 1.580E+51 -9.300 97800.00/ - TROE/ .7345 180.00 1035.00 5417.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -C2H5+O2<=>HO2+C2H4 8.400E+11 .000 3875.00 -HCCO+O2<=>OH+2CO 3.200E+12 .000 854.00 -2HCCO<=>2CO+C2H2 1.000E+13 .000 .00 -N+NO<=>N2+O 2.700E+13 .000 355.00 -N+O2<=>NO+O 9.000E+09 1.000 6500.00 -N+OH<=>NO+H 3.360E+13 .000 385.00 -N2O+O<=>N2+O2 1.400E+12 .000 10810.00 -N2O+O<=>2NO 2.900E+13 .000 23150.00 -N2O+H<=>N2+OH 3.870E+14 .000 18880.00 -N2O+OH<=>N2+HO2 2.000E+12 .000 21060.00 -N2O(+M)<=>N2+O(+M) 7.910E+10 .000 56020.00 - LOW / 6.370E+14 .000 56640.00/ -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .625/ -HO2+NO<=>NO2+OH 2.110E+12 .000 -480.00 -NO+O+M<=>NO2+M 1.060E+20 -1.410 .00 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -NO2+O<=>NO+O2 3.900E+12 .000 -240.00 -NO2+H<=>NO+OH 1.320E+14 .000 360.00 -NH+O<=>NO+H 4.000E+13 .000 .00 -NH+H<=>N+H2 3.200E+13 .000 330.00 -NH+OH<=>HNO+H 2.000E+13 .000 .00 -NH+OH<=>N+H2O 2.000E+09 1.200 .00 -NH+O2<=>HNO+O 4.610E+05 2.000 6500.00 -NH+O2<=>NO+OH 1.280E+06 1.500 100.00 -NH+N<=>N2+H 1.500E+13 .000 .00 -NH+H2O<=>HNO+H2 2.000E+13 .000 13850.00 -NH+NO<=>N2+OH 2.160E+13 -.230 .00 -NH+NO<=>N2O+H 3.650E+14 -.450 .00 -NH2+O<=>OH+NH 3.000E+12 .000 .00 -NH2+O<=>H+HNO 3.900E+13 .000 .00 -NH2+H<=>NH+H2 4.000E+13 .000 3650.00 -NH2+OH<=>NH+H2O 9.000E+07 1.500 -460.00 -NNH<=>N2+H 3.300E+08 .000 .00 -NNH+M<=>N2+H+M 1.300E+14 -.110 4980.00 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -NNH+O2<=>HO2+N2 5.000E+12 .000 .00 -NNH+O<=>OH+N2 2.500E+13 .000 .00 -NNH+O<=>NH+NO 7.000E+13 .000 .00 -NNH+H<=>H2+N2 5.000E+13 .000 .00 -NNH+OH<=>H2O+N2 2.000E+13 .000 .00 -NNH+CH3<=>CH4+N2 2.500E+13 .000 .00 -H+NO+M<=>HNO+M 4.480E+19 -1.320 740.00 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -HNO+O<=>NO+OH 2.500E+13 .000 .00 -HNO+H<=>H2+NO 9.000E+11 .720 660.00 -HNO+OH<=>NO+H2O 1.300E+07 1.900 -950.00 -HNO+O2<=>HO2+NO 1.000E+13 .000 13000.00 -CN+O<=>CO+N 7.700E+13 .000 .00 -CN+OH<=>NCO+H 4.000E+13 .000 .00 -CN+H2O<=>HCN+OH 8.000E+12 .000 7460.00 -CN+O2<=>NCO+O 6.140E+12 .000 -440.00 -CN+H2<=>HCN+H 2.950E+05 2.450 2240.00 -NCO+O<=>NO+CO 2.350E+13 .000 .00 -NCO+H<=>NH+CO 5.400E+13 .000 .00 -NCO+OH<=>NO+H+CO 0.250E+13 .000 .00 -NCO+N<=>N2+CO 2.000E+13 .000 .00 -NCO+O2<=>NO+CO2 2.000E+12 .000 20000.00 -NCO+M<=>N+CO+M 3.100E+14 .000 54050.00 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -NCO+NO<=>N2O+CO 1.900E+17 -1.520 740.00 -NCO+NO<=>N2+CO2 3.800E+18 -2.000 800.00 -HCN+M<=>H+CN+M 1.040E+29 -3.300 126600.00 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -HCN+O<=>NCO+H 2.030E+04 2.640 4980.00 -HCN+O<=>NH+CO 5.070E+03 2.640 4980.00 -HCN+O<=>CN+OH 3.910E+09 1.580 26600.00 -HCN+OH<=>HOCN+H 1.100E+06 2.030 13370.00 -HCN+OH<=>HNCO+H 4.400E+03 2.260 6400.00 -HCN+OH<=>NH2+CO 1.600E+02 2.560 9000.00 -H+HCN(+M)<=>H2CN(+M) 3.300E+13 .000 .00 - LOW / 1.400E+26 -3.400 1900.00/ -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -H2CN+N<=>N2+CH2 6.000E+13 .000 400.00 -C+N2<=>CN+N 6.300E+13 .000 46020.00 -CH+N2<=>HCN+N 3.120E+09 0.880 20130.00 -CH+N2(+M)<=>HCNN(+M) 3.100E+12 .150 .00 - LOW / 1.300E+25 -3.160 740.00/ - TROE/ .6670 235.00 2117.00 4536.00 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ 1.0/ -CH2+N2<=>HCN+NH 1.000E+13 .000 74000.00 -CH2(S)+N2<=>NH+HCN 1.000E+11 .000 65000.00 -C+NO<=>CN+O 1.900E+13 .000 .00 -C+NO<=>CO+N 2.900E+13 .000 .00 -CH+NO<=>HCN+O 4.100E+13 .000 .00 -CH+NO<=>H+NCO 1.620E+13 .000 .00 -CH+NO<=>N+HCO 2.460E+13 .000 .00 -CH2+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 -CH2+NO<=>OH+HCN 2.900E+14 -.690 760.00 -CH2+NO<=>H+HCNO 3.800E+13 -.360 580.00 -CH2(S)+NO<=>H+HNCO 3.100E+17 -1.380 1270.00 -CH2(S)+NO<=>OH+HCN 2.900E+14 -.690 760.00 -CH2(S)+NO<=>H+HCNO 3.800E+13 -.360 580.00 -CH3+NO<=>HCN+H2O 9.600E+13 .000 28800.00 -CH3+NO<=>H2CN+OH 1.000E+12 .000 21750.00 -HCNN+O<=>CO+H+N2 2.200E+13 .000 .00 -HCNN+O<=>HCN+NO 2.000E+12 .000 .00 -HCNN+O2<=>O+HCO+N2 1.200E+13 .000 .00 -HCNN+OH<=>H+HCO+N2 1.200E+13 .000 .00 -HCNN+H<=>CH2+N2 1.000E+14 .000 .00 -HNCO+O<=>NH+CO2 9.800E+07 1.410 8500.00 -HNCO+O<=>HNO+CO 1.500E+08 1.570 44000.00 -HNCO+O<=>NCO+OH 2.200E+06 2.110 11400.00 -HNCO+H<=>NH2+CO 2.250E+07 1.700 3800.00 -HNCO+H<=>H2+NCO 1.050E+05 2.500 13300.00 -HNCO+OH<=>NCO+H2O 3.300E+07 1.500 3600.00 -HNCO+OH<=>NH2+CO2 3.300E+06 1.500 3600.00 -HNCO+M<=>NH+CO+M 1.180E+16 .000 84720.00 -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -HCNO+H<=>H+HNCO 2.100E+15 -.690 2850.00 -HCNO+H<=>OH+HCN 2.700E+11 .180 2120.00 -HCNO+H<=>NH2+CO 1.700E+14 -.750 2890.00 -HOCN+H<=>H+HNCO 2.000E+07 2.000 2000.00 -HCCO+NO<=>HCNO+CO 0.900E+13 .000 .00 -CH3+N<=>H2CN+H 6.100E+14 -.310 290.00 -CH3+N<=>HCN+H2 3.700E+12 .150 -90.00 -NH3+H<=>NH2+H2 5.400E+05 2.400 9915.00 -NH3+OH<=>NH2+H2O 5.000E+07 1.600 955.00 -NH3+O<=>NH2+OH 9.400E+06 1.940 6460.00 -NH+CO2<=>HNO+CO 1.000E+13 .000 14350.00 -CN+NO2<=>NCO+NO 6.160E+15 -0.752 345.00 -NCO+NO2<=>N2O+CO2 3.250E+12 .000 -705.00 -N+CO2<=>NO+CO 3.000E+12 .000 11300.00 -O+CH3=>H+H2+CO 3.370E+13 .000 .00 -O+C2H4<=>H+CH2CHO 6.700E+06 1.830 220.00 -O+C2H5<=>H+CH3CHO 1.096E+14 .000 .00 -OH+HO2<=>O2+H2O 0.500E+16 .000 17330.00 - DUPLICATE -OH+CH3=>H2+CH2O 8.000E+09 .500 -1755.00 -CH+H2(+M)<=>CH3(+M) 1.970E+12 .430 -370.00 - LOW/ 4.820E+25 -2.80 590.0 / - TROE/ .578 122.0 2535.0 9365.0 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -CH2+O2=>2H+CO2 5.800E+12 .000 1500.00 -CH2+O2<=>O+CH2O 2.400E+12 .000 1500.00 -CH2+CH2=>2H+C2H2 2.000E+14 .000 10989.00 -CH2(S)+H2O=>H2+CH2O 6.820E+10 .250 -935.00 -C2H3+O2<=>O+CH2CHO 3.030E+11 .290 11.00 -C2H3+O2<=>HO2+C2H2 1.337E+06 1.610 -384.00 -O+CH3CHO<=>OH+CH2CHO 5.840E+12 .000 1808.00 -O+CH3CHO=>OH+CH3+CO 5.840E+12 .000 1808.00 -O2+CH3CHO=>HO2+CH3+CO 3.010E+13 .000 39150.00 -H+CH3CHO<=>CH2CHO+H2 2.050E+09 1.160 2405.00 -H+CH3CHO=>CH3+H2+CO 2.050E+09 1.160 2405.00 -OH+CH3CHO=>CH3+H2O+CO 2.343E+10 0.730 -1113.00 -HO2+CH3CHO=>CH3+H2O2+CO 3.010E+12 .000 11923.00 -CH3+CH3CHO=>CH3+CH4+CO 2.720E+06 1.770 5920.00 -H+CH2CO(+M)<=>CH2CHO(+M) 4.865E+11 0.422 -1755.00 - LOW/ 1.012E+42 -7.63 3854.0/ - TROE/ 0.465 201.0 1773.0 5333.0 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -O+CH2CHO=>H+CH2+CO2 1.500E+14 .000 .00 -O2+CH2CHO=>OH+CO+CH2O 1.810E+10 .000 .00 -O2+CH2CHO=>OH+2HCO 2.350E+10 .000 .00 -H+CH2CHO<=>CH3+HCO 2.200E+13 .000 .00 -H+CH2CHO<=>CH2CO+H2 1.100E+13 .000 .00 -OH+CH2CHO<=>H2O+CH2CO 1.200E+13 .000 .00 -OH+CH2CHO<=>HCO+CH2OH 3.010E+13 .000 .00 -CH3+C2H5(+M)<=>C3H8(+M) .9430E+13 .000 .00 - LOW/ 2.710E+74 -16.82 13065.0 / - TROE/ .1527 291.0 2742.0 7748.0 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -O+C3H8<=>OH+C3H7 1.930E+05 2.680 3716.00 -H+C3H8<=>C3H7+H2 1.320E+06 2.540 6756.00 -OH+C3H8<=>C3H7+H2O 3.160E+07 1.800 934.00 -C3H7+H2O2<=>HO2+C3H8 3.780E+02 2.720 1500.00 -CH3+C3H8<=>C3H7+CH4 0.903E+00 3.650 7154.00 -CH3+C2H4(+M)<=>C3H7(+M) 2.550E+06 1.600 5700.00 - LOW/ 3.00E+63 -14.6 18170./ - TROE/ .1894 277.0 8748.0 7891.0 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -O+C3H7<=>C2H5+CH2O 9.640E+13 .000 .00 -H+C3H7(+M)<=>C3H8(+M) 3.613E+13 .000 .00 - LOW/ 4.420E+61 -13.545 11357.0/ - TROE/ .315 369.0 3285.0 6667.0 / -H2/2.00/ H2O/6.00/ CH4/2.00/ CO/1.50/ CO2/2.00/ C2H6/3.00/ AR/ .70/ -H+C3H7<=>CH3+C2H5 4.060E+06 2.190 890.00 -OH+C3H7<=>C2H5+CH2OH 2.410E+13 .000 .00 -HO2+C3H7<=>O2+C3H8 2.550E+10 0.255 -943.00 -HO2+C3H7=>OH+C2H5+CH2O 2.410E+13 .000 .00 -CH3+C3H7<=>2C2H5 1.927E+13 -0.320 .00 -END diff --git a/test_problems/ck2cti_test/gri30_tran.dat b/test_problems/ck2cti_test/gri30_tran.dat deleted file mode 100644 index 0c03e2600..000000000 --- a/test_problems/ck2cti_test/gri30_tran.dat +++ /dev/null @@ -1,110 +0,0 @@ -AR 0 136.500 3.330 0.000 0.000 0.000 -C 0 71.400 3.298 0.000 0.000 0.000 ! * -C2 1 97.530 3.621 0.000 1.760 4.000 -C2O 1 232.400 3.828 0.000 0.000 1.000 ! * -CN2 1 232.400 3.828 0.000 0.000 1.000 ! OIS -C2H 1 209.000 4.100 0.000 0.000 2.500 -C2H2 1 209.000 4.100 0.000 0.000 2.500 -C2H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * -C2H3 2 209.000 4.100 0.000 0.000 1.000 ! * -C2H4 2 280.800 3.971 0.000 0.000 1.500 -C2H5 2 252.300 4.302 0.000 0.000 1.500 -C2H6 2 252.300 4.302 0.000 0.000 1.500 -C2N 1 232.400 3.828 0.000 0.000 1.000 ! OIS -C2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS -C3H2 2 209.000 4.100 0.000 0.000 1.000 ! * -C3H4 1 252.000 4.760 0.000 0.000 1.000 -C3H6 2 266.800 4.982 0.000 0.000 1.000 -C3H7 2 266.800 4.982 0.000 0.000 1.000 -C4H6 2 357.000 5.180 0.000 0.000 1.000 -I*C3H7 2 266.800 4.982 0.000 0.000 1.000 -N*C3H7 2 266.800 4.982 0.000 0.000 1.000 -C3H8 2 266.800 4.982 0.000 0.000 1.000 -C4H 1 357.000 5.180 0.000 0.000 1.000 -C4H2 1 357.000 5.180 0.000 0.000 1.000 -C4H2OH 2 224.700 4.162 0.000 0.000 1.000 ! * -C4H8 2 357.000 5.176 0.000 0.000 1.000 -C4H9 2 357.000 5.176 0.000 0.000 1.000 -I*C4H9 2 357.000 5.176 0.000 0.000 1.000 -C5H2 1 357.000 5.180 0.000 0.000 1.000 -C5H3 1 357.000 5.180 0.000 0.000 1.000 -C6H2 1 357.000 5.180 0.000 0.000 1.000 -C6H5 2 412.300 5.349 0.000 0.000 1.000 ! JAM -C6H5O 2 450.000 5.500 0.000 0.000 1.000 ! JAM -C5H5OH 2 450.000 5.500 0.000 0.000 1.000 ! JAM -C6H6 2 412.300 5.349 0.000 0.000 1.000 ! SVE -C6H7 2 412.300 5.349 0.000 0.000 1.000 ! JAM -CH 1 80.000 2.750 0.000 0.000 0.000 -CH2 1 144.000 3.800 0.000 0.000 0.000 -CH2(S) 1 144.000 3.800 0.000 0.000 0.000 -CH2* 1 144.000 3.800 0.000 0.000 0.000 -CH2CHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM -CH2CHCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM -CH2CHCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM -CH2CHCHCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM -CH2CHCHCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM -CH2CO 2 436.000 3.970 0.000 0.000 2.000 -CH2O 2 498.000 3.590 0.000 0.000 2.000 -CH2OH 2 417.000 3.690 1.700 0.000 2.000 -CH3 1 144.000 3.800 0.000 0.000 0.000 -CH3CC 2 252.000 4.760 0.000 0.000 1.000 ! JAM -CH3CCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM -CH3CCCH3 2 357.000 5.180 0.000 0.000 1.000 ! JAM -CH3CCH2 2 260.000 4.850 0.000 0.000 1.000 ! JAM -CH3CHCH 2 260.000 4.850 0.000 0.000 1.000 ! JAM -CH3CH2CCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM -CH3CHO 2 436.000 3.970 0.000 0.000 2.000 -CH2CHO 2 436.000 3.970 0.000 0.000 2.000 -CH3CO 2 436.000 3.970 0.000 0.000 2.000 -CH3O 2 417.000 3.690 1.700 0.000 2.000 -CH3OH 2 481.800 3.626 0.000 0.000 1.000 ! SVE -CH4 2 141.400 3.746 0.000 2.600 13.000 -CH4O 2 417.000 3.690 1.700 0.000 2.000 -CN 1 75.000 3.856 0.000 0.000 1.000 ! OIS -CNC 1 232.400 3.828 0.000 0.000 1.000 ! OIS -CNN 1 232.400 3.828 0.000 0.000 1.000 ! OIS -CO 1 98.100 3.650 0.000 1.950 1.800 -CO2 1 244.000 3.763 0.000 2.650 2.100 -H 0 145.000 2.050 0.000 0.000 0.000 -H2C4O 2 357.000 5.180 0.000 0.000 1.000 ! JAM -H2 1 38.000 2.920 0.000 0.790 280.000 -H2CCCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM -H2CCCCH2 2 357.000 5.180 0.000 0.000 1.000 ! JAM -H2CCCH 2 252.000 4.760 0.000 0.000 1.000 ! JAM -H2CN 1 569.000 3.630 0.000 0.000 1.000 ! os/jm -H2NO 2 116.700 3.492 0.000 0.000 1.000 ! JAM -H2O 2 572.400 2.6049999 1.844 0.000 4.000 -H2O2 2 107.400 3.458 0.000 0.000 3.800 -HC2N2 1 349.000 4.361 0.000 0.000 1.000 ! OIS -HCCHCCH 2 357.000 5.180 0.000 0.000 1.000 ! JAM -HCCO 2 150.000 2.500 0.000 0.000 1.000 ! * -HCNN 2 150.000 2.500 0.000 0.000 1.000 ! * -HCCOH 2 436.000 3.970 0.000 0.000 2.000 -HCN 1 569.000 3.630 0.000 0.000 1.000 ! OIS -HCO 2 498.000 3.590 0.000 0.000 0.000 -HE 0 10.200 2.576 0.000 0.000 0.000 ! * -HCNO 2 232.400 3.828 0.000 0.000 1.000 ! JAM -HOCN 2 232.400 3.828 0.000 0.000 1.000 ! JAM -HNCO 2 232.400 3.828 0.000 0.000 1.000 ! OIS -HNNO 2 232.400 3.828 0.000 0.000 1.000 ! * -HNO 2 116.700 3.492 0.000 0.000 1.000 ! * -HNOH 2 116.700 3.492 0.000 0.000 1.000 ! JAM -HO2 2 107.400 3.458 0.000 0.000 1.000 ! * -N 0 71.400 3.298 0.000 0.000 0.000 ! * -N2 1 97.530 3.621 0.000 1.760 4.000 -N2H2 2 71.400 3.798 0.000 0.000 1.000 ! * -N2H3 2 200.000 3.900 0.000 0.000 1.000 ! * -N2H4 2 205.000 4.230 0.000 4.260 1.500 -N2O 1 232.400 3.828 0.000 0.000 1.000 ! * -NCN 1 232.400 3.828 0.000 0.000 1.000 ! OIS -NCO 1 232.400 3.828 0.000 0.000 1.000 ! OIS -NH 1 80.000 2.650 0.000 0.000 4.000 -NH2 2 80.000 2.650 0.000 2.260 4.000 -NH3 2 481.000 2.920 1.470 0.000 10.000 -NNH 2 71.400 3.798 0.000 0.000 1.000 ! * -NO 1 97.530 3.621 0.000 1.760 4.000 -NCNO 2 232.400 3.828 0.000 0.000 1.000 ! OIS -NO2 2 200.000 3.500 0.000 0.000 1.000 ! * -O 0 80.000 2.750 0.000 0.000 0.000 -O2 1 107.400 3.458 0.000 1.600 3.800 -OH 1 80.000 2.750 0.000 0.000 0.000 diff --git a/test_problems/ck2cti_test/gri30a_blessed.cti b/test_problems/ck2cti_test/gri30a_blessed.cti deleted file mode 100644 index ee4d556c7..000000000 --- a/test_problems/ck2cti_test/gri30a_blessed.cti +++ /dev/null @@ -1,2094 +0,0 @@ -# -# -# -# -# - -units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") - - -ideal_gas(name = "gri30", - elements = " O H C N Ar ", - species = """ H2 H O O2 OH H2O HO2 H2O2 C CH - CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O - CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH - N NH NH2 NH3 NNH NO NO2 N2O HNO CN - HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 - C3H8 CH2CHO CH3CHO """, - reactions = "all", - transport = "Mix", - initial_state = state(temperature = 300.0, - pressure = OneAtm) ) - - - -#------------------------------------------------------------------------------- -# Species data -#------------------------------------------------------------------------------- - -species(name = "H2", - atoms = " H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03, - -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, - -9.179351730E+02, 6.830102380E-01] ), - NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05, - 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, - -9.501589220E+02, -3.205023310E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 2.92, - well_depth = 38, - polar = 0.79, - rot_relax = 280), - note = "TPIS78" - ) - -species(name = "H", - atoms = " H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, - -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, - 2.547365990E+04, -4.466828530E-01] ), - NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, - 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, - 2.547365990E+04, -4.466829140E-01] ) - ), - transport = gas_transport( - geom = "atom", - diam = 2.05, - well_depth = 145), - note = "L 7/88" - ) - -species(name = "O", - atoms = " O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, - 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, - 2.912225920E+04, 2.051933460E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, - 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, - 2.921757910E+04, 4.784338640E+00] ) - ), - transport = gas_transport( - geom = "atom", - diam = 2.75, - well_depth = 80), - note = "L 1/90" - ) - -species(name = "O2", - atoms = " O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, - 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, - -1.063943560E+03, 3.657675730E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, - -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, - -1.088457720E+03, 5.453231290E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.458, - well_depth = 107.4, - polar = 1.6, - rot_relax = 3.8), - note = "TPIS89" - ) - -species(name = "OH", - atoms = " O:1 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03, - 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, - 3.615080560E+03, -1.039254580E-01] ), - NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04, - 1.265052280E-07, -8.794615560E-11, 1.174123760E-14, - 3.858657000E+03, 4.476696100E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 2.75, - well_depth = 80), - note = "RUS 78" - ) - -species(name = "H2O", - atoms = " H:2 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, - 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, - -3.029372670E+04, -8.490322080E-01] ), - NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, - -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, - -3.000429710E+04, 4.966770100E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.605, - well_depth = 572.4, - dipole = 1.844, - rot_relax = 4), - note = "L 8/89" - ) - -species(name = "HO2", - atoms = " H:1 O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03, - 2.115828910E-05, -2.427638940E-08, 9.292251240E-12, - 2.948080400E+02, 3.716662450E+00] ), - NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03, - -6.336581500E-07, 1.142463700E-10, -1.079085350E-14, - 1.118567130E+02, 3.785102150E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.458, - well_depth = 107.4, - rot_relax = 1), - note = "L 5/89" - ) - -species(name = "H2O2", - atoms = " H:2 O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.276112690E+00, -5.428224170E-04, - 1.673357010E-05, -2.157708130E-08, 8.624543630E-12, - -1.770258210E+04, 3.435050740E+00] ), - NASA( [ 1000.00, 3500.00], [ 4.165002850E+00, 4.908316940E-03, - -1.901392250E-06, 3.711859860E-10, -2.879083050E-14, - -1.786178770E+04, 2.916156620E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.458, - well_depth = 107.4, - rot_relax = 3.8), - note = "L 7/88" - ) - -species(name = "C", - atoms = " C:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.554239550E+00, -3.215377240E-04, - 7.337922450E-07, -7.322348890E-10, 2.665214460E-13, - 8.544388320E+04, 4.531308480E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.492668880E+00, 4.798892840E-05, - -7.243350200E-08, 3.742910290E-11, -4.872778930E-15, - 8.545129530E+04, 4.801503730E+00] ) - ), - transport = gas_transport( - geom = "atom", - diam = 3.298, - well_depth = 71.4), - note = "L11/88" - ) - -species(name = "CH", - atoms = " C:1 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.489816650E+00, 3.238355410E-04, - -1.688990650E-06, 3.162173270E-09, -1.406090670E-12, - 7.079729340E+04, 2.084011080E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.878464730E+00, 9.709136810E-04, - 1.444456550E-07, -1.306878490E-10, 1.760793830E-14, - 7.101243640E+04, 5.484979990E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 2.75, - well_depth = 80), - note = "TPIS79" - ) - -species(name = "CH2", - atoms = " C:1 H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.762678670E+00, 9.688721430E-04, - 2.794898410E-06, -3.850911530E-09, 1.687417190E-12, - 4.600404010E+04, 1.562531850E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.874101130E+00, 3.656392920E-03, - -1.408945970E-06, 2.601795490E-10, -1.877275670E-14, - 4.626360400E+04, 6.171193240E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.8, - well_depth = 144), - note = "L S/93" - ) - -species(name = "CH2(S)", - atoms = " C:1 H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.198604110E+00, -2.366614190E-03, - 8.232962200E-06, -6.688159810E-09, 1.943147370E-12, - 5.049681630E+04, -7.691189670E-01] ), - NASA( [ 1000.00, 3500.00], [ 2.292038420E+00, 4.655886370E-03, - -2.011919470E-06, 4.179060000E-10, -3.397163650E-14, - 5.092599970E+04, 8.626501690E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.8, - well_depth = 144), - note = "L S/93" - ) - -species(name = "CH3", - atoms = " C:1 H:3 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.673590400E+00, 2.010951750E-03, - 5.730218560E-06, -6.871174250E-09, 2.543857340E-12, - 1.644499880E+04, 1.604564330E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.285717720E+00, 7.239900370E-03, - -2.987143480E-06, 5.956846440E-10, -4.671543940E-14, - 1.677558430E+04, 8.480071790E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.8, - well_depth = 144), - note = "L11/89" - ) - -species(name = "CH4", - atoms = " C:1 H:4 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 5.149876130E+00, -1.367097880E-02, - 4.918005990E-05, -4.847430260E-08, 1.666939560E-11, - -1.024664760E+04, -4.641303760E+00] ), - NASA( [ 1000.00, 3500.00], [ 7.485149500E-02, 1.339094670E-02, - -5.732858090E-06, 1.222925350E-09, -1.018152300E-13, - -9.468344590E+03, 1.843731800E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.746, - well_depth = 141.4, - polar = 2.6, - rot_relax = 13), - note = "L 8/88" - ) - -species(name = "CO", - atoms = " C:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04, - 1.016814330E-06, 9.070058840E-10, -9.044244990E-13, - -1.434408600E+04, 3.508409280E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03, - -9.988257710E-07, 2.300530080E-10, -2.036477160E-14, - -1.415187240E+04, 7.818687720E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.65, - well_depth = 98.1, - polar = 1.95, - rot_relax = 1.8), - note = "TPIS79" - ) - -species(name = "CO2", - atoms = " C:1 O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03, - -7.123562690E-06, 2.459190220E-09, -1.436995480E-13, - -4.837196970E+04, 9.901052220E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03, - -2.214814040E-06, 5.234901880E-10, -4.720841640E-14, - -4.875916600E+04, 2.271638060E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.763, - well_depth = 244, - polar = 2.65, - rot_relax = 2.1), - note = "L 7/88" - ) - -species(name = "HCO", - atoms = " H:1 C:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.221185840E+00, -3.243925320E-03, - 1.377994460E-05, -1.331440930E-08, 4.337688650E-12, - 3.839564960E+03, 3.394372430E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.772174380E+00, 4.956955260E-03, - -2.484456130E-06, 5.891617780E-10, -5.335087110E-14, - 4.011918150E+03, 9.798344920E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.59, - well_depth = 498), - note = "L12/89" - ) - -species(name = "CH2O", - atoms = " H:2 C:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.793723150E+00, -9.908333690E-03, - 3.732200080E-05, -3.792852610E-08, 1.317726520E-11, - -1.430895670E+04, 6.028129000E-01] ), - NASA( [ 1000.00, 3500.00], [ 1.760690080E+00, 9.200000820E-03, - -4.422588130E-06, 1.006412120E-09, -8.838556400E-14, - -1.399583230E+04, 1.365632300E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.59, - well_depth = 498, - rot_relax = 2), - note = "L 8/88" - ) - -species(name = "CH2OH", - atoms = " C:1 H:3 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.863889180E+00, 5.596723040E-03, - 5.932717910E-06, -1.045320120E-08, 4.369672780E-12, - -3.193913670E+03, 5.473022430E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.692665690E+00, 8.645767970E-03, - -3.751011200E-06, 7.872346360E-10, -6.485542010E-14, - -3.242506270E+03, 5.810432150E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.69, - well_depth = 417, - dipole = 1.7, - rot_relax = 2), - note = "GUNL93" - ) - -species(name = "CH3O", - atoms = " C:1 H:3 O:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.106204000E+00, 7.216595000E-03, - 5.338472000E-06, -7.377636000E-09, 2.075610000E-12, - 9.786011000E+02, 1.315217700E+01] ), - NASA( [ 1000.00, 3000.00], [ 3.770799000E+00, 7.871497000E-03, - -2.656384000E-06, 3.944431000E-10, -2.112616000E-14, - 1.278325200E+02, 2.929575000E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.69, - well_depth = 417, - dipole = 1.7, - rot_relax = 2), - note = "121686" - ) - -species(name = "CH3OH", - atoms = " C:1 H:4 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 5.715395820E+00, -1.523091290E-02, - 6.524411550E-05, -7.108068890E-08, 2.613526980E-11, - -2.564276560E+04, -1.504098230E+00] ), - NASA( [ 1000.00, 3500.00], [ 1.789707910E+00, 1.409382920E-02, - -6.365008350E-06, 1.381710850E-09, -1.170602200E-13, - -2.537487470E+04, 1.450236230E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.626, - well_depth = 481.8, - rot_relax = 1), - note = "L 8/88" - ) - -species(name = "C2H", - atoms = " C:2 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.889657330E+00, 1.340996110E-02, - -2.847695010E-05, 2.947910450E-08, -1.093315110E-11, - 6.683939320E+04, 6.222964380E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.167806520E+00, 4.752219020E-03, - -1.837870770E-06, 3.041902520E-10, -1.772327700E-14, - 6.712106500E+04, 6.635894750E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 4.1, - well_depth = 209, - rot_relax = 2.5), - note = "L 1/91" - ) - -species(name = "C2H2", - atoms = " C:2 H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 8.086810940E-01, 2.336156290E-02, - -3.551718150E-05, 2.801524370E-08, -8.500729740E-12, - 2.642898070E+04, 1.393970510E+01] ), - NASA( [ 1000.00, 3500.00], [ 4.147569640E+00, 5.961666640E-03, - -2.372948520E-06, 4.674121710E-10, -3.612352130E-14, - 2.593599920E+04, -1.230281210E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 4.1, - well_depth = 209, - rot_relax = 2.5), - note = "L 1/91" - ) - -species(name = "C2H3", - atoms = " C:2 H:3 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.212466450E+00, 1.514791620E-03, - 2.592094120E-05, -3.576578470E-08, 1.471508730E-11, - 3.485984680E+04, 8.510540250E+00] ), - NASA( [ 1000.00, 3500.00], [ 3.016724000E+00, 1.033022920E-02, - -4.680823490E-06, 1.017632880E-09, -8.626070410E-14, - 3.461287390E+04, 7.787323780E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 4.1, - well_depth = 209, - rot_relax = 1), - note = "L 2/92" - ) - -species(name = "C2H4", - atoms = " C:2 H:4 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.959201480E+00, -7.570522470E-03, - 5.709902920E-05, -6.915887530E-08, 2.698843730E-11, - 5.089775930E+03, 4.097330960E+00] ), - NASA( [ 1000.00, 3500.00], [ 2.036111160E+00, 1.464541510E-02, - -6.710779150E-06, 1.472229230E-09, -1.257060610E-13, - 4.939886140E+03, 1.030536930E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.971, - well_depth = 280.8, - rot_relax = 1.5), - note = "L 1/91" - ) - -species(name = "C2H5", - atoms = " C:2 H:5 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.306465680E+00, -4.186588920E-03, - 4.971428070E-05, -5.991266060E-08, 2.305090040E-11, - 1.284162650E+04, 4.707209240E+00] ), - NASA( [ 1000.00, 3500.00], [ 1.954656420E+00, 1.739727220E-02, - -7.982066680E-06, 1.752176890E-09, -1.496415760E-13, - 1.285752000E+04, 1.346243430E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 4.302, - well_depth = 252.3, - rot_relax = 1.5), - note = "L12/92" - ) - -species(name = "C2H6", - atoms = " C:2 H:6 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.291424920E+00, -5.501542700E-03, - 5.994382880E-05, -7.084662850E-08, 2.686857710E-11, - -1.152220550E+04, 2.666823160E+00] ), - NASA( [ 1000.00, 3500.00], [ 1.071881500E+00, 2.168526770E-02, - -1.002560670E-05, 2.214120010E-09, -1.900028900E-13, - -1.142639320E+04, 1.511561070E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 4.302, - well_depth = 252.3, - rot_relax = 1.5), - note = "L 8/88" - ) - -species(name = "HCCO", - atoms = " H:1 C:2 O:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.251721400E+00, 1.765502100E-02, - -2.372910100E-05, 1.727575900E-08, -5.066481100E-12, - 2.005944900E+04, 1.249041700E+01] ), - NASA( [ 1000.00, 4000.00], [ 5.628205800E+00, 4.085340100E-03, - -1.593454700E-06, 2.862605200E-10, -1.940783200E-14, - 1.932721500E+04, -3.930259500E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.5, - well_depth = 150, - rot_relax = 1), - note = "SRIC91" - ) - -species(name = "CH2CO", - atoms = " C:2 H:2 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.135836300E+00, 1.811887210E-02, - -1.739474740E-05, 9.343975680E-09, -2.014576150E-12, - -7.042918040E+03, 1.221564800E+01] ), - NASA( [ 1000.00, 3500.00], [ 4.511297320E+00, 9.003597450E-03, - -4.169396350E-06, 9.233458820E-10, -7.948382010E-14, - -7.551053110E+03, 6.322472050E-01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.97, - well_depth = 436, - rot_relax = 2), - note = "L 5/90" - ) - -species(name = "HCCOH", - atoms = " C:2 O:1 H:2 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 1.242373300E+00, 3.107220100E-02, - -5.086686400E-05, 4.313713100E-08, -1.401459400E-11, - 8.031614300E+03, 1.387431900E+01] ), - NASA( [ 1000.00, 5000.00], [ 5.923829100E+00, 6.792360000E-03, - -2.565856400E-06, 4.498784100E-10, -2.994010100E-14, - 7.264626000E+03, -7.601774200E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.97, - well_depth = 436, - rot_relax = 2), - note = "SRI91" - ) - -species(name = "N", - atoms = " N:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 5.610463700E+04, 4.193908700E+00] ), - NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04, - -1.190236900E-07, 3.022624500E-11, -2.036098200E-15, - 5.613377300E+04, 4.649609600E+00] ) - ), - transport = gas_transport( - geom = "atom", - diam = 3.298, - well_depth = 71.4), - note = "L 6/88" - ) - -species(name = "NH", - atoms = " N:1 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.492908500E+00, 