From 2a601c148f9f586d72e247162946e64739477e4a Mon Sep 17 00:00:00 2001 From: Steven DeCaluwe Date: Thu, 31 Aug 2017 15:18:45 -0600 Subject: [PATCH] [Examples] Add NonIdealShockTube Import NonIdealShockTube example from Jupyter notebook Clean up some of the code in the aforementioned file, adding better/more descriptive commenting, add additional analysis to compare ideal gas and real gas implementations of the n-dodecane mechanism, and add documentation for RK constant calculation --- data/inputs/nDodecane_Reitz.cti | 3117 +++++++++++++++++ .../examples/reactors/NonIdealShockTube.py | 332 ++ 2 files changed, 3449 insertions(+) create mode 100644 data/inputs/nDodecane_Reitz.cti create mode 100644 interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py diff --git a/data/inputs/nDodecane_Reitz.cti b/data/inputs/nDodecane_Reitz.cti new file mode 100644 index 000000000..9990fb8e3 --- /dev/null +++ b/data/inputs/nDodecane_Reitz.cti @@ -0,0 +1,3117 @@ +""" +Real gas n-dodecane-PAH mechanism. +Mechanism reported in ‘Development of a reduced n-dodecane-PAH mechanism and its Application for n-dodecane Soot Predictions’ +Hu Wang, Youngchul Ra, Ming Jia and Rolf. D. Reitz. Fuel 136 (2014), p 25-36. +100 species and 432 reactions +""" + +units(length='cm', time='s', quantity='mol', act_energy='cal/mol') + +RedlichKwongMFTP(name="nDodecane_RK", + elements="H C O N", + species="""c12h26 o2 n2 co2 + h2o co h2 oh + h2o2 ho2 h o + ch3o ch2o hco ch2 + ch3 ch4 c2h2 c2h3 + c12h25 c12h25o2 c12ket c10h21 + c10h21o2 c10ket2-1 c7h15-2 c7h15o2 + nc7ket23 c7h15o2h c7h14ooh o2c7h14ooh + c7h15cho c7h15co c6h13cho c6h13co + c6h13 c6h13o2 c6h13o c6h12 + c6h12ooh c6h12ooho2 c6ket24 c6h12o + c6h112-4 c6h11o2-4 c5h11 c5h10 + c5h9 c4h9co c4h9 c4h9o2 + c4h8ooh c4h8ooho2 c4ket23 c4h8 + c4h7 c4h7o c3h7cho c3h7 + c3h6 c3h5 c3h7o2 c3h6ooh + c3h7o c3h6cho c2h5cho c2h5co + c2h3cho c2h4 c2h5 ch3o2 + ch2co ch2cho ch3co ch3cho + ch3oh ch2oh ch3oco hcco + c2h c3h2 c3h3 c4h2 + c4h3 c4h4 c4h5 c5h5 + c6h5o A1- A1c2h- A1c2h + A1c2h3 A2- A2r5 A3- + A1 A2 A3 A4""", +activity_coefficients = ( pureFluidParameters(species="c12h26", a_coeff = [ 1.80382E+14, 0], b_coeff = 259.6081315), + pureFluidParameters(species="o2", a_coeff = [ 1.74102E+12, 0], b_coeff = 22.08100907), + pureFluidParameters(species="n2", a_coeff = [ 1.55976E+12, 0], b_coeff = 26.81724983), + pureFluidParameters(species="co2", a_coeff = [ 6.45449E+12, 0], b_coeff = 29.65304882), + pureFluidParameters(species="h2o", a_coeff = [ 1.42674E+13, 0], b_coeff = 21.12705912), + pureFluidParameters(species="co", a_coeff = [ 1.73552E+12, 0], b_coeff = 27.45632244), + pureFluidParameters(species="h2", a_coeff = [ 1.43319E+11, 0], b_coeff = 18.42802577), + pureFluidParameters(species="oh", a_coeff = [ 4.77552E+11, 0], b_coeff = 10.72986231), + pureFluidParameters(species="h2o2", a_coeff = [ 1.46652E+12, 0], b_coeff = 21.27344867), + pureFluidParameters(species="ho2", a_coeff = [ 1.46652E+12, 0], b_coeff = 21.27344867), + pureFluidParameters(species="h", a_coeff = [ 1.32125E+11, 0], b_coeff = 17.63395812), + pureFluidParameters(species="o", a_coeff = [ 4.74173E+11, 0], b_coeff = 10.69952492), + pureFluidParameters(species="ch3o", a_coeff = [ 2.24405E+13, 0], b_coeff = 47.07629651), + pureFluidParameters(species="ch2o", a_coeff = [ 1.45941E+13, 0], b_coeff = 44.02007684), + pureFluidParameters(species="hco", a_coeff = [ 1.63983E+13, 0], b_coeff = 23.81859345), + pureFluidParameters(species="ch2", a_coeff = [ 2.75581E+12, 0], b_coeff = 19.7057265), + pureFluidParameters(species="ch3", a_coeff = [ 3.2756E+11, 0], b_coeff = 8.794496085), + pureFluidParameters(species="ch4", a_coeff = [ 3.22224E+12, 0], b_coeff = 29.84830308), + pureFluidParameters(species="c2h2", a_coeff = [ 7.94927E+12, 0], b_coeff = 35.63805955), + pureFluidParameters(species="c2h3", a_coeff = [ 6.61037E+12, 0], b_coeff = 32.28886341), + pureFluidParameters(species="c12h25", a_coeff = [ 1.80382E+14, 0], b_coeff = 259.6081315), + pureFluidParameters(species="c12h25o2", a_coeff = [ 2.06567E+14, 0], b_coeff = 282.492007), + pureFluidParameters(species="c12ket", a_coeff = [ 2.35678E+14, 0], b_coeff = 277.1449604), + pureFluidParameters(species="c10h21", a_coeff = [ 1.28013E+14, 0], b_coeff = 203.7029323), + pureFluidParameters(species="c10h21o2", a_coeff = [ 1.49659E+14, 0], b_coeff = 220.5720102), + pureFluidParameters(species="c10ket2-1", a_coeff = [ 2.23259E+14, 0], b_coeff = 243.0968875), + pureFluidParameters(species="c7h15-2", a_coeff = [ 6.24018E+13, 0], b_coeff = 127.2374811), + pureFluidParameters(species="c7h15o2", a_coeff = [ 8.94933E+13, 0], b_coeff = 153.4268678), + pureFluidParameters(species="nc7ket23", a_coeff = [ 1.042E+14, 0], b_coeff = 157.7276549), + pureFluidParameters(species="c7h15o2h", a_coeff = [ 1.29474E+14, 0], b_coeff = 173.3801869), + pureFluidParameters(species="c7h14ooh", a_coeff = [ 1.05956E+14, 0], b_coeff = 145.1086104), + pureFluidParameters(species="o2c7h14ooh", a_coeff = [ 1.14972E+14, 0], b_coeff = 166.7180412), + pureFluidParameters(species="c7h15cho", a_coeff = [ 1.0389E+14, 0], b_coeff = 163.5933976), + pureFluidParameters(species="c7h15co", a_coeff = [ 1.03983E+14, 0], b_coeff = 169.4819946), + pureFluidParameters(species="c6h13cho", a_coeff = [ 1.00411E+14, 0], b_coeff = 151.7002463), + pureFluidParameters(species="c6h13co", a_coeff = [ 7.94079E+13, 0], b_coeff = 128.0328972), + pureFluidParameters(species="c6h13", a_coeff = [ 4.96615E+13, 0], b_coeff = 109.4937722), + pureFluidParameters(species="c6h13o2", a_coeff = [ 1.25841E+14, 0], b_coeff = 174.9095644), + pureFluidParameters(species="c6h13o", a_coeff = [ 7.94158E+13, 0], b_coeff = 128.48674), + pureFluidParameters(species="c6h12", a_coeff = [ 5.45317E+13, 0], b_coeff = 115.9200223), + pureFluidParameters(species="c6h12ooh", a_coeff = [ 4.17608E+13, 0], b_coeff = 91.87144859), + pureFluidParameters(species="c6h12ooho2", a_coeff = [ 3.29773E+13, 0], b_coeff = 98.98938269), + pureFluidParameters(species="c6ket24", a_coeff = [ 7.91415E+13, 0], b_coeff = 130.8924825), + pureFluidParameters(species="c6h12o", a_coeff = [ 7.74058E+13, 0], b_coeff = 120.7244536), + pureFluidParameters(species="c6h112-4", a_coeff = [ 5.45317E+13, 0], b_coeff = 115.9200223), + pureFluidParameters(species="c6h11o2-4", a_coeff = [ 7.71076E+13, 0], b_coeff = 138.4761998), + pureFluidParameters(species="c5h11", a_coeff = [ 3.92584E+13, 0], b_coeff = 93.14332297), + pureFluidParameters(species="c5h10", a_coeff = [ 4.01549E+13, 0], b_coeff = 94.11205667), + pureFluidParameters(species="c5h9", a_coeff = [ 3.9466E+13, 0], b_coeff = 89.81774277), + pureFluidParameters(species="c4h9co", a_coeff = [ 5.97553E+13, 0], b_coeff = 109.5584495), + pureFluidParameters(species="c4h9", a_coeff = [ 2.35768E+13, 0], b_coeff = 60.53064575), + pureFluidParameters(species="c4h9o2", a_coeff = [ 6.85295E+13, 0], b_coeff = 94.20200585), + pureFluidParameters(species="c4h8ooh", a_coeff = [ 4.91741E+13, 0], b_coeff = 89.96599408), + pureFluidParameters(species="c4h8ooho2", a_coeff = [ 8.44273E+13, 0], b_coeff = 87.64124475), + pureFluidParameters(species="c4ket23", a_coeff = [ 9.05038E+13, 0], b_coeff = 108.0971033), + pureFluidParameters(species="c4h8", a_coeff = [ 3.09401E+13, 0], b_coeff = 76.74950205), + pureFluidParameters(species="c4h7", a_coeff = [ 2.70661E+13, 0], b_coeff = 70.180761), + pureFluidParameters(species="c4h7o", a_coeff = [ 3.11393E+13, 0], b_coeff = 68.71205132), + pureFluidParameters(species="c3h7cho", a_coeff = [ 2.41781E+13, 0], b_coeff = 60.8430012), + pureFluidParameters(species="c3h7", a_coeff = [ 6.88167E+13, 0], b_coeff = 240.9532763), + pureFluidParameters(species="c3h6", a_coeff = [ 1.6317E+13, 0], b_coeff = 57.03566642), + pureFluidParameters(species="c3h5", a_coeff = [ 1.98405E+13, 0], b_coeff = 56.34841935), + pureFluidParameters(species="c3h7o2", a_coeff = [ 3.79642E+13, 0], b_coeff = 87.72079562), + pureFluidParameters(species="c3h6ooh", a_coeff = [ 3.86694E+13, 0], b_coeff = 75.80816782), + pureFluidParameters(species="c3h7o", a_coeff = [ 2.72936E+13, 0], b_coeff = 72.65096686), + pureFluidParameters(species="c3h6cho", a_coeff = [ 4.76362E+13, 0], b_coeff = 93.3868734), + pureFluidParameters(species="c2h5cho", a_coeff = [ 2.8142E+13, 0], b_coeff = 58.64230248), + pureFluidParameters(species="c2h5co", a_coeff = [ 3.65918E+13, 0], b_coeff = 77.87640916), + pureFluidParameters(species="c2h3cho", a_coeff = [ 3.02859E+13, 0], b_coeff = 68.14362251), + pureFluidParameters(species="c2h4", a_coeff = [ 7.77832E+12, 0], b_coeff = 39.86695687), + pureFluidParameters(species="c2h5", a_coeff = [ 9.68507E+12, 0], b_coeff = 44.83124426), + pureFluidParameters(species="ch3o2", a_coeff = [ 4.26457E+13, 0], b_coeff = 72.90474159), + pureFluidParameters(species="ch2co", a_coeff = [ 1.81626E+13, 0], b_coeff = 32.21110596), + pureFluidParameters(species="ch2cho", a_coeff = [ 1.81626E+13, 0], b_coeff = 32.21110596), + pureFluidParameters(species="ch3co", a_coeff = [ 1.81626E+13, 0], b_coeff = 32.21110596), + pureFluidParameters(species="ch3cho", a_coeff = [ 1.81626E+13, 0], b_coeff = 32.21110596), + pureFluidParameters(species="ch3oh", a_coeff = [ 4.9556E+13, 0], b_coeff = 75.65835811), + pureFluidParameters(species="ch2oh", a_coeff = [ 2.24405E+13, 0], b_coeff = 47.07629651), + pureFluidParameters(species="ch3oco", a_coeff = [ 4.31129E+13, 0], b_coeff = 72.77314992), + pureFluidParameters(species="hcco", a_coeff = [ 2.21276E+13, 0], b_coeff = 52.05093394), + pureFluidParameters(species="c2h", a_coeff = [ 2.69817E+13, 0], b_coeff = 93.92760616), + pureFluidParameters(species="c3h2", a_coeff = [ 1.94361E+13, 0], b_coeff = 51.64190927), + pureFluidParameters(species="c3h3", a_coeff = [ 1.63718E+13, 0], b_coeff = 43.72877785), + pureFluidParameters(species="c4h2", a_coeff = [ 2.25395E+13, 0], b_coeff = 56.18454837), + pureFluidParameters(species="c4h3", a_coeff = [ 2.41062E+13, 0], b_coeff = 60.75021074), + pureFluidParameters(species="c4h4", a_coeff = [ 2.70968E+13, 0], b_coeff = 66.59007064), + pureFluidParameters(species="c4h5", a_coeff = [ 2.63939E+13, 0], b_coeff = 65.77513207), + pureFluidParameters(species="c5h5", a_coeff = [ 3.2954E+13, 0], b_coeff = 74.39744287), + pureFluidParameters(species="c6h5o", a_coeff = [ 6.11711E+13, 0], b_coeff = 81.55556057), + pureFluidParameters(species="A1-", a_coeff = [ 4.52523E+13, 0], b_coeff = 82.7907921), + pureFluidParameters(species="A1c2h-", a_coeff = [ 7.38202E+13, 0], b_coeff = 