3.117919800E-04, - -1.489048400E-06, 2.481644200E-09, -1.035696700E-12, - 4.188062900E+04, 1.848327800E+00] ), - NASA( [ 1000.00, 6000.00], [ 2.783692800E+00, 1.329843000E-03, - -4.247804700E-07, 7.834850100E-11, -5.504447000E-15, - 4.212084800E+04, 5.740779900E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 2.65, - well_depth = 80, - rot_relax = 4), - note = "And94" - ) - -species(name = "NH2", - atoms = " N:1 H:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.204002900E+00, -2.106138500E-03, - 7.106834800E-06, -5.611519700E-09, 1.644071700E-12, - 2.188591000E+04, -1.418424800E-01] ), - NASA( [ 1000.00, 6000.00], [ 2.834742100E+00, 3.207308200E-03, - -9.339080400E-07, 1.370295300E-10, -7.920614400E-15, - 2.217195700E+04, 6.520416300E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.65, - well_depth = 80, - polar = 2.26, - rot_relax = 4), - note = "And89" - ) - -species(name = "NH3", - atoms = " N:1 H:3 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.286027400E+00, -4.660523000E-03, - 2.171851300E-05, -2.280888700E-08, 8.263804600E-12, - -6.741728500E+03, -6.253727700E-01] ), - NASA( [ 1000.00, 6000.00], [ 2.634452100E+00, 5.666256000E-03, - -1.727867600E-06, 2.386716100E-10, -1.257878600E-14, - -6.544695800E+03, 6.566292800E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.92, - well_depth = 481, - dipole = 1.47, - rot_relax = 10), - note = "J 6/77" - ) - -species(name = "NNH", - atoms = " N:2 H:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.344692700E+00, -4.849707200E-03, - 2.005945900E-05, -2.172646400E-08, 7.946953900E-12, - 2.879197300E+04, 2.977941000E+00] ), - NASA( [ 1000.00, 6000.00], [ 3.766754400E+00, 2.891508200E-03, - -1.041662000E-06, 1.684259400E-10, -1.009189600E-14, - 2.865069700E+04, 4.470506700E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.798, - well_depth = 71.4, - rot_relax = 1), - note = "T07/93" - ) - -species(name = "NO", - atoms = " N:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03, - 1.104102200E-05, -9.336135400E-09, 2.803577000E-12, - 9.844623000E+03, 2.280846400E+00] ), - NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03, - -4.291704800E-07, 6.945766900E-11, -4.033609900E-15, - 9.920974600E+03, 6.369302700E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.621, - well_depth = 97.53, - polar = 1.76, - rot_relax = 4), - note = "RUS 78" - ) - -species(name = "NO2", - atoms = " N:1 O:2 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03, - 1.665781200E-05, -2.047542600E-08, 7.835056400E-12, - 2.896617900E+03, 6.311991700E+00] ), - NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03, - -8.280690600E-07, 1.574751000E-10, -1.051089500E-14, - 2.316498300E+03, -1.174169500E-01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.5, - well_depth = 200, - rot_relax = 1), - note = "L 7/88" - ) - -species(name = "N2O", - atoms = " N:2 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02, - -1.367131900E-05, 9.681980600E-09, -2.930718200E-12, - 8.741774400E+03, 1.075799200E+01] ), - NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03, - -9.585087400E-07, 1.600071200E-10, -9.775230300E-15, - 8.073404800E+03, -2.201720700E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.828, - well_depth = 232.4, - rot_relax = 1), - note = "L 7/88" - ) - -species(name = "HNO", - atoms = " H:1 N:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.533491600E+00, -5.669617100E-03, - 1.847320700E-05, -1.713709400E-08, 5.545457300E-12, - 1.154829700E+04, 1.749841700E+00] ), - NASA( [ 1000.00, 6000.00], [ 2.979250900E+00, 3.494405900E-03, - -7.854977800E-07, 5.747959400E-11, -1.933591600E-16, - 1.175058200E+04, 8.606372800E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.492, - well_depth = 116.7, - rot_relax = 1), - note = "And93" - ) - -species(name = "CN", - atoms = " C:1 N:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 3.612935100E+00, -9.555132700E-04, - 2.144297700E-06, -3.151632300E-10, -4.643035600E-13, - 5.170834000E+04, 3.980499500E+00] ), - NASA( [ 1000.00, 6000.00], [ 3.745980500E+00, 4.345077500E-05, - 2.970598400E-07, -6.865180600E-11, 4.413417300E-15, - 5.153618800E+04, 2.786760100E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.856, - well_depth = 75, - rot_relax = 1), - note = "HBH92" - ) - -species(name = "HCN", - atoms = " H:1 C:1 N:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.258988600E+00, 1.005117000E-02, - -1.335176300E-05, 1.009234900E-08, -3.008902800E-12, - 1.471263300E+04, 8.916441900E+00] ), - NASA( [ 1000.00, 6000.00], [ 3.802239200E+00, 3.146422800E-03, - -1.063218500E-06, 1.661975700E-10, -9.799757000E-15, - 1.440729200E+04, 1.575460100E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.63, - well_depth = 569, - rot_relax = 1), - note = "GRI/98" - ) - -species(name = "H2CN", - atoms = " H:2 C:1 N:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.851661000E+00, 5.695233100E-03, - 1.071140000E-06, -1.622612000E-09, -2.351108100E-13, - 2.863782000E+04, 8.992751100E+00] ), - NASA( [ 1000.00, 4000.00], [ 5.209703000E+00, 2.969291100E-03, - -2.855589100E-07, -1.635550000E-10, 3.043258900E-14, - 2.767710900E+04, -4.444478000E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.63, - well_depth = 569, - rot_relax = 1), - note = "41687" - ) - -species(name = "HCNN", - atoms = " C:1 N:2 H:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.524319400E+00, 1.596061900E-02, - -1.881635400E-05, 1.212554000E-08, -3.235737800E-12, - 5.426198400E+04, 1.167587000E+01] ), - NASA( [ 1000.00, 5000.00], [ 5.894636200E+00, 3.989595900E-03, - -1.598238000E-06, 2.924939500E-10, -2.009468600E-14, - 5.345294100E+04, -5.103050200E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 2.5, - well_depth = 150, - rot_relax = 1), - note = "SRI/94" - ) - -species(name = "HCNO", - atoms = " H:1 N:1 C:1 O:1 ", - thermo = ( - NASA( [ 300.00, 1382.00], [ 2.647279890E+00, 1.275053420E-02, - -1.047942360E-05, 4.414328360E-09, -7.575214660E-13, - 1.929902520E+04, 1.073329720E+01] ), - NASA( [ 1382.00, 5000.00], [ 6.598604560E+00, 3.027786260E-03, - -1.077043460E-06, 1.716665280E-10, -1.014393910E-14, - 1.796613390E+04, -1.033065990E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.828, - well_depth = 232.4, - rot_relax = 1), - note = "BDEA94" - ) - -species(name = "HOCN", - atoms = " H:1 N:1 C:1 O:1 ", - thermo = ( - NASA( [ 300.00, 1368.00], [ 3.786049520E+00, 6.886679220E-03, - -3.214878640E-06, 5.171957670E-10, 1.193607880E-14, - -2.826984000E+03, 5.632921620E+00] ), - NASA( [ 1368.00, 5000.00], [ 5.897848850E+00, 3.167893930E-03, - -1.118010640E-06, 1.772431440E-10, -1.043391770E-14, - -3.706533310E+03, -6.181678250E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.828, - well_depth = 232.4, - rot_relax = 1), - note = "BDEA94" - ) - -species(name = "HNCO", - atoms = " H:1 N:1 C:1 O:1 ", - thermo = ( - NASA( [ 300.00, 1478.00], [ 3.630963170E+00, 7.302823570E-03, - -2.280500030E-06, -6.612712980E-10, 3.622357520E-13, - -1.558736360E+04, 6.194577270E+00] ), - NASA( [ 1478.00, 5000.00], [ 6.223951340E+00, 3.178640040E-03, - -1.093787550E-06, 1.707351630E-10, -9.950219550E-15, - -1.665993440E+04, -8.382247410E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.828, - well_depth = 232.4, - rot_relax = 1), - note = "BDEA94" - ) - -species(name = "NCO", - atoms = " N:1 C:1 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 2.826930800E+00, 8.805168800E-03, - -8.386613400E-06, 4.801696400E-09, -1.331359500E-12, - 1.468247700E+04, 9.550464600E+00] ), - NASA( [ 1000.00, 6000.00], [ 5.152184500E+00, 2.305176100E-03, - -8.803315300E-07, 1.478909800E-10, -9.097799600E-15, - 1.400412300E+04, -2.544266000E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.828, - well_depth = 232.4, - rot_relax = 1), - note = "EA 93" - ) - -species(name = "N2", - atoms = " N:2 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03, - -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, - -1.020899900E+03, 3.950372000E+00] ), - NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03, - -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, - -9.227977000E+02, 5.980528000E+00] ) - ), - transport = gas_transport( - geom = "linear", - diam = 3.621, - well_depth = 97.53, - polar = 1.76, - rot_relax = 4), - note = "121286" - ) - -species(name = "AR", - atoms = " Ar:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - -7.453750000E+02, 4.366000000E+00] ), - NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - -7.453750000E+02, 4.366000000E+00] ) - ), - transport = gas_transport( - geom = "atom", - diam = 3.33, - well_depth = 136.5), - note = "120186" - ) - -species(name = "C3H7", - atoms = " C:3 H:7 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 1.051551800E+00, 2.599198000E-02, - 2.380054000E-06, -1.960956900E-08, 9.373247000E-12, - 1.063186300E+04, 2.112255900E+01] ), - NASA( [ 1000.00, 5000.00], [ 7.702698700E+00, 1.604420300E-02, - -5.283322000E-06, 7.629859000E-10, -3.939228400E-14, - 8.298433600E+03, -1.548018000E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 4.982, - well_depth = 266.8, - rot_relax = 1), - note = "L 9/84" - ) - -species(name = "C3H8", - atoms = " C:3 H:8 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02, - 6.105972700E-06, -2.197749900E-08, 9.514925300E-12, - -1.395852000E+04, 1.920169100E+01] ), - NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02, - -6.271849100E-06, 9.147564900E-10, -4.783806900E-14, - -1.646751600E+04, -1.789234900E+01] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 4.982, - well_depth = 266.8, - rot_relax = 1), - note = "L 4/85" - ) - -species(name = "CH2CHO", - atoms = " O:1 H:3 C:2 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 3.409062000E+00, 1.073857400E-02, - 1.891492000E-06, -7.158583000E-09, 2.867385000E-12, - 1.521476600E+03, 9.558290000E+00] ), - NASA( [ 1000.00, 5000.00], [ 5.975670000E+00, 8.130591000E-03, - -2.743624000E-06, 4.070304000E-10, -2.176017000E-14, - 4.903218000E+02, -5.045251000E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.97, - well_depth = 436, - rot_relax = 2), - note = "SAND86" - ) - -species(name = "CH3CHO", - atoms = " C:2 H:4 O:1 ", - thermo = ( - NASA( [ 200.00, 1000.00], [ 4.729459500E+00, -3.193285800E-03, - 4.753492100E-05, -5.745861100E-08, 2.193111200E-11, - -2.157287800E+04, 4.103015900E+00] ), - NASA( [ 1000.00, 6000.00], [ 5.404110800E+00, 1.172305900E-02, - -4.226313700E-06, 6.837245100E-10, -4.098486300E-14, - -2.259312200E+04, -3.480791700E+00] ) - ), - transport = gas_transport( - geom = "nonlinear", - diam = 3.97, - well_depth = 436, - rot_relax = 2), - note = "L 8/88" - ) - - - -#------------------------------------------------------------------------------- -# Reaction data -#------------------------------------------------------------------------------- - -# Reaction 1 -three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0], - efficiencies = " AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4 ") - -# Reaction 2 -three_body_reaction( "O + H + M <=> OH + M", [5.00000E+17, -1, 0], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 3 -reaction( "O + H2 <=> H + OH", [3.87000E+04, 2.7, 6260]) - -# Reaction 4 -reaction( "O + HO2 <=> OH + O2", [2.00000E+13, 0, 0]) - -# Reaction 5 -reaction( "O + H2O2 <=> OH + HO2", [9.63000E+06, 2, 4000]) - -# Reaction 6 -reaction( "O + CH <=> H + CO", [5.70000E+13, 0, 0]) - -# Reaction 7 -reaction( "O + CH2 <=> H + HCO", [8.00000E+13, 0, 0]) - -# Reaction 8 -reaction( "O + CH2(S) <=> H2 + CO", [1.50000E+13, 0, 0]) - -# Reaction 9 -reaction( "O + CH2(S) <=> H + HCO", [1.50000E+13, 0, 0]) - -# Reaction 10 -reaction( "O + CH3 <=> H + CH2O", [5.06000E+13, 0, 0]) - -# Reaction 11 -reaction( "O + CH4 <=> OH + CH3", [1.02000E+09, 1.5, 8600]) - -# Reaction 12 -falloff_reaction( "O + CO (+ M) <=> CO2 (+ M)", - kf = [1.80000E+10, 0, 2385], - kf0 = [6.02000E+14, 0, 3000], - efficiencies = " AR:0.5 C2H6:3 CH4:2 CO:1.5 CO2:3.5 H2:2 H2O:6 O2:6 ") - -# Reaction 13 -reaction( "O + HCO <=> OH + CO", [3.00000E+13, 0, 0]) - -# Reaction 14 -reaction( "O + HCO <=> H + CO2", [3.00000E+13, 0, 0]) - -# Reaction 15 -reaction( "O + CH2O <=> OH + HCO", [3.90000E+13, 0, 3540]) - -# Reaction 16 -reaction( "O + CH2OH <=> OH + CH2O", [1.00000E+13, 0, 0]) - -# Reaction 17 -reaction( "O + CH3O <=> OH + CH2O", [1.00000E+13, 0, 0]) - -# Reaction 18 -reaction( "O + CH3OH <=> OH + CH2OH", [3.88000E+05, 2.5, 3100]) - -# Reaction 19 -reaction( "O + CH3OH <=> OH + CH3O", [1.30000E+05, 2.5, 5000]) - -# Reaction 20 -reaction( "O + C2H <=> CH + CO", [5.00000E+13, 0, 0]) - -# Reaction 21 -reaction( "O + C2H2 <=> H + HCCO", [1.35000E+07, 2, 1900]) - -# Reaction 22 -reaction( "O + C2H2 <=> OH + C2H", [4.60000E+19, -1.41, 28950]) - -# Reaction 23 -reaction( "O + C2H2 <=> CO + CH2", [6.94000E+06, 2, 1900]) - -# Reaction 24 -reaction( "O + C2H3 <=> H + CH2CO", [3.00000E+13, 0, 0]) - -# Reaction 25 -reaction( "O + C2H4 <=> CH3 + HCO", [1.25000E+07, 1.83, 220]) - -# Reaction 26 -reaction( "O + C2H5 <=> CH3 + CH2O", [2.24000E+13, 0, 0]) - -# Reaction 27 -reaction( "O + C2H6 <=> OH + C2H5", [8.98000E+07, 1.92, 5690]) - -# Reaction 28 -reaction( "O + HCCO <=> H + 2 CO", [1.00000E+14, 0, 0]) - -# Reaction 29 -reaction( "O + CH2CO <=> OH + HCCO", [1.00000E+13, 0, 8000]) - -# Reaction 30 -reaction( "O + CH2CO <=> CH2 + CO2", [1.75000E+12, 0, 1350]) - -# Reaction 31 -reaction( "O2 + CO <=> O + CO2", [2.50000E+12, 0, 47800]) - -# Reaction 32 -reaction( "O2 + CH2O <=> HO2 + HCO", [1.00000E+14, 0, 40000]) - -# Reaction 33 -three_body_reaction( "H + O2 + M <=> HO2 + M", [2.80000E+18, -0.86, 0], - efficiencies = " AR:0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0 N2:0 O2:0 ") - -# Reaction 34 -reaction( "H + 2 O2 <=> HO2 + O2", [2.08000E+19, -1.24, 0]) - -# Reaction 35 -reaction( "H + O2 + H2O <=> HO2 + H2O", [1.12600E+19, -0.76, 0]) - -# Reaction 36 -reaction( "H + O2 + N2 <=> HO2 + N2", [2.60000E+19, -1.24, 0]) - -# Reaction 37 -reaction( "H + O2 + AR <=> HO2 + AR", [7.00000E+17, -0.8, 0]) - -# Reaction 38 -reaction( "H + O2 <=> O + OH", [2.65000E+16, -0.6707, 17041]) - -# Reaction 39 -three_body_reaction( "2 H + M <=> H2 + M", [1.00000E+18, -1, 0], - efficiencies = " AR:0.63 C2H6:3 CH4:2 CO2:0 H2:0 H2O:0 ") - -# Reaction 40 -reaction( "2 H + H2 <=> 2 H2", [9.00000E+16, -0.6, 0]) - -# Reaction 41 -reaction( "2 H + H2O <=> H2 + H2O", [6.00000E+19, -1.25, 0]) - -# Reaction 42 -reaction( "2 H + CO2 <=> H2 + CO2", [5.50000E+20, -2, 0]) - -# Reaction 43 -three_body_reaction( "H + OH + M <=> H2O + M", [2.20000E+22, -2, 0], - efficiencies = " AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65 ") - -# Reaction 44 -reaction( "H + HO2 <=> O + H2O", [3.97000E+12, 0, 671]) - -# Reaction 45 -reaction( "H + HO2 <=> O2 + H2", [4.48000E+13, 0, 1068]) - -# Reaction 46 -reaction( "H + HO2 <=> 2 OH", [8.40000E+13, 0, 635]) - -# Reaction 47 -reaction( "H + H2O2 <=> HO2 + H2", [1.21000E+07, 2, 5200]) - -# Reaction 48 -reaction( "H + H2O2 <=> OH + H2O", [1.00000E+13, 0, 3600]) - -# Reaction 49 -reaction( "H + CH <=> C + H2", [1.65000E+14, 0, 0]) - -# Reaction 50 -falloff_reaction( "H + CH2 (+ M) <=> CH3 (+ M)", - kf = [6.00000E+14, 0, 0], - kf0 = [1.04000E+26, -2.76, 1600], - falloff = Troe(A = 0.562, T3 = 91, T1 = 5836, T2 = 8552), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 51 -reaction( "H + CH2(S) <=> CH + H2", [3.00000E+13, 0, 0]) - -# Reaction 52 -falloff_reaction( "H + CH3 (+ M) <=> CH4 (+ M)", - kf = [1.39000E+16, -0.534, 536], - kf0 = [2.62000E+33, -4.76, 2440], - falloff = Troe(A = 0.783, T3 = 74, T1 = 2941, T2 = 6964), - efficiencies = " AR:0.7 C2H6:3 CH4:3 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 53 -reaction( "H + CH4 <=> CH3 + H2", [6.60000E+08, 1.62, 10840]) - -# Reaction 54 -falloff_reaction( "H + HCO (+ M) <=> CH2O (+ M)", - kf = [1.09000E+12, 0.48, -260], - kf0 = [2.47000E+24, -2.57, 425], - falloff = Troe(A = 0.7824, T3 = 271, T1 = 2755, T2 = 6570), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 55 -reaction( "H + HCO <=> H2 + CO", [7.34000E+13, 0, 0]) - -# Reaction 56 -falloff_reaction( "H + CH2O (+ M) <=> CH2OH (+ M)", - kf = [5.40000E+11, 0.454, 3600], - kf0 = [1.27000E+32, -4.82, 6530], - falloff = Troe(A = 0.7187, T3 = 103, T1 = 1291, T2 = 4160), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 57 -falloff_reaction( "H + CH2O (+ M) <=> CH3O (+ M)", - kf = [5.40000E+11, 0.454, 2600], - kf0 = [2.20000E+30, -4.8, 5560], - falloff = Troe(A = 0.758, T3 = 94, T1 = 1555, T2 = 4200), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 58 -reaction( "H + CH2O <=> HCO + H2", [5.74000E+07, 1.9, 2742]) - -# Reaction 59 -falloff_reaction( "H + CH2OH (+ M) <=> CH3OH (+ M)", - kf = [1.05500E+12, 0.5, 86], - kf0 = [4.36000E+31, -4.65, 5080], - falloff = Troe(A = 0.6, T3 = 100, T1 = 90000, T2 = 10000), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 60 -reaction( "H + CH2OH <=> H2 + CH2O", [2.00000E+13, 0, 0]) - -# Reaction 61 -reaction( "H + CH2OH <=> OH + CH3", [1.65000E+11, 0.65, -284]) - -# Reaction 62 -reaction( "H + CH2OH <=> CH2(S) + H2O", [3.28000E+13, -0.09, 610]) - -# Reaction 63 -falloff_reaction( "H + CH3O (+ M) <=> CH3OH (+ M)", - kf = [2.43000E+12, 0.515, 50], - kf0 = [4.66000E+41, -7.44, 14080], - falloff = Troe(A = 0.7, T3 = 100, T1 = 90000, T2 = 10000), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 64 -reaction( "H + CH3O <=> H + CH2OH", [4.15000E+07, 1.63, 1924]) - -# Reaction 65 -reaction( "H + CH3O <=> H2 + CH2O", [2.00000E+13, 0, 0]) - -# Reaction 66 -reaction( "H + CH3O <=> OH + CH3", [1.50000E+12, 0.5, -110]) - -# Reaction 67 -reaction( "H + CH3O <=> CH2(S) + H2O", [2.62000E+14, -0.23, 1070]) - -# Reaction 68 -reaction( "H + CH3OH <=> CH2OH + H2", [1.70000E+07, 2.1, 4870]) - -# Reaction 69 -reaction( "H + CH3OH <=> CH3O + H2", [4.20000E+06, 2.1, 4870]) - -# Reaction 70 -falloff_reaction( "H + C2H (+ M) <=> C2H2 (+ M)", - kf = [1.00000E+17, -1, 0], - kf0 = [3.75000E+33, -4.8, 1900], - falloff = Troe(A = 0.6464, T3 = 132, T1 = 1315, T2 = 5566), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 71 -falloff_reaction( "H + C2H2 (+ M) <=> C2H3 (+ M)", - kf = [5.60000E+12, 0, 2400], - kf0 = [3.80000E+40, -7.27, 7220], - falloff = Troe(A = 0.7507, T3 = 98.5, T1 = 1302, T2 = 4167), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 72 -falloff_reaction( "H + C2H3 (+ M) <=> C2H4 (+ M)", - kf = [6.08000E+12, 0.27, 280], - kf0 = [1.40000E+30, -3.86, 3320], - falloff = Troe(A = 0.782, T3 = 207.5, T1 = 2663, T2 = 6095), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 73 -reaction( "H + C2H3 <=> H2 + C2H2", [3.00000E+13, 0, 0]) - -# Reaction 74 -falloff_reaction( "H + C2H4 (+ M) <=> C2H5 (+ M)", - kf = [5.40000E+11, 0.454, 1820], - kf0 = [6.00000E+41, -7.62, 6970], - falloff = Troe(A = 0.9753, T3 = 210, T1 = 984, T2 = 4374), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 75 -reaction( "H + C2H4 <=> C2H3 + H2", [1.32500E+06, 2.53, 12240]) - -# Reaction 76 -falloff_reaction( "H + C2H5 (+ M) <=> C2H6 (+ M)", - kf = [5.21000E+17, -0.99, 1580], - kf0 = [1.99000E+41, -7.08, 6685], - falloff = Troe(A = 0.8422, T3 = 125, T1 = 2219, T2 = 6882), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 77 -reaction( "H + C2H5 <=> H2 + C2H4", [2.00000E+12, 0, 0]) - -# Reaction 78 -reaction( "H + C2H6 <=> C2H5 + H2", [1.15000E+08, 1.9, 7530]) - -# Reaction 79 -reaction( "H + HCCO <=> CH2(S) + CO", [1.00000E+14, 0, 0]) - -# Reaction 80 -reaction( "H + CH2CO <=> HCCO + H2", [5.00000E+13, 0, 8000]) - -# Reaction 81 -reaction( "H + CH2CO <=> CH3 + CO", [1.13000E+13, 0, 3428]) - -# Reaction 82 -reaction( "H + HCCOH <=> H + CH2CO", [1.00000E+13, 0, 0]) - -# Reaction 83 -falloff_reaction( "H2 + CO (+ M) <=> CH2O (+ M)", - kf = [4.30000E+07, 1.5, 79600], - kf0 = [5.07000E+27, -3.42, 84350], - falloff = Troe(A = 0.932, T3 = 197, T1 = 1540, T2 = 10300), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 84 -reaction( "OH + H2 <=> H + H2O", [2.16000E+08, 1.51, 3430]) - -# Reaction 85 -falloff_reaction( "2 OH (+ M) <=> H2O2 (+ M)", - kf = [7.40000E+13, -0.37, 0], - kf0 = [2.30000E+18, -0.9, -1700], - falloff = Troe(A = 0.7346, T3 = 94, T1 = 1756, T2 = 5182), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 86 -reaction( "2 OH <=> O + H2O", [3.57000E+04, 2.4, -2110]) - -# Reaction 87 -reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500], - options = ["duplicate"]) - -# Reaction 88 -reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427], - options = ["duplicate"]) - -# Reaction 89 -reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410], - options = ["duplicate"]) - -# Reaction 90 -reaction( "OH + C <=> H + CO", [5.00000E+13, 0, 0]) - -# Reaction 91 -reaction( "OH + CH <=> H + HCO", [3.00000E+13, 0, 0]) - -# Reaction 92 -reaction( "OH + CH2 <=> H + CH2O", [2.00000E+13, 0, 0]) - -# Reaction 93 -reaction( "OH + CH2 <=> CH + H2O", [1.13000E+07, 2, 3000]) - -# Reaction 94 -reaction( "OH + CH2(S) <=> H + CH2O", [3.00000E+13, 0, 0]) - -# Reaction 95 -falloff_reaction( "OH + CH3 (+ M) <=> CH3OH (+ M)", - kf = [2.79000E+18, -1.43, 1330], - kf0 = [4.00000E+36, -5.92, 3140], - falloff = Troe(A = 0.412, T3 = 195, T1 = 5900, T2 = 6394), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 96 -reaction( "OH + CH3 <=> CH2 + H2O", [5.60000E+07, 1.6, 5420]) - -# Reaction 97 -reaction( "OH + CH3 <=> CH2(S) + H2O", [6.44000E+17, -1.34, 1417]) - -# Reaction 98 -reaction( "OH + CH4 <=> CH3 + H2O", [1.00000E+08, 1.6, 3120]) - -# Reaction 99 -reaction( "OH + CO <=> H + CO2", [4.76000E+07, 1.228, 70]) - -# Reaction 100 -reaction( "OH + HCO <=> H2O + CO", [5.00000E+13, 0, 0]) - -# Reaction 101 -reaction( "OH + CH2O <=> HCO + H2O", [3.43000E+09, 1.18, -447]) - -# Reaction 102 -reaction( "OH + CH2OH <=> H2O + CH2O", [5.00000E+12, 0, 0]) - -# Reaction 103 -reaction( "OH + CH3O <=> H2O + CH2O", [5.00000E+12, 0, 0]) - -# Reaction 104 -reaction( "OH + CH3OH <=> CH2OH + H2O", [1.44000E+06, 2, -840]) - -# Reaction 105 -reaction( "OH + CH3OH <=> CH3O + H2O", [6.30000E+06, 2, 1500]) - -# Reaction 106 -reaction( "OH + C2H <=> H + HCCO", [2.00000E+13, 0, 0]) - -# Reaction 107 -reaction( "OH + C2H2 <=> H + CH2CO", [2.18000E-04, 4.5, -1000]) - -# Reaction 108 -reaction( "OH + C2H2 <=> H + HCCOH", [5.04000E+05, 2.3, 13500]) - -# Reaction 109 -reaction( "OH + C2H2 <=> C2H + H2O", [3.37000E+07, 2, 14000]) - -# Reaction 110 -reaction( "OH + C2H2 <=> CH3 + CO", [4.83000E-04, 4, -2000]) - -# Reaction 111 -reaction( "OH + C2H3 <=> H2O + C2H2", [5.00000E+12, 0, 0]) - -# Reaction 112 -reaction( "OH + C2H4 <=> C2H3 + H2O", [3.60000E+06, 2, 2500]) - -# Reaction 113 -reaction( "OH + C2H6 <=> C2H5 + H2O", [3.54000E+06, 2.12, 870]) - -# Reaction 114 -reaction( "OH + CH2CO <=> HCCO + H2O", [7.50000E+12, 0, 2000]) - -# Reaction 115 -reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630], - options = ["duplicate"]) - -# Reaction 116 -reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000], - options = ["duplicate"]) - -# Reaction 117 -reaction( "HO2 + CH2 <=> OH + CH2O", [2.00000E+13, 0, 0]) - -# Reaction 118 -reaction( "HO2 + CH3 <=> O2 + CH4", [1.00000E+12, 0, 0]) - -# Reaction 119 -reaction( "HO2 + CH3 <=> OH + CH3O", [3.78000E+13, 0, 0]) - -# Reaction 120 -reaction( "HO2 + CO <=> OH + CO2", [1.50000E+14, 0, 23600]) - -# Reaction 121 -reaction( "HO2 + CH2O <=> HCO + H2O2", [5.60000E+06, 2, 12000]) - -# Reaction 122 -reaction( "C + O2 <=> O + CO", [5.80000E+13, 0, 576]) - -# Reaction 123 -reaction( "C + CH2 <=> H + C2H", [5.00000E+13, 0, 0]) - -# Reaction 124 -reaction( "C + CH3 <=> H + C2H2", [5.00000E+13, 0, 0]) - -# Reaction 125 -reaction( "CH + O2 <=> O + HCO", [6.71000E+13, 0, 0]) - -# Reaction 126 -reaction( "CH + H2 <=> H + CH2", [1.08000E+14, 0, 3110]) - -# Reaction 127 -reaction( "CH + H2O <=> H + CH2O", [5.71000E+12, 0, -755]) - -# Reaction 128 -reaction( "CH + CH2 <=> H + C2H2", [4.00000E+13, 0, 0]) - -# Reaction 129 -reaction( "CH + CH3 <=> H + C2H3", [3.00000E+13, 0, 0]) - -# Reaction 130 -reaction( "CH + CH4 <=> H + C2H4", [6.00000E+13, 0, 0]) - -# Reaction 131 -falloff_reaction( "CH + CO (+ M) <=> HCCO (+ M)", - kf = [5.00000E+13, 0, 0], - kf0 = [2.69000E+28, -3.74, 1936], - falloff = Troe(A = 0.5757, T3 = 237, T1 = 1652, T2 = 5069), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 132 -reaction( "CH + CO2 <=> HCO + CO", [1.90000E+14, 0, 15792]) - -# Reaction 133 -reaction( "CH + CH2O <=> H + CH2CO", [9.46000E+13, 0, -515]) - -# Reaction 134 -reaction( "CH + HCCO <=> CO + C2H2", [5.00000E+13, 0, 0]) - -# Reaction 135 -reaction( "CH2 + O2 => OH + H + CO", [5.00000E+12, 0, 1500]) - -# Reaction 136 -reaction( "CH2 + H2 <=> H + CH3", [5.00000E+05, 2, 7230]) - -# Reaction 137 -reaction( "2 CH2 <=> H2 + C2H2", [1.60000E+15, 0, 11944]) - -# Reaction 138 -reaction( "CH2 + CH3 <=> H + C2H4", [4.00000E+13, 0, 0]) - -# Reaction 139 -reaction( "CH2 + CH4 <=> 2 CH3", [2.46000E+06, 2, 8270]) - -# Reaction 140 -falloff_reaction( "CH2 + CO (+ M) <=> CH2CO (+ M)", - kf = [8.10000E+11, 0.5, 4510], - kf0 = [2.69000E+33, -5.11, 7095], - falloff = Troe(A = 0.5907, T3 = 275, T1 = 1226, T2 = 5185), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 141 -reaction( "CH2 + HCCO <=> C2H3 + CO", [3.00000E+13, 0, 0]) - -# Reaction 142 -reaction( "CH2(S) + N2 <=> CH2 + N2", [1.50000E+13, 0, 600]) - -# Reaction 143 -reaction( "CH2(S) + AR <=> CH2 + AR", [9.00000E+12, 0, 600]) - -# Reaction 144 -reaction( "CH2(S) + O2 <=> H + OH + CO", [2.80000E+13, 0, 0]) - -# Reaction 145 -reaction( "CH2(S) + O2 <=> CO + H2O", [1.20000E+13, 0, 0]) - -# Reaction 146 -reaction( "CH2(S) + H2 <=> CH3 + H", [7.00000E+13, 0, 0]) - -# Reaction 147 -falloff_reaction( "CH2(S) + H2O (+ M) <=> CH3OH (+ M)", - kf = [4.82000E+17, -1.16, 1145], - kf0 = [1.88000E+38, -6.36, 5040], - falloff = Troe(A = 0.6027, T3 = 208, T1 = 3922, T2 = 10180), - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 148 -reaction( "CH2(S) + H2O <=> CH2 + H2O", [3.00000E+13, 0, 0]) - -# Reaction 149 -reaction( "CH2(S) + CH3 <=> H + C2H4", [1.20000E+13, 0, -570]) - -# Reaction 150 -reaction( "CH2(S) + CH4 <=> 2 CH3", [1.60000E+13, 0, -570]) - -# Reaction 151 -reaction( "CH2(S) + CO <=> CH2 + CO", [9.00000E+12, 0, 0]) - -# Reaction 152 -reaction( "CH2(S) + CO2 <=> CH2 + CO2", [7.00000E+12, 0, 0]) - -# Reaction 153 -reaction( "CH2(S) + CO2 <=> CO + CH2O", [1.40000E+13, 0, 0]) - -# Reaction 154 -reaction( "CH2(S) + C2H6 <=> CH3 + C2H5", [4.00000E+13, 0, -550]) - -# Reaction 155 -reaction( "CH3 + O2 <=> O + CH3O", [3.56000E+13, 0, 30480]) - -# Reaction 156 -reaction( "CH3 + O2 <=> OH + CH2O", [2.31000E+12, 0, 20315]) - -# Reaction 157 -reaction( "CH3 + H2O2 <=> HO2 + CH4", [2.45000E+04, 2.47, 5180]) - -# Reaction 158 -falloff_reaction( "2 CH3 (+ M) <=> C2H6 (+ M)", - kf = [6.77000E+16, -1.18, 654], - kf0 = [3.40000E+41, -7.03, 2762], - falloff = Troe(A = 0.619, T3 = 73.2, T1 = 1180, T2 = 9999), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 159 -reaction( "2 CH3 <=> H + C2H5", [6.84000E+12, 0.1, 10600]) - -# Reaction 160 -reaction( "CH3 + HCO <=> CH4 + CO", [2.64800E+13, 0, 0]) - -# Reaction 161 -reaction( "CH3 + CH2O <=> HCO + CH4", [3.32000E+03, 2.81, 5860]) - -# Reaction 162 -reaction( "CH3 + CH3OH <=> CH2OH + CH4", [3.00000E+07, 1.5, 9940]) - -# Reaction 163 -reaction( "CH3 + CH3OH <=> CH3O + CH4", [1.00000E+07, 1.5, 9940]) - -# Reaction 164 -reaction( "CH3 + C2H4 <=> C2H3 + CH4", [2.27000E+05, 2, 9200]) - -# Reaction 165 -reaction( "CH3 + C2H6 <=> C2H5 + CH4", [6.14000E+06, 1.74, 10450]) - -# Reaction 166 -reaction( "HCO + H2O <=> H + CO + H2O", [1.50000E+18, -1, 17000]) - -# Reaction 167 -three_body_reaction( "HCO + M <=> H + CO + M", [1.87000E+17, -1, 17000], - efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:0 ") - -# Reaction 168 -reaction( "HCO + O2 <=> HO2 + CO", [1.34500E+13, 0, 400]) - -# Reaction 169 -reaction( "CH2OH + O2 <=> HO2 + CH2O", [1.80000E+13, 0, 900]) - -# Reaction 170 -reaction( "CH3O + O2 <=> HO2 + CH2O", [4.28000E-13, 7.6, -3530]) - -# Reaction 171 -reaction( "C2H + O2 <=> HCO + CO", [1.00000E+13, 0, -755]) - -# Reaction 172 -reaction( "C2H + H2 <=> H + C2H2", [5.68000E+10, 0.9, 1993]) - -# Reaction 173 -reaction( "C2H3 + O2 <=> HCO + CH2O", [4.58000E+16, -1.39, 1015]) - -# Reaction 174 -falloff_reaction( "C2H4 (+ M) <=> H2 + C2H2 (+ M)", - kf = [8.00000E+12, 0.44, 86770], - kf0 = [1.58000E+51, -9.3, 97800], - falloff = Troe(A = 0.7345, T3 = 180, T1 = 1035, T2 = 5417), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 175 -reaction( "C2H5 + O2 <=> HO2 + C2H4", [8.40000E+11, 0, 3875]) - -# Reaction 176 -reaction( "HCCO + O2 <=> OH + 2 CO", [3.20000E+12, 