107.2339273), + pureFluidParameters(species="A1c2h", a_coeff = [ 7.38202E+13, 0], b_coeff = 107.2339273), + pureFluidParameters(species="A1c2h3", a_coeff = [ 7.57654E+13, 0], b_coeff = 120.4713457), + pureFluidParameters(species="A2-", a_coeff = [ 1.17857E+14, 0], b_coeff = 140.2420796), + pureFluidParameters(species="A2r5", a_coeff = [ 1.65468E+14, 0], b_coeff = 176.585704), + pureFluidParameters(species="A3-", a_coeff = [ 2.19932E+14, 0], b_coeff = 205.3538241), + pureFluidParameters(species="A1", a_coeff = [ 4.52523E+13, 0], b_coeff = 82.7907921), + pureFluidParameters(species="A2", a_coeff = [ 1.11864E+14, 0], b_coeff = 133.3394554), + pureFluidParameters(species="A3", a_coeff = [ 2.19932E+14, 0], b_coeff = 205.3538241), + pureFluidParameters(species="A4", a_coeff = [ 3.02221E+14, 0], b_coeff = 256.4351144)), +reactions='all', +initial_state=state(temperature=300.0, pressure=OneAtm)) + + +ideal_gas(name="nDodecane_IG", + elements="H C O N", + species="""c12h26 o2 n2 co2 + h2o co h2 oh + h2o2 ho2 h o + ch3o ch2o hco ch2 + ch3 ch4 c2h2 c2h3 + c12h25 c12h25o2 c12ket c10h21 + c10h21o2 c10ket2-1 c7h15-2 c7h15o2 + nc7ket23 c7h15o2h c7h14ooh o2c7h14ooh + c7h15cho c7h15co c6h13cho c6h13co + c6h13 c6h13o2 c6h13o c6h12 + c6h12ooh c6h12ooho2 c6ket24 c6h12o + c6h112-4 c6h11o2-4 c5h11 c5h10 + c5h9 c4h9co c4h9 c4h9o2 + c4h8ooh c4h8ooho2 c4ket23 c4h8 + c4h7 c4h7o c3h7cho c3h7 + c3h6 c3h5 c3h7o2 c3h6ooh + c3h7o c3h6cho c2h5cho c2h5co + c2h3cho c2h4 c2h5 ch3o2 + ch2co ch2cho ch3co ch3cho + ch3oh ch2oh ch3oco hcco + c2h c3h2 c3h3 c4h2 + c4h3 c4h4 c4h5 c5h5 + c6h5o A1- A1c2h- A1c2h + A1c2h3 A2- A2r5 A3- + A1 A2 A3 A4""", + reactions='all', + initial_state=state(temperature=300.0, pressure=OneAtm)) + + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name='c12h26', + atoms='C:12 H:26', + thermo=(NASA([300.00, 1391.00], + [-2.62181594E+00, 1.47237711E-01, -9.43970271E-05, + 3.07441268E-08, -4.03602230E-12, -4.00654253E+04, + 5.00994626E+01]), + NASA([1391.00, 5000.00], + [ 3.85095037E+01, 5.63550048E-02, -1.91493200E-05, + 2.96024862E-09, -1.71244150E-13, -5.48843465E+04, + -1.72670922E+02])), + note='-therm') + +species(name='o2', + atoms='O:2', + thermo=(NASA([300.00, 1000.00], + [ 3.21293600E+00, 1.12748600E-03, -5.75615000E-07, + 1.31387700E-09, -8.76855400E-13, -1.00524900E+03, + 6.03473800E+00]), + NASA([1000.00, 5000.00], + [ 3.69757800E+00, 6.13519700E-04, -1.25884200E-07, + 1.77528100E-11, -1.13643500E-15, -1.23393000E+03, + 3.18916600E+00])), + note='121386') + +species(name='n2', + atoms='N:2', + thermo=(NASA([300.00, 1000.00], + [ 3.29867700E+00, 1.40824000E-03, -3.96322200E-06, + 5.64151500E-09, -2.44485500E-12, -1.02090000E+03, + 3.95037200E+00]), + NASA([1000.00, 5000.00], + [ 2.92664000E+00, 1.48797700E-03, -5.68476100E-07, + 1.00970400E-10, -6.75335100E-15, -9.22797700E+02, + 5.98052800E+00])), + note='121286') + +species(name='co2', + atoms='C:1 O:2', + thermo=(NASA([300.00, 1000.00], + [ 2.27572500E+00, 9.92207200E-03, -1.04091100E-05, + 6.86668700E-09, -2.11728000E-12, -4.83731400E+04, + 1.01884900E+01]), + NASA([1000.00, 5000.00], + [ 4.45362300E+00, 3.14016900E-03, -1.27841100E-06, + 2.39399700E-10, -1.66903300E-14, -4.89669600E+04, + -9.55395900E-01])), + note='121286') + +species(name='h2o', + atoms='H:2 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.38684200E+00, 3.47498200E-03, -6.35469600E-06, + 6.96858100E-09, -2.50658800E-12, -3.02081100E+04, + 2.59023300E+00]), + NASA([1000.00, 5000.00], + [ 2.67214600E+00, 3.05629300E-03, -8.73026000E-07, + 1.20099600E-10, -6.39161800E-15, -2.98992100E+04, + 6.86281700E+00])), + note='-20387') + +species(name='co', + atoms='C:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 3.26245200E+00, 1.51194100E-03, -3.88175500E-06, + 5.58194400E-09, -2.47495100E-12, -1.43105400E+04, + 4.84889700E+00]), + NASA([1000.00, 5000.00], + [ 3.02507800E+00, 1.44268900E-03, -5.63082800E-07, + 1.01858100E-10, -6.91095200E-15, -1.42683500E+04, + 6.10821800E+00])), + note='121286') + +species(name='h2', + atoms='H:2', + thermo=(NASA([300.00, 1000.00], + [ 3.29812400E+00, 8.24944200E-04, -8.14301500E-07, + -9.47543400E-11, 4.13487200E-13, -1.01252100E+03, + -3.29409400E+00]), + NASA([1000.00, 5000.00], + [ 2.99142300E+00, 7.00064400E-04, -5.63382900E-08, + -9.23157800E-12, 1.58275200E-15, -8.35034000E+02, + -1.35511000E+00])), + note='121286') + +species(name='oh', + atoms='H:1 O:1', + thermo=(NASA([300.00, 1357.00], + [ 3.43586219E+00, 2.02235804E-04, -1.13546412E-07, + 2.42445149E-10, -7.43651031E-14, 3.74321252E+03, + 2.45014127E+00]), + NASA([1357.00, 5000.00], + [ 2.62599754E+00, 1.31992406E-03, -3.59724670E-07, + 4.25630800E-11, -1.82048016E-15, 4.12085374E+03, + 7.10667307E+00])), + note='-therm') + +species(name='h2o2', + atoms='H:2 O:2', + thermo=(NASA([300.00, 1000.00], + [ 3.38875400E+00, 6.56922600E-03, -1.48501300E-07, + -4.62580600E-09, 2.47151500E-12, -1.76631500E+04, + 6.78536300E+00]), + NASA([1000.00, 5000.00], + [ 4.57316700E+00, 4.33613600E-03, -1.47468900E-06, + 2.34890400E-10, -1.43165400E-14, -1.80069600E+04, + 5.01137000E-01])), + note='120186') + +species(name='ho2', + atoms='H:1 O:2', + thermo=(NASA([300.00, 1390.00], + [ 3.18310656E+00, 3.66767950E-03, -9.32385122E-07, + -3.25852919E-10, 