0, 854]) - -# Reaction 177 -reaction( "2 HCCO <=> 2 CO + C2H2", [1.00000E+13, 0, 0]) - -# Reaction 178 -reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355]) - -# Reaction 179 -reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500]) - -# Reaction 180 -reaction( "N + OH <=> NO + H", [3.36000E+13, 0, 385]) - -# Reaction 181 -reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810]) - -# Reaction 182 -reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150]) - -# Reaction 183 -reaction( "N2O + H <=> N2 + OH", [3.87000E+14, 0, 18880]) - -# Reaction 184 -reaction( "N2O + OH <=> N2 + HO2", [2.00000E+12, 0, 21060]) - -# Reaction 185 -falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)", - kf = [7.91000E+10, 0, 56020], - kf0 = [6.37000E+14, 0, 56640], - efficiencies = " AR:0.625 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 186 -reaction( "HO2 + NO <=> NO2 + OH", [2.11000E+12, 0, -480]) - -# Reaction 187 -three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 188 -reaction( "NO2 + O <=> NO + O2", [3.90000E+12, 0, -240]) - -# Reaction 189 -reaction( "NO2 + H <=> NO + OH", [1.32000E+14, 0, 360]) - -# Reaction 190 -reaction( "NH + O <=> NO + H", [4.00000E+13, 0, 0]) - -# Reaction 191 -reaction( "NH + H <=> N + H2", [3.20000E+13, 0, 330]) - -# Reaction 192 -reaction( "NH + OH <=> HNO + H", [2.00000E+13, 0, 0]) - -# Reaction 193 -reaction( "NH + OH <=> N + H2O", [2.00000E+09, 1.2, 0]) - -# Reaction 194 -reaction( "NH + O2 <=> HNO + O", [4.61000E+05, 2, 6500]) - -# Reaction 195 -reaction( "NH + O2 <=> NO + OH", [1.28000E+06, 1.5, 100]) - -# Reaction 196 -reaction( "NH + N <=> N2 + H", [1.50000E+13, 0, 0]) - -# Reaction 197 -reaction( "NH + H2O <=> HNO + H2", [2.00000E+13, 0, 13850]) - -# Reaction 198 -reaction( "NH + NO <=> N2 + OH", [2.16000E+13, -0.23, 0]) - -# Reaction 199 -reaction( "NH + NO <=> N2O + H", [3.65000E+14, -0.45, 0]) - -# Reaction 200 -reaction( "NH2 + O <=> OH + NH", [3.00000E+12, 0, 0]) - -# Reaction 201 -reaction( "NH2 + O <=> H + HNO", [3.90000E+13, 0, 0]) - -# Reaction 202 -reaction( "NH2 + H <=> NH + H2", [4.00000E+13, 0, 3650]) - -# Reaction 203 -reaction( "NH2 + OH <=> NH + H2O", [9.00000E+07, 1.5, -460]) - -# Reaction 204 -reaction( "NNH <=> N2 + H", [3.30000E+08, 0, 0]) - -# Reaction 205 -three_body_reaction( "NNH + M <=> N2 + H + M", [1.30000E+14, -0.11, 4980], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 206 -reaction( "NNH + O2 <=> HO2 + N2", [5.00000E+12, 0, 0]) - -# Reaction 207 -reaction( "NNH + O <=> OH + N2", [2.50000E+13, 0, 0]) - -# Reaction 208 -reaction( "NNH + O <=> NH + NO", [7.00000E+13, 0, 0]) - -# Reaction 209 -reaction( "NNH + H <=> H2 + N2", [5.00000E+13, 0, 0]) - -# Reaction 210 -reaction( "NNH + OH <=> H2O + N2", [2.00000E+13, 0, 0]) - -# Reaction 211 -reaction( "NNH + CH3 <=> CH4 + N2", [2.50000E+13, 0, 0]) - -# Reaction 212 -three_body_reaction( "H + NO + M <=> HNO + M", [4.48000E+19, -1.32, 740], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 213 -reaction( "HNO + O <=> NO + OH", [2.50000E+13, 0, 0]) - -# Reaction 214 -reaction( "HNO + H <=> H2 + NO", [9.00000E+11, 0.72, 660]) - -# Reaction 215 -reaction( "HNO + OH <=> NO + H2O", [1.30000E+07, 1.9, -950]) - -# Reaction 216 -reaction( "HNO + O2 <=> HO2 + NO", [1.00000E+13, 0, 13000]) - -# Reaction 217 -reaction( "CN + O <=> CO + N", [7.70000E+13, 0, 0]) - -# Reaction 218 -reaction( "CN + OH <=> NCO + H", [4.00000E+13, 0, 0]) - -# Reaction 219 -reaction( "CN + H2O <=> HCN + OH", [8.00000E+12, 0, 7460]) - -# Reaction 220 -reaction( "CN + O2 <=> NCO + O", [6.14000E+12, 0, -440]) - -# Reaction 221 -reaction( "CN + H2 <=> HCN + H", [2.95000E+05, 2.45, 2240]) - -# Reaction 222 -reaction( "NCO + O <=> NO + CO", [2.35000E+13, 0, 0]) - -# Reaction 223 -reaction( "NCO + H <=> NH + CO", [5.40000E+13, 0, 0]) - -# Reaction 224 -reaction( "NCO + OH <=> NO + H + CO", [2.50000E+12, 0, 0]) - -# Reaction 225 -reaction( "NCO + N <=> N2 + CO", [2.00000E+13, 0, 0]) - -# Reaction 226 -reaction( "NCO + O2 <=> NO + CO2", [2.00000E+12, 0, 20000]) - -# Reaction 227 -three_body_reaction( "NCO + M <=> N + CO + M", [3.10000E+14, 0, 54050], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 228 -reaction( "NCO + NO <=> N2O + CO", [1.90000E+17, -1.52, 740]) - -# Reaction 229 -reaction( "NCO + NO <=> N2 + CO2", [3.80000E+18, -2, 800]) - -# Reaction 230 -three_body_reaction( "HCN + M <=> H + CN + M", [1.04000E+29, -3.3, 126600], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 231 -reaction( "HCN + O <=> NCO + H", [2.03000E+04, 2.64, 4980]) - -# Reaction 232 -reaction( "HCN + O <=> NH + CO", [5.07000E+03, 2.64, 4980]) - -# Reaction 233 -reaction( "HCN + O <=> CN + OH", [3.91000E+09, 1.58, 26600]) - -# Reaction 234 -reaction( "HCN + OH <=> HOCN + H", [1.10000E+06, 2.03, 13370]) - -# Reaction 235 -reaction( "HCN + OH <=> HNCO + H", [4.40000E+03, 2.26, 6400]) - -# Reaction 236 -reaction( "HCN + OH <=> NH2 + CO", [1.60000E+02, 2.56, 9000]) - -# Reaction 237 -falloff_reaction( "H + HCN (+ M) <=> H2CN (+ M)", - kf = [3.30000E+13, 0, 0], - kf0 = [1.40000E+26, -3.4, 1900], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 238 -reaction( "H2CN + N <=> N2 + CH2", [6.00000E+13, 0, 400]) - -# Reaction 239 -reaction( "C + N2 <=> CN + N", [6.30000E+13, 0, 46020]) - -# Reaction 240 -reaction( "CH + N2 <=> HCN + N", [3.12000E+09, 0.88, 20130]) - -# Reaction 241 -falloff_reaction( "CH + N2 (+ M) <=> HCNN (+ M)", - kf = [3.10000E+12, 0.15, 0], - kf0 = [1.30000E+25, -3.16, 740], - falloff = Troe(A = 0.667, T3 = 235, T1 = 2117, T2 = 4536), - efficiencies = " AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 242 -reaction( "CH2 + N2 <=> HCN + NH", [1.00000E+13, 0, 74000]) - -# Reaction 243 -reaction( "CH2(S) + N2 <=> NH + HCN", [1.00000E+11, 0, 65000]) - -# Reaction 244 -reaction( "C + NO <=> CN + O", [1.90000E+13, 0, 0]) - -# Reaction 245 -reaction( "C + NO <=> CO + N", [2.90000E+13, 0, 0]) - -# Reaction 246 -reaction( "CH + NO <=> HCN + O", [4.10000E+13, 0, 0]) - -# Reaction 247 -reaction( "CH + NO <=> H + NCO", [1.62000E+13, 0, 0]) - -# Reaction 248 -reaction( "CH + NO <=> N + HCO", [2.46000E+13, 0, 0]) - -# Reaction 249 -reaction( "CH2 + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) - -# Reaction 250 -reaction( "CH2 + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) - -# Reaction 251 -reaction( "CH2 + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) - -# Reaction 252 -reaction( "CH2(S) + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) - -# Reaction 253 -reaction( "CH2(S) + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) - -# Reaction 254 -reaction( "CH2(S) + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) - -# Reaction 255 -reaction( "CH3 + NO <=> HCN + H2O", [9.60000E+13, 0, 28800]) - -# Reaction 256 -reaction( "CH3 + NO <=> H2CN + OH", [1.00000E+12, 0, 21750]) - -# Reaction 257 -reaction( "HCNN + O <=> CO + H + N2", [2.20000E+13, 0, 0]) - -# Reaction 258 -reaction( "HCNN + O <=> HCN + NO", [2.00000E+12, 0, 0]) - -# Reaction 259 -reaction( "HCNN + O2 <=> O + HCO + N2", [1.20000E+13, 0, 0]) - -# Reaction 260 -reaction( "HCNN + OH <=> H + HCO + N2", [1.20000E+13, 0, 0]) - -# Reaction 261 -reaction( "HCNN + H <=> CH2 + N2", [1.00000E+14, 0, 0]) - -# Reaction 262 -reaction( "HNCO + O <=> NH + CO2", [9.80000E+07, 1.41, 8500]) - -# Reaction 263 -reaction( "HNCO + O <=> HNO + CO", [1.50000E+08, 1.57, 44000]) - -# Reaction 264 -reaction( "HNCO + O <=> NCO + OH", [2.20000E+06, 2.11, 11400]) - -# Reaction 265 -reaction( "HNCO + H <=> NH2 + CO", [2.25000E+07, 1.7, 3800]) - -# Reaction 266 -reaction( "HNCO + H <=> H2 + NCO", [1.05000E+05, 2.5, 13300]) - -# Reaction 267 -reaction( "HNCO + OH <=> NCO + H2O", [3.30000E+07, 1.5, 3600]) - -# Reaction 268 -reaction( "HNCO + OH <=> NH2 + CO2", [3.30000E+06, 1.5, 3600]) - -# Reaction 269 -three_body_reaction( "HNCO + M <=> NH + CO + M", [1.18000E+16, 0, 84720], - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 270 -reaction( "HCNO + H <=> H + HNCO", [2.10000E+15, -0.69, 2850]) - -# Reaction 271 -reaction( "HCNO + H <=> OH + HCN", [2.70000E+11, 0.18, 2120]) - -# Reaction 272 -reaction( "HCNO + H <=> NH2 + CO", [1.70000E+14, -0.75, 2890]) - -# Reaction 273 -reaction( "HOCN + H <=> H + HNCO", [2.00000E+07, 2, 2000]) - -# Reaction 274 -reaction( "HCCO + NO <=> HCNO + CO", [9.00000E+12, 0, 0]) - -# Reaction 275 -reaction( "CH3 + N <=> H2CN + H", [6.10000E+14, -0.31, 290]) - -# Reaction 276 -reaction( "CH3 + N <=> HCN + H2", [3.70000E+12, 0.15, -90]) - -# Reaction 277 -reaction( "NH3 + H <=> NH2 + H2", [5.40000E+05, 2.4, 9915]) - -# Reaction 278 -reaction( "NH3 + OH <=> NH2 + H2O", [5.00000E+07, 1.6, 955]) - -# Reaction 279 -reaction( "NH3 + O <=> NH2 + OH", [9.40000E+06, 1.94, 6460]) - -# Reaction 280 -reaction( "NH + CO2 <=> HNO + CO", [1.00000E+13, 0, 14350]) - -# Reaction 281 -reaction( "CN + NO2 <=> NCO + NO", [6.16000E+15, -0.752, 345]) - -# Reaction 282 -reaction( "NCO + NO2 <=> N2O + CO2", [3.25000E+12, 0, -705]) - -# Reaction 283 -reaction( "N + CO2 <=> NO + CO", [3.00000E+12, 0, 11300]) - -# Reaction 284 -reaction( "O + CH3 => H + H2 + CO", [3.37000E+13, 0, 0]) - -# Reaction 285 -reaction( "O + C2H4 <=> H + CH2CHO", [6.70000E+06, 1.83, 220]) - -# Reaction 286 -reaction( "O + C2H5 <=> H + CH3CHO", [1.09600E+14, 0, 0]) - -# Reaction 287 -reaction( "OH + HO2 <=> O2 + H2O", [5.00000E+15, 0, 17330], - options = ["duplicate"]) - -# Reaction 288 -reaction( "OH + CH3 => H2 + CH2O", [8.00000E+09, 0.5, -1755]) - -# Reaction 289 -falloff_reaction( "CH + H2 (+ M) <=> CH3 (+ M)", - kf = [1.97000E+12, 0.43, -370], - kf0 = [4.82000E+25, -2.8, 590], - falloff = Troe(A = 0.578, T3 = 122, T1 = 2535, T2 = 9365), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 290 -reaction( "CH2 + O2 => 2 H + CO2", [5.80000E+12, 0, 1500]) - -# Reaction 291 -reaction( "CH2 + O2 <=> O + CH2O", [2.40000E+12, 0, 1500]) - -# Reaction 292 -reaction( "CH2 + CH2 => 2 H + C2H2", [2.00000E+14, 0, 10989]) - -# Reaction 293 -reaction( "CH2(S) + H2O => H2 + CH2O", [6.82000E+10, 0.25, -935]) - -# Reaction 294 -reaction( "C2H3 + O2 <=> O + CH2CHO", [3.03000E+11, 0.29, 11]) - -# Reaction 295 -reaction( "C2H3 + O2 <=> HO2 + C2H2", [1.33700E+06, 1.61, -384]) - -# Reaction 296 -reaction( "O + CH3CHO <=> OH + CH2CHO", [5.84000E+12, 0, 1808]) - -# Reaction 297 -reaction( "O + CH3CHO => OH + CH3 + CO", [5.84000E+12, 0, 1808]) - -# Reaction 298 -reaction( "O2 + CH3CHO => HO2 + CH3 + CO", [3.01000E+13, 0, 39150]) - -# Reaction 299 -reaction( "H + CH3CHO <=> CH2CHO + H2", [2.05000E+09, 1.16, 2405]) - -# Reaction 300 -reaction( "H + CH3CHO => CH3 + H2 + CO", [2.05000E+09, 1.16, 2405]) - -# Reaction 301 -reaction( "OH + CH3CHO => CH3 + H2O + CO", [2.34300E+10, 0.73, -1113]) - -# Reaction 302 -reaction( "HO2 + CH3CHO => CH3 + H2O2 + CO", [3.01000E+12, 0, 11923]) - -# Reaction 303 -reaction( "CH3 + CH3CHO => CH3 + CH4 + CO", [2.72000E+06, 1.77, 5920]) - -# Reaction 304 -falloff_reaction( "H + CH2CO (+ M) <=> CH2CHO (+ M)", - kf = [4.86500E+11, 0.422, -1755], - kf0 = [1.01200E+42, -7.63, 3854], - falloff = Troe(A = 0.465, T3 = 201, T1 = 1773, T2 = 5333), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 305 -reaction( "O + CH2CHO => H + CH2 + CO2", [1.50000E+14, 0, 0]) - -# Reaction 306 -reaction( "O2 + CH2CHO => OH + CO + CH2O", [1.81000E+10, 0, 0]) - -# Reaction 307 -reaction( "O2 + CH2CHO => OH + 2 HCO", [2.35000E+10, 0, 0]) - -# Reaction 308 -reaction( "H + CH2CHO <=> CH3 + HCO", [2.20000E+13, 0, 0]) - -# Reaction 309 -reaction( "H + CH2CHO <=> CH2CO + H2", [1.10000E+13, 0, 0]) - -# Reaction 310 -reaction( "OH + CH2CHO <=> H2O + CH2CO", [1.20000E+13, 0, 0]) - -# Reaction 311 -reaction( "OH + CH2CHO <=> HCO + CH2OH", [3.01000E+13, 0, 0]) - -# Reaction 312 -falloff_reaction( "CH3 + C2H5 (+ M) <=> C3H8 (+ M)", - kf = [9.43000E+12, 0, 0], - kf0 = [2.71000E+74, -16.82, 13065], - falloff = Troe(A = 0.1527, T3 = 291, T1 = 2742, T2 = 7748), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 313 -reaction( "O + C3H8 <=> OH + C3H7", [1.93000E+05, 2.68, 3716]) - -# Reaction 314 -reaction( "H + C3H8 <=> C3H7 + H2", [1.32000E+06, 2.54, 6756]) - -# Reaction 315 -reaction( "OH + C3H8 <=> C3H7 + H2O", [3.16000E+07, 1.8, 934]) - -# Reaction 316 -reaction( "C3H7 + H2O2 <=> HO2 + C3H8", [3.78000E+02, 2.72, 1500]) - -# Reaction 317 -reaction( "CH3 + C3H8 <=> C3H7 + CH4", [9.03000E-01, 3.65, 7154]) - -# Reaction 318 -falloff_reaction( "CH3 + C2H4 (+ M) <=> C3H7 (+ M)", - kf = [2.55000E+06, 1.6, 5700], - kf0 = [3.00000E+63, -14.6, 18170], - falloff = Troe(A = 0.1894, T3 = 277, T1 = 8748, T2 = 7891), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 319 -reaction( "O + C3H7 <=> C2H5 + CH2O", [9.64000E+13, 0, 0]) - -# Reaction 320 -falloff_reaction( "H + C3H7 (+ M) <=> C3H8 (+ M)", - kf = [3.61300E+13, 0, 0], - kf0 = [4.42000E+61, -13.545, 11357], - falloff = Troe(A = 0.315, T3 = 369, T1 = 3285, T2 = 6667), - efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") - -# Reaction 321 -reaction( "H + C3H7 <=> CH3 + C2H5", [4.06000E+06, 2.19, 890]) - -# Reaction 322 -reaction( "OH + C3H7 <=> C2H5 + CH2OH", [2.41000E+13, 0, 0]) - -# Reaction 323 -reaction( "HO2 + C3H7 <=> O2 + C3H8", [2.55000E+10, 0.255, -943]) - -# Reaction 324 -reaction( "HO2 + C3H7 => OH + C2H5 + CH2O", [2.41000E+13, 0, 0]) - -# Reaction 325 -reaction( "CH3 + C3H7 <=> 2 C2H5", [1.92700E+13, -0.32, 0]) diff --git a/test_problems/ck2cti_test/soot_blessed.cti b/test_problems/ck2cti_test/soot_blessed.cti deleted file mode 100644 index 886587b0d..000000000 --- a/test_problems/ck2cti_test/soot_blessed.cti +++ /dev/null @@ -1,174 +0,0 @@ -# -# -# -# -units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") - - -ideal_gas(name = "soot", - elements = " H O C ", - species = """ H H2 C6H5 A1C2HJ2 C10H7J1 C10H7J2 A2CH2-1 A2CH2-2 BIN5 BIN6 - """, - reactions = "all", - initial_state = state(temperature = 300.0, - pressure = OneAtm) ) - - - -#------------------------------------------------------------------------------- -# Species data -#------------------------------------------------------------------------------- - -species(name = "H", - atoms = " H:1 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 2.547162000E+04, -4.601176000E-01] ), - NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, - 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 2.547162000E+04, -4.601176000E-01] ) - ), - note = "120186" - ) - -species(name = "H2", - atoms = " H:2 ", - thermo = ( - NASA( [ 300.00, 1000.00], [ 3.298124000E+00, 8.249441000E-04, - -8.143015000E-07, -9.475434000E-11, 4.134872000E-13, - -1.012520900E+03, -3.294094000E+00] ), - NASA( [ 1000.00, 5000.00], [ 2.991423000E+00, 7.000644000E-04, - -5.633828000E-08, -9.231578000E-12, 1.582751900E-15, - -8.350340000E+02, -1.355110100E+00] ) - ), - note = "121286" - ) - -species(name = "C6H5", - atoms = " C:6 H:5 ", - thermo = ( - NASA( [ 300.00, 1401.00], [ -4.793638380E+00, 6.412562610E-02, - -5.630883460E-05, 2.506284170E-08, -4.436807660E-12, - 3.979406320E+04, 4.470408790E+01] ), - NASA( [ 1401.00, 5000.00], [ 1.391132310E+01, 1.445104770E-02, - -4.976431430E-06, 7.763502000E-10, -4.520096990E-14, - 3.393708880E+04, -5.356390960E+01] ) - ), - note = "HR 4/99 BLYP00" - ) - -species(name = "A1C2HJ2", - atoms = " C:8 H:5 ", - thermo = ( - NASA( [ 300.00, 1403.00], [ -1.499297380E+00, 7.018914960E-02, - -6.294299100E-05, 2.850738270E-08, -5.111373130E-12, - 6.594948230E+04, 3.158383590E+01] ), - NASA( [ 1403.00, 5000.00], [ 1.883703820E+01, 1.524455220E-02, - -5.224695960E-06, 8.125188740E-10, -4.720451780E-14, - 5.968219960E+04, -7.491075920E+01] ) - ), - note = "HR 6/99 BLYP00" - ) - -species(name = "C10H7J1", - atoms = " C:10 H:7 ", - thermo = ( - NASA( [ 300.00, 1401.00], [ -7.742694270E+00, 1.042209410E-01, - -9.250768990E-05, 4.124035440E-08, -7.281996430E-12, - 4.720571550E+04, 5.864848150E+01] ), - NASA( [ 1401.00, 5000.00], [ 2.321348370E+01, 2.192451320E-02, - -7.578010310E-06, 1.185265640E-09, -6.913694060E-14, - 3.754562740E+04, -1.039113780E+02] ) - ), - note = "TB 1/99 BLYP00" - ) - -species(name = "C10H7J2", - atoms = " C:10 H:7 ", - thermo = ( - NASA( [ 300.00, 1401.00], [ -7.718983950E+00, 1.042758540E-01, - -9.267416540E-05, 4.137673460E-08, -7.317379310E-12, - 4.732258710E+04, 5.845969820E+01] ), - NASA( [ 1401.00, 5000.00], [ 2.323565500E+01, 2.191685750E-02, - -7.577776120E-06, 1.185474560E-09, -6.915887670E-14, - 3.766623060E+04, -1.040742000E+02] ) - ), - note = "TB 1/99 BLYP00" - ) - -species(name = "A2CH2-1", - atoms = " C:11 H:9 ", - thermo = ( - NASA( [ 300.00, 1393.00], [ -9.425613210E+00, 1.269562970E-01, - -1.192532180E-04, 5.698891640E-08, -1.078178480E-11, - 2.903418510E+04, 6.567505200E+01] ), - NASA( [ 1393.00, 5000.00], [ 2.675911430E+01, 2.669443660E-02, - -9.346725120E-06, 1.474113010E-09, -8.646945730E-14, - 1.791637080E+04, -1.232913720E+02] ) - ), - note = "HR 6/99 BLYP " - ) - -species(name = "A2CH2-2", - atoms = " C:11 H:9 ", - thermo = ( - NASA( [ 300.00, 1393.00], [ -9.371639160E+00, 1.273376200E-01, - -1.203193190E-04, 5.786705340E-08, -1.101076650E-11, - 2.912242350E+04, 6.530015800E+01] ), - NASA( [ 1393.00, 5000.00], [ 2.678379930E+01, 2.670917350E-02, - -9.359728130E-06, 1.476968370E-09, -8.666913390E-14, - 1.803615800E+04, -1.233920420E+02] ) - ), - note = "HR 6/99 BLYP " - ) - -species(name = "BIN5", - atoms = " C:388 H:144 ", - thermo = ( - NASA( [ 300.00, 1401.00], [ -1.297589800E+01, 1.637900640E-01, - -1.438511660E-04, 6.310579150E-08, -1.095680470E-11, - 2.488663990E+04, 7.949504740E+01] ), - NASA( [ 1401.00, 5000.00], [ 3.658396770E+01, 3.367641020E-02, - -1.167839380E-05, 1.830774660E-09, -1.069637770E-13, - 9.298094830E+03, -1.812720700E+02] ) - ), - note = "PYRENE" - ) - -species(name = "BIN6", - atoms = " C:778 H:264 ", - thermo = ( - NASA( [ 300.00, 1401.00], [ -1.297589800E+01, 1.637900640E-01, - -1.438511660E-04, 6.310579150E-08, -1.095680470E-11, - 2.488663990E+04, 7.949504740E+01] ), - NASA( [ 1401.00, 5000.00], [ 3.658396770E+01, 3.367641020E-02, - -1.167839380E-05, 1.830774660E-09, -1.069637770E-13, - 9.298094830E+03, -1.812720700E+02] ) - ), - note = "PYRENE" - ) - - - -#------------------------------------------------------------------------------- -# Reaction data -#------------------------------------------------------------------------------- - -# Reaction 1 -reaction( "C6H5 + BIN5 => 0.984615 BIN5 + 0.0153846 BIN6 + 1.0769 H2 + H", [5.62000E+12, 0.5, 0]) - -# Reaction 2 -reaction( "A1C2HJ2 + BIN5 => 0.979487 BIN5 + 0.0205128 BIN6 + 0.7692 H2 + H", [5.10000E+12, 0.5, 0]) - -# Reaction 3 -reaction( "C10H7J1 + BIN5 => 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H", [4.72000E+12, 0.5, 0]) - -# Reaction 4 -reaction( "C10H7J2 + BIN5 => 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H", [4.72000E+12, 0.5, 0]) - -# Reaction 5 -reaction( "A2CH2-1 + BIN5 => 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H", [4.56000E+12, 0.5, 0]) - -# Reaction 6 -reaction( "A2CH2-2 + BIN5 => 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H", [4.56000E+12, 0.5, 0])