1.51139912E-13, 8.09181013E+02, + 8.39371099E+00]), + NASA([1390.00, 5000.00], + [ 4.10547423E+00, 2.38452835E-03, -8.06347989E-07, + 1.24191723E-10, -7.16400108E-15, 3.98127689E+02, + 3.12515836E+00])), + note='-therm') + +species(name='h', + atoms='H:1', + thermo=(NASA([300.00, 1000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54716300E+04, + -4.60117600E-01]), + NASA([1000.00, 5000.00], + [ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00, + 0.00000000E+00, 0.00000000E+00, 2.54716300E+04, + -4.60117600E-01])), + note='120186') + +species(name='o', + atoms='O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.94642900E+00, -1.63816600E-03, 2.42103200E-06, + -1.60284300E-09, 3.89069600E-13, 2.91476400E+04, + 2.96399500E+00]), + NASA([1000.00, 5000.00], + [ 2.54206000E+00, -2.75506200E-05, -3.10280300E-09, + 4.55106700E-12, -4.36805200E-16, 2.92308000E+04, + 4.92030800E+00])), + note='120186') + +species(name='ch3o', + atoms='C:1 H:3 O:1', + thermo=(NASA([300.00, 1000.00], + [ 2.10620400E+00, 7.21659500E-03, 5.33847200E-06, + -7.37763600E-09, 2.07561100E-12, 9.78601100E+02, + 1.31521800E+01]), + NASA([1000.00, 3000.00], + [ 3.77080000E+00, 7.87149700E-03, -2.65638400E-06, + 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-2.35512450E+04, + -2.37360013E+01]))) + +species(name='hcco', + atoms='C:2 H:1 O:1', + thermo=(NASA([300.00, 1000.00], + [ 5.04796500E+00, 4.45347800E-03, 2.26828300E-07, + -1.48209500E-09, 2.25074200E-13, 1.96589200E+04, + 4.81843900E-01]), + NASA([1000.00, 4000.00], + [ 6.75807300E+00, 2.00040000E-03, -2.02760700E-07, + -1.04113200E-10, 1.96516500E-14, 1.90151300E+04, + -9.07126200E+00])), + note='-32387') + +species(name='c2h', + atoms='H:1 C:2', + thermo=(NASA([200.00, 1000.00], + [ 2.90180321E+00, 1.32859725E-02, -2.80508233E-05, + 2.89300812E-08, -1.07446930E-11, 6.71171170E+04, + 6.17234595E+00]), + NASA([1000.00, 6000.00], + [ 3.66459586E+00, 3.82189487E-03, -1.36509398E-06, + 2.13253692E-10, -1.23098939E-14, 6.72238503E+04, + 3.91355399E+00])), + note='ethynylradt07/00') + +species(name='c3h2', + atoms='C:3 H:2', + thermo=(NASA([200.00, 1000.00], + [ 3.18167129E+00, -3.37611741E-04, 3.95343765E-05, + -5.49792422E-08, 2.28335240E-11, 5.61816758E+04, + 9.06482468E+00]), + NASA([1000.00, 6000.00], + [ 5.69445684E+00, 6.53821901E-03, -2.35907266E-06, + 3.82037384E-10, -2.29227460E-14, 5.49264274E+04, + -6.96163733E+00]))) + +species(name='c3h3', + atoms='C:3 H:3', + thermo=(NASA([200.00, 1000.00], + [ 1.35110927E+00, 3.27411223E-02, -4.73827135E-05, + 3.76309808E-08, -1.18540923E-11, 3.92663770E+04, + 1.52058924E+01]), + NASA([1000.00, 6000.00], + [ 7.14221880E+00, 7.61902005E-03, -2.67459950E-06, + 4.24914801E-10, -2.51475415E-14, 3.80693414E+04, + -1.25848435E+01]))) + +species(name='c4h2', + atoms='C:4 H:2', + thermo=(NASA([200.00, 1000.00], + [-3.95185080E-01, 5.19558130E-02, -9.17866160E-05, + 8.05239290E-08, -2.69170880E-11, 5.14517090E+04, + 2.09691010E+01]), + NASA([1000.00, 6000.00], + [ 8.66700350E+00, 6.71663710E-03, -2.35449950E-06, + 3.73830790E-10, -2.21189140E-14, 4.98569330E+04, + -2.11142050E+01]))) + +species(name='c4h3', + atoms='C:4 H:3', + thermo=(NASA([300.00, 1000.00], + [ 1.35561200E+00, 3.28203660E-02, -3.51093660E-05, + 2.06363210E-08, -5.06054360E-12, 6.39115470E+04, + 1.80025880E+01]), + NASA([1000.00, 5000.00], + [ 8.15441130E+00, 8.45333000E-03, -2.25541410E-06, + 3.01411670E-10, -1.63877940E-14, 6.24198480E+04, + -1.55045280E+01]))) + +species(name='c4h4', + atoms='C:4 H:4', + thermo=(NASA([300.00, 1000.00], + [ 1.51924670E+00, 2.99647520E-02, -1.94559490E-05, + 3.98373200E-09, 6.42563480E-13, 3.49971410E+04, + 1.67836570E+01]), + NASA([1000.00, 5000.00], + [ 6.35494040E+00, 1.51220390E-02, -5.72265390E-06, + 9.82675050E-10, -6.36381680E-14, 3.38965470E+04, + -7.46716310E+00])), + note='-----0') + +species(name='c4h5', + atoms='H:5 C:4', + thermo=(NASA([200.00, 1000.00], + [ 4.41575788E+00, 1.36823548E-02, 1.76533170E-05, + -3.06168262E-08, 1.27850098E-11, 3.47871254E+04, + 6.39669972E+00]), + NASA([1000.00, 6000.00], + [ 7.62618778E+00, 1.47321922E-02, -5.22511622E-06, + 8.36085367E-10, -4.97358383E-14, 3.33816425E+04, + -1.26664026E+01])), + note='2-buyn-1ylt10/06') + +species(name='c5h5', + atoms='H:5 C:5', + thermo=(NASA([200.00, 1000.00], + [-9.59028490E-01, 3.13967770E-02, 2.67240500E-05, + -6.89421830E-08, 3.33019830E-11, 3.07794410E+04, + 2.90727800E+01]), + NASA([1000.00, 6000.00], + [ 1.08440720E+01, 1.53928310E-02, -5.56304220E-06, + 9.01894400E-10, -5.41566190E-14, 2.69508860E+04, + -3.52549830E+01])), + note='cyt12/89') + +species(name='c6h5o', + atoms='H:5 C:6 O:1', + thermo=(NASA([200.00, 1000.00], + [-4.66204455E-01, 4.13443975E-02, 1.32412991E-05, + -5.72872769E-08, 2.89763707E-11, 4.77858391E+03, + 2.76990274E+01]), + NASA([1000.00, 6000.00], + [ 1.37221720E+01, 1.74688771E-02, -6.35504520E-06, + 1.03492308E-09, -6.23410504E-14, 2.87274751E+02, + -4.88181680E+01])), + note='phenoxyt05/02') + +species(name='A1-', + atoms='H:5 C:6', + thermo=(NASA([200.00, 1000.00], + [ 2.10306633E-01, 2.04745507E-02, 5.89743006E-05, + -1.01534255E-07, 4.47105660E-11, 3.95468722E+04, + 2.52910455E+01]), + NASA([1000.00, 6000.00], + [ 1.08444762E+01, 1.73212473E-02, -6.29233249E-06, + 1.02369961E-09, -6.16216828E-14, 3.55598475E+04, + -3.53735134E+01])), + note='phenylradt04/02') + +species(name='A1c2h-', + atoms='H:5 C:8', + thermo=(NASA([300.00, 1000.00], + [-4.44958590E+00, 7.69950670E-02, -6.66170380E-05, + 2.50386820E-08, -1.97566010E-12, 6.52259260E+04, + 4.44279480E+01]), + NASA([1000.00, 3000.00], + [ 1.23595010E+01, 2.54533570E-02, -1.06065540E-05, + 1.89146030E-09, -1.06306220E-13, 6.09304610E+04, + -4.09002080E+01])), + note='c6h4cchh6w/94') + +species(name='A1c2h', + atoms='H:6 C:8', + thermo=(NASA([200.00, 1000.00], + [-2.74707918E+00, 7.78284438E-02, -6.69709932E-05, + 2.37972496E-08, -8.43279765E-13, 3.61131008E+04, + 3.54221257E+01]), + NASA([1000.00, 6000.00], + [ 1.63582907E+01, 2.11974105E-02, -7.65817215E-06, + 1.24134505E-09, -7.45327960E-14, 3.10375340E+04, + -6.22520227E+01])), + note='c6h5ccht12/06') + +species(name='A1c2h3', + atoms='H:8 C:8', + thermo=(NASA([298.15, 1000.00], + [-1.07177080E+01, 1.26667250E-01, -1.77624930E-04, + 1.43440490E-07, -4.76165770E-11, 1.65971330E+04, + 7.15263310E+01]), + NASA([1000.00, 5000.00], + [ 1.61392770E+01, 2.42108470E-02, -7.26783590E-06, + 1.13922760E-09, -7.29848810E-14, 1.02492510E+04, + -6.11694370E+01])), + note='t12/94') + +species(name='A2-', + atoms='H:7 C:10', + thermo=(NASA([200.00, 1000.00], + [-1.89559772E+00, 5.83077290E-02, 2.79388931E-05, + -9.14375172E-08, 4.46422302E-11, 4.55409775E+04, + 3.52453263E+01]), + NASA([1000.00, 6000.00], + [ 1.83535073E+01, 2.77474314E-02, -1.00885968E-05, + 1.64229575E-09, -9.89002001E-14, 3.89261241E+04, + -7.48978150E+01])), + note='naphtylradt7/98') + +species(name='A2r5', + atoms='H:8 C:12', + thermo=(NASA([300.00, 1000.00], + [-2.81264181E+00, 7.04681002E-02, 3.15341955E-05, + -1.05176189E-07, 5.08713845E-11, 2.88462829E+04, + 3.75755975E+01]), + NASA([1000.00, 5000.00], + [ 1.93183637E+01, 3.90205238E-02, -1.63352587E-05, + 3.10041991E-09, -2.19199281E-13, 2.15445149E+04, + -8.32372261E+01])), + note='acenaphtht12/00') + +species(name='A3-', + atoms='H:9 C:14', + thermo=(NASA([298.15, 1000.00], + [-1.08929968E+01, 1.41537035E-01, -1.14205532E-04, + 3.57710437E-08, 0.00000000E+00, 5.21136455E+04, + 7.37137024E+01]), + NASA([1000.00, 5000.00], + [ 2.68173412E+01, 3.76935761E-02, -1.45586251E-05, + 2.58486800E-09, -1.73198001E-13, 4.14405846E+04, + -1.21547559E+02])), + note='4-phenantrt11/07') + +species(name='A1', + atoms='H:6 C:6', + thermo=(NASA([200.00, 1000.00], + [ 5.04818632E-01, 1.85020642E-02, 7.38345881E-05, + -1.18135741E-07, 5.07210429E-11, 8.55247913E+03, + 2.16412893E+01]), + NASA([1000.00, 6000.00], + [ 1.10809576E+01, 2.07176746E-02, -7.52145991E-06, + 1.22320984E-09, -7.36091279E-14, 4.30641035E+03, + -4.00413310E+01])), + note='benzeneg6/01') + +species(name='A2', + atoms='H:8 C:10', + thermo=(NASA([200.00, 1000.00], + [-1.04919475E+00, 4.62970781E-02, 7.07591636E-05, + -1.38408111E-07, 6.20475407E-11, 1.59848987E+04, + 3.02121626E+01]), + NASA([1000.00, 6000.00], + [ 1.86129884E+01, 3.04494175E-02, -1.11224825E-05, + 1.81615474E-09, -1.09601281E-13, 8.91578988E+03, + -8.00230396E+01])), + note='naphthalenet7/98') + +species(name='A3', + atoms='H:10 C:14', + thermo=(NASA([200.00, 1000.00], + [-3.36467170E+00, 8.50732710E-02, 3.75311100E-05, + -1.26644990E-07, 6.14457050E-11, 2.20198780E+04, + 4.05962180E+01]), + NASA([1000.00, 6000.00], + [ 2.66024740E+01, 3.97697440E-02, -1.45720260E-05, + 2.38432960E-09, -1.44095480E-13, 1.21328380E+04, + -1.22666720E+02])), + note='phenanthret1/94') + +species(name='A4', + atoms='H:10 C:16', + thermo=(NASA([200.00, 1000.00], + [-4.04203210E+00, 9.15496570E-02, 5.14433440E-05, + -1.52765760E-07, 7.30875300E-11, 2.40942410E+04, + 4.36653120E+01]), + NASA([1000.00, 6000.00], + [ 2.99100140E+01, 4.26680690E-02, -1.57338340E-05, + 2.58517250E-09, -1.56679800E-13, 1.27864910E+04, + -1.41869530E+02])), + note='pyrenet10/96') + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +reaction('c12h26 + h => c12h25 + h2', [9.000000e+05, 2.4, 4471.0]) + +# Reaction 2 +reaction('c12h25 + h2 => c12h26 + h', [3.930000e+03, 2.7, 11260.0]) + +# Reaction 3 +reaction('c12h26 + oh => c12h25 + h2o', [4.700000e+07, 1.6, -35.0]) + +# Reaction 4 +reaction('c12h25 + h2o => c12h26 + oh', [6.150000e+05, 1.9, 21910.0]) + +# Reaction 5 +reaction('c12h26 + o => c12h25 + oh', [9.540000e+04, 2.7, 2106.0]) + +# Reaction 6 +reaction('c12h25 + oh => c12h26 + o', [6.330000e+01, 3.0, 6798.0]) + +# Reaction 7 +reaction('c12h26 + ho2 => c12h25 + h2o2', [3.510000e+14, 0.0, 17690.0]) + +# Reaction 8 +reaction('c12h25 + h2o2 => c12h26 + ho2', [4.350000e+11, 0.0, 8165.0]) + +# Reaction 9 +reaction('c12h26 + o2 => c12h25 + ho2', [4.000000e+13, 0.0, 47150.0]) + +# Reaction 10 +reaction('c12h25 + ho2 => c12h26 + o2', [1.100000e+09, 0.7, -541.0]) + +# Reaction 11 +reaction('c12h25 + o2 => c12h25o2', [1.550000e+12, 0.0, 0.0]) + +# Reaction 12 +reaction('c12h25o2 => c12h25 + o2', [1.360000e+23, -2.4, 37670.0]) + +# Reaction 13 +reaction('c12h25o2 + o2 <=> c12ket + oh', [1.120000e+14, 0.0, 19232.712]) + +# Reaction 14 +reaction('c12ket => oh + ch2o + c10h21 + co', [1.500000e+16, 0.0, 41600.0]) + +# Reaction 15 +reaction('c12ket => oh + c3h6cho + c7h15cho', [1.550000e+16, 0.0, 41600.0]) + +# Reaction 16 +reaction('c12ket => oh + c2h5co + c2h4 + c6h13cho', [1.550000e+16, 0.0, 41600.0]) + +# Reaction 17 +reaction('c12h26 + ch3 => c12h25 + ch4', [2.710000e+05, 2.3, 7287.0]) + +# Reaction 18 +reaction('c12h25 + ch4 => c12h26 + ch3', [2.140000e+03, 2.6, 14550.0]) + +# Reaction 19 +reaction('c12h26 <=> c12h25 + h', [1.940000e+12, 0.67, 82000.0]) + +# Reaction 20 +reaction('c12h26 <=> c10h21 + c2h5', [1.940000e+12, 0.67, 82000.0]) + +# Reaction 21 +reaction('c12h26 <=> c7h15-2 + c5h11', [1.940000e+12, 0.67, 82000.0]) + +# Reaction 22 +reaction('c12h26 <=> 2 c6h13', [1.940000e+12, 0.67, 82000.0]) + +# Reaction 23 +reaction('c12h25 <=> c2h4 + c10h21', [4.000000e+15, 0.0, 35000.0]) + +# Reaction 24 +reaction('c12h25 <=> c6h12 + c6h13', [4.000000e+15, 0.0, 32000.0]) + +# Reaction 25 +reaction('c12h25 <=> c5h10 + c7h15-2', [5.000000e+15, 0.0, 33000.0]) +# ======================================= + +# Reaction 26 +reaction('c10h21 + o2 => c10h21o2', [6.200000e+11, 0.0, 0.0]) + +# Reaction 27 +reaction('c10h21o2 => c10h21 + o2', [1.360000e+23, -2.4, 37670.0]) + +# Reaction 28 +reaction('c10h21o2 + o2 <=> c10ket2-1 + oh', [1.450000e+14, 0.0, 19232.712]) + +# Reaction 29 +reaction('c10ket2-1 => oh + ch3co + c7h15cho', [6.050000e+15, 0.0, 41600.0]) + +# Reaction 30 +reaction('c10ket2-1 => oh + c2h5co + c6h13cho', [6.050000e+15, 0.0, 41600.0]) + +# Reaction 31 +reaction('c10h21 <=> c4h8 + c6h13', [4.000000e+15, 0.0, 32000.0]) + +# Reaction 32 +reaction('c10h21 <=> c5h10 + c5h11', [4.000000e+15, 0.0, 33000.0]) +# =================================== + +# Reaction 33 +reaction('c7h15cho + o2 => c7h15co + ho2', [2.000000e+13, 0.5, 42200.0]) + +# Reaction 34 +reaction('c7h15co + ho2 => c7h15cho + o2', [1.000000e+07, 0.0, 40000.0]) + +# Reaction 35 +reaction('c7h15cho + oh => c7h15co + h2o', [2.690000e+10, 0.8, -340.0]) + +# Reaction 36 +reaction('c7h15co + h2o => c7h15cho + oh', [1.740000e+10, 0.8, 31200.0]) + +# Reaction 37 +reaction('c7h15cho + o => c7h15co + oh', [5.000000e+12, 0.0, 1790.0]) + +# Reaction 38 +reaction('c7h15co + oh => c7h15cho + o', [1.000000e+12, 0.0, 19000.0]) + +# Reaction 39 +reaction('c7h15cho + ho2 => c7h15co + h2o2', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 40 +reaction('c7h15co + h2o2 => c7h15cho + ho2', [1.000000e+12, 0.0, 10000.0]) + +# Reaction 41 +reaction('c7h15cho + h => c7h15co + h2', [4.000000e+13, 0.0, 4200.0]) + +# Reaction 42 +reaction('c7h15co + h2 => c7h15cho + h', [1.800000e+13, 0.0, 24000.0]) + +# Reaction 43 +reaction('c7h15co => c7h15-2 + co', [1.000000e+11, 0.0, 9600.0]) + +# Reaction 44 +reaction('c7h15-2 + co => c7h15co', [1.000000e+11, 0.0, 0.0]) + +# Reaction 45 +reaction('c7h15-2 <=> c4h9 + c3h6', [4.400000e+16, -0.89, 30130.02]) + +# Reaction 46 +reaction('c7h15-2 <=> c4h8 + c3h7', [2.858000e+10, 0.19, 22909.89]) + +# Reaction 47 +reaction('c7h15-2 + o2 => c7h15o2', [3.754000e+12, 0.0, 0.0]) + +# Reaction 48 +reaction('c7h15o2 => c7h15-2 + o2', [9.879000e+21, -1.97, 37859.94]) + +# Reaction 49 +reaction('c7h15o2 + ho2 <=> c7h15o2h + o2', [8.750000e+09, 0.0, -3275.1]) + +# Reaction 50 +reaction('c7h15o2 + h2o2 => ho2 + c7h15o2h', [2.400000e+13, 0.0, 10000.0]) + +# Reaction 51 +reaction('ho2 + c7h15o2h => c7h15o2 + h2o2', [2.400000e+12, 0.0, 10000.0]) + +# Reaction 52 +reaction('c7h15o2 => c7h14ooh', [5.500000e+10, 0.0, 20849.9]) + +# Reaction 53 +reaction('c7h14ooh => c7h15o2', [2.143000e+09, -0.08, 8210.09]) + +# Reaction 54 +reaction('c7h14ooh => oh + c3h7cho + c3h6', [1.600000e+19, -1.49, 26799.95]) + +# Reaction 55 +reaction('c7h14ooh <=> c4h8 + c3h6 + ho2', [2.134000e+16, -0.96, 24799.95]) + +# Reaction 56 +reaction('c7h14ooh + o2 => o2c7h14ooh', [5.504000e+12, 0.0, 0.0]) + +# Reaction 57 +reaction('o2c7h14ooh => c7h14ooh + o2', [1.597000e+21, -2.0, 36520.08]) + +# Reaction 58 +reaction('o2c7h14ooh => nc7ket23 + oh', [1.375000e+10, 0.0, 17849.9]) + +# Reaction 59 +reaction('nc7ket23 + oh => o2c7h14ooh', [5.561000e+01, 1.94, 43479.92]) + +# Reaction 60 +reaction('nc7ket23 => ch3cho + c4h9co + oh', [1.050000e+16, 0.0, 41599.9]) +# ================================== + +# Reaction 61 +reaction('c6h13cho + o2 => c6h13co + ho2', [2.000000e+13, 0.5, 42200.0]) + +# Reaction 62 +reaction('c6h13co + ho2 => c6h13cho + o2', [1.000000e+07, 0.0, 40000.0]) + +# Reaction 63 +reaction('c6h13cho + oh => c6h13co + h2o', [2.690000e+10, 0.8, -340.0]) + +# Reaction 64 +reaction('c6h13co + h2o => c6h13cho + oh', [1.740000e+10, 0.8, 31200.0]) + +# Reaction 65 +reaction('c6h13cho + o => c6h13co + oh', [5.000000e+12, 0.0, 1790.0]) + +# Reaction 66 +reaction('c6h13co + oh => c6h13cho + o', [1.000000e+12, 0.0, 19000.0]) + +# Reaction 67 +reaction('c6h13cho + ho2 => c6h13co + h2o2', [2.800000e+12, 0.0, 13600.0]) + +# Reaction 68 +reaction('c6h13co + h2o2 => c6h13cho + ho2', [1.000000e+12, 0.0, 10000.0]) + +# Reaction 69 +reaction('c6h13cho + h => c6h13co + h2', [4.000000e+13, 0.0, 4200.0]) + +# Reaction 70 +reaction('c6h13co + h2 => c6h13cho + h', [1.800000e+13, 0.0, 24000.0]) + +# Reaction 71 +reaction('c6h13co => c6h13 + co', [1.000000e+11, 0.0, 9600.0]) + +# Reaction 72 +reaction('c6h13 + co => c6h13co', [1.000000e+11, 0.0, 0.0]) + +# Reaction 73 +reaction('c6h13 + o2 <=> c6h13o2', [3.770000e+13, 0.0, 0.0]) + +# Reaction 74 +reaction('c6h13o2 <=> c6h12ooh', [4.000000e+10, 0.0, 20850.0]) + +# Reaction 75 +reaction('c6h12ooh + o2 <=> c6h12ooho2', [1.050000e+13, 0.0, 0.0]) + +# Reaction 76 +reaction('c6h12ooho2 <=> c6ket24 + oh', [2.000000e+10, 0.0, 17850.0]) + +# Reaction 77 +reaction('c6ket24 => ch2o + c4h9co + oh', [5.000000e+16, 0.0, 39000.0]) + +# Reaction 78 +reaction('c6h13 + ho2 => c6h13o + oh', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 79 +reaction('c6h13o + oh => c6h13 + ho2', [3.073000e+17, -1.15, 28070.0]) + +# Reaction 80 +reaction('c6h13 + ch3o2 => c6h13o + ch3o', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 81 +reaction('c6h13o + ch3o => c6h13 + ch3o2', [1.922000e+16, -0.85, 32310.0]) + +# Reaction 82 +reaction('c6h13o => c4h9 + ch3cho', [2.365000e+22, -2.61, 19620.0]) + +# Reaction 83 +reaction('c4h9 + ch3cho => c6h13o', [1.000000e+11, 0.0, 11900.0]) + +# Reaction 84 +reaction('c6h13 => c3h6 + c3h7', [3.654000e+19, -1.8, 30170.0]) + +# Reaction 85 +reaction('c3h6 + c3h7 => c6h13', [1.500000e+11, 0.0, 7200.0]) + +# Reaction 86 +reaction('c6h13 + c6h13o2 => 2 c6h13o', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 87 +reaction('2 c6h13o => c6h13 + c6h13o2', [3.414000e+15, -0.76, 31420.0]) + +# Reaction 88 +reaction('c6h12ooh => c6h12o + oh', [7.500000e+10, 0.0, 15250.0]) + +# Reaction 89 +reaction('c6h12o + oh => c3h6 + c2h5co + h2o', [2.500000e+12, 0.0, 0.0]) + +# Reaction 90 +reaction('c6h12o + ho2 => c3h6 + c2h5co + h2o2', [5.000000e+12, 0.0, 17700.0]) + +# Reaction 91 +reaction('c6h13o2 + ch3o2 => c6h13o + ch3o + o2', [5.600000e+16, -1.61, 1860.0]) + +# Reaction 92 +reaction('2 c6h13o2 => o2 + 2 c6h13o', [5.600000e+16, -1.61, 1860.0]) + +# Reaction 93 +reaction('c6h13o2 => c6h12 + ho2', [5.044000e+38, -8.11, 40490.0]) + +# Reaction 94 +reaction('c6h12 + ho2 => c6h13o2', [2.876000e+28, -5.77, 18570.0]) + +# Reaction 95 +reaction('c6h12 <=> c2h5 + c4h7', [1.500000e+15, 0.0, 71000.0]) + +# Reaction 96 +reaction('c6h12 + oh => c4h9 + ch3cho', [2.000000e+11, 0.0, -4000.0]) + +# Reaction 97 +reaction('c6h12 + o => c4h9 + ch3co', [1.000000e+11, 0.0, -1050.0]) + +# Reaction 98 +reaction('c6h12 + h => c6h112-4 + h2', [3.376000e+05, 2.36, 207.0]) + +# Reaction 99 +reaction('c6h112-4 + h2 => c6h12 + h', [4.384000e+06, 2.1, 20330.0]) + +# Reaction 100 +reaction('c6h12 + oh => c6h112-4 + h2o', [6.810000e+03, 2.64, -1919.0]) + +# Reaction 101 +reaction('c6h112-4 + h2o => c6h12 + oh', [1.554000e+06, 2.38, 33360.0]) + +# Reaction 102 +reaction('c6h12 + ch3 => c6h112-4 + ch4', [3.690000e+00, 3.31, 4002.0]) + +# Reaction 103 +reaction('c6h112-4 + ch4 => c6h12 + ch3', [1.252000e+03, 3.05, 24600.0]) + +# Reaction 104 +reaction('c6h12 + ho2 => c6h112-4 + h2o2', [9.640000e+02, 2.55, 10530.0]) + +# Reaction 105 +reaction('c6h112-4 + h2o2 => c6h12 + ho2', [1.609000e+06, 1.96, 14340.0]) + +# Reaction 106 +reaction('c6h112-4 + ho2 => c6h11o2-4 + oh', [4.820000e+12, 0.0, 0.0]) + +# Reaction 107 +reaction('c6h11o2-4 + oh => c6h112-4 + ho2', [9.704000e+15, -1.13, 15790.0]) + +# Reaction 108 +reaction('c6h112-4 + ch3o2 => c6h11o2-4 + ch3o', [9.640000e+12, 0.0, 0.0]) + +# Reaction 109 +reaction('c6h11o2-4 + ch3o => c6h112-4 + ch3o2', [9.478000e+17, -1.71, 20560.0]) + +# Reaction 110 +reaction('c6h11o2-4 => c2h3cho + c3h7', [1.427000e+20, -2.04, 11230.0]) + +# Reaction 111 +reaction('c2h3cho + c3h7 => c6h11o2-4', [1.000000e+11, 0.0, 9600.0]) + +# Reaction 112 +reaction('c6h11o2-4 => c2h5cho + c3h5', [2.346000e+22, -2.58, 29310.0]) + +# Reaction 113 +reaction('c2h5cho + c3h5 => c6h11o2-4', [1.000000e+11, 0.0, 9600.0]) +# ======================================= + +# Reaction 114 +reaction('c5h11 => c2h4 + c3h7', [1.603000e+12, 0.451, 29430.0]) + +# Reaction 115 +reaction('c2h4 + c3h7 => c5h11', [8.800000e+03, 2.48, 6130.0]) + +# Reaction 116 +reaction('c5h11 => c3h6 + c2h5', [6.115000e+11, 0.635, 29360.0]) + +# Reaction 117 +reaction('c3h6 + c2h5 => c5h11', [8.800000e+03, 2.48, 6130.0]) + +# Reaction 118 +reaction('c5h11 => c5h10 + h', [3.988000e+11, 0.41, 35220.0]) + +# Reaction 119 +reaction('c5h10 + h => c5h11', [2.500000e+11, 0.51, 2620.0]) + +# Reaction 120 +reaction('c5h10 => c2h5 + c3h5', [9.864000e+21, -2.086, 75060.0]) + +# Reaction 121 +reaction('c2h5 + c3h5 => c5h10', [4.000000e+12, 0.0, -596.0]) + +# Reaction 122 +reaction('c5h10 => ch3 + c4h7', [6.486000e+19, -1.367, 76320.0]) + +# Reaction 123 +reaction('ch3 + c4h7 => c5h10', [8.000000e+12, 0.0, -596.0]) + +# Reaction 124 +reaction('c5h10 + h => c5h9 + h2', [3.376000e+05, 2.36, 207.0]) + +# Reaction 125 +reaction('c5h9 + h2 => c5h10 + h', [3.096000e+05, 2.53, 20320.0]) + +# Reaction 126 +reaction('c5h10 + o => c5h9 + oh', [6.600000e+05, 2.43, 1210.0]) + +# Reaction 127 +reaction('c5h9 + oh => c5h10 + o', [2.658000e+05, 2.6, 19230.0]) + +# Reaction 128 +reaction('c5h10 + o => c4h9 + hco', [1.000000e+11, 0.0, 0.0]) + +# Reaction 129 +reaction('c5h10 + o => c3h7 + ch3co', [1.000000e+11, 0.0, 0.0]) + +# Reaction 130 +reaction('c5h10 + o => c3h6 + ch3cho', [1.000000e+10, 0.0, 0.0]) + +# Reaction 131 +reaction('c3h6 + ch3cho => c5h10 + o', [1.000000e+12, 0.0, 81000.0]) + +# Reaction 132 +reaction('c5h10 + oh => c5h9 + h2o', [2.764000e+04, 2.64, -1919.0]) + +# Reaction 133 +reaction('c5h9 + h2o => c5h10 + oh', [1.097000e+05, 2.81, 33350.0]) + +# Reaction 134 +reaction('c5h10 + oh => c4h9 + ch2o', [1.000000e+11, 0.0, 0.0]) + +# Reaction 135 +reaction('c5h10 + oh => c3h7 + ch3cho', [2.000000e+10, 0.0, -4000.0]) + +# Reaction 136 +reaction('c3h7 + ch3cho => c5h10 + oh', [2.000000e+13, 0.0, 20000.0]) + +# Reaction 137 +reaction('c5h10 + ch3 => c5h9 + ch4', [3.690000e+00, 3.31, 4002.0]) + +# Reaction 138 +reaction('c5h9 + ch4 => c5h10 + ch3', [8.840000e+01, 3.48, 24590.0]) + +# Reaction 139 +reaction('c5h10 + o2 => c5h9 + ho2', [2.200000e+12, 0.0, 37220.0]) + +# Reaction 140 +reaction('c5h9 + ho2 => c5h10 + o2', [3.665000e+10, 0.49, -152.0]) + +# Reaction 141 +reaction('c5h10 + ho2 => c5h9 + h2o2', [4.820000e+03, 2.55, 10530.0]) + +# Reaction 142 +reaction('c5h9 + h2o2 => c5h10 + ho2', [1.136000e+05, 2.39, 14330.0]) + +# Reaction 143 +reaction('c5h10 + ch3o => c5h9 + ch3oh', [4.000000e+01, 2.9, 8609.0]) + +# Reaction 144 +reaction('c5h9 + ch3oh => c5h10 + ch3o', [1.769000e+01, 3.09, 26990.0]) + +# Reaction 145 +reaction('c5h9 => c3h6 + c2h3', [5.814000e+11, 0.17, 35850.0]) + +# Reaction 146 +reaction('c3h6 + c2h3 => c5h9', [1.000000e+11, 0.0, 7800.0]) + +# Reaction 147 +reaction('c5h9 => c2h4 + c3h5', [7.157000e+16, -1.42, 17750.0]) + +# Reaction 148 +reaction('c2h4 + c3h5 => c5h9', [1.000000e+11, 0.0, 7800.0]) +# ============================= + +# Reaction 149 +reaction('c4h9co <=> c4h9 + co', [1.000000e+11, 0.0, 9600.0]) + +# Reaction 150 +reaction('c4h9 <=> c3h6 + ch3', [3.682000e+18, -1.4, 30229.92]) + +# Reaction 151 +reaction('c4h9 <=> c4h8 + h', [1.159000e+17, -1.17, 38159.89]) + +# Reaction 152 +reaction('c4h9 => c2h5 + c2h4', [3.749000e+18, -1.41, 29580.0]) + +# Reaction 153 +reaction('c2h5 + c2h4 => c4h9', [3.300000e+11, 0.0, 7200.0]) + +# Reaction 154 +reaction('c4h9 + o2 => c4h9o2', [5.050000e+12, 0.0, 0.0]) + +# Reaction 155 +reaction('c4h9o2 => c4h9 + o2', [6.155000e+19, -1.38, 35510.0]) + +# Reaction 156 +reaction('c4h9o2 => c4h8ooh', [2.900000e+11, 0.0, 26850.0]) + +# Reaction 157 +reaction('c4h8ooh => c4h9o2', [3.994000e+10, -0.2, 13930.0]) + +# Reaction 158 +reaction('c4h8ooh => oh + ch2o + c3h6', [6.637000e+13, -0.16, 29900.0]) + +# Reaction 159 +reaction('c4h8ooh + o2 => c4h8ooho2', [3.770000e+13, 0.0, 0.0]) + +# Reaction 160 +reaction('c4h8ooho2 => c4h8ooh + o2', [4.516000e+22, -2.22, 37880.0]) + +# Reaction 161 +reaction('c4h8ooho2 => c4ket23 + oh', [5.000000e+12, 0.0, 23850.0]) + +# Reaction 162 +reaction('c4ket23 + oh => c4h8ooho2', [8.356000e+03, 1.54, 49100.0]) + +# Reaction 163 +reaction('c4ket23 => c2h5cho + hco + oh', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 164 +reaction('c4ket23 => ch3cho + ch2cho + oh', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 165 +reaction('c4ket23 => ch2o + c2h5co + oh', [1.500000e+16, 0.0, 42000.0]) + +# Reaction 166 +reaction('c4ket23 => ch3cho + ch3co + oh', [1.050000e+16, 0.0, 41600.0]) + +# Reaction 167 +reaction('c4h8 <=> c2h3 + c2h5', [1.000000e+19, -1.0, 96770.08]) + +# Reaction 168 +reaction('c4h8 <=> h + c4h7', [4.107000e+18, -1.0, 97349.9]) + +# Reaction 169 +reaction('c4h8 + ch3 <=> c4h7 + ch4', [1.000000e+11, 0.0, 7299.95]) + +# Reaction 170 +reaction('c4h8 + h <=> c4h7 + h2', [5.000000e+13, 0.0, 3900.1]) + +# Reaction 171 +reaction('c4h8 + oh <=> c4h7 + h2o', [2.250000e+13, 0.0, 2217.02]) + +# Reaction 172 +reaction('c4h8 + ho2 <=> c4h7 + h2o2', [1.400000e+12, 0.0, 14900.1]) + +# Reaction 173 +reaction('c4h8 + o2 <=> c4h7 + ho2', [2.700000e+13, 0.0, 33200.05]) + +# Reaction 174 +reaction('c4h8 + oh <=> c3h7 + ch2o', [1.000000e+12, 0.0, 0.0]) + +# Reaction 175 +reaction('c4h8 + o <=> c3h6 + ch2o', [7.230000e+05, 2.34, -1049.95]) + +# Reaction 176 +reaction('c4h8 + o <=> ch3cho + c2h4', [1.300000e+13, 0.0, 849.9]) + +# Reaction 177 +reaction('c4h8 + o <=> ch3co + c2h5', [1.300000e+13, 0.0, 849.9]) + +# Reaction 178 +reaction('c4h8 + oh <=> ch3cho + c2h5', [1.000000e+12, 0.0, 0.0]) + +# Reaction 179 +reaction('c3h5 + ch3 => c4h8', [5.000000e+12, 0.0, 0.0]) + +# Reaction 180 +reaction('c4h8 => c3h5 + ch3', [5.000000e+15, 0.0, 71000.0]) + +# Reaction 181 +reaction('c4h7 => c2h4 + c2h3', [1.000000e+11, 0.0, 37000.0]) + +# Reaction 182 +reaction('c2h4 + c2h3 => c4h7', [5.000000e+10, 0.0, 7000.0]) + +# Reaction 183 +reaction('c4h7 + ho2 => c4h7o + oh', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 184 +reaction('c4h7o + oh => c4h7 + ho2', [1.008000e+11, 0.26, 16890.0]) + +# Reaction 185 +reaction('c4h7 + ch3o2 => ch3o + c4h7o', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 186 +reaction('ch3o + c4h7o => c4h7 + ch3o2', [2.131000e+15, -0.75, 16810.0]) + +# Reaction 187 +reaction('c4h7o => ch3cho + c2h3', [7.940000e+14, 0.0, 19000.0]) + +# Reaction 188 +reaction('ch3cho + c2h3 => c4h7o', [1.000000e+10, 0.0, 20000.0]) + +# Reaction 189 +reaction('c4h7o => c3h5 + ch2o', [1.013000e+18, -1.45, 30840.0]) + +# Reaction 190 +reaction('c3h5 + ch2o => c4h7o', [1.000000e+11, 0.0, 12600.0]) + +# Reaction 191 +reaction('c2h5 + c4h7 <=> c2h4 + c4h8', [9.240000e+06, 1.5, -962.0]) +# ----------------------------------- + +# Reaction 192 +reaction('c4h4 + h => c2h3 + c2h2', [2.000000e+13, 0.0, 12400.0]) + +# Reaction 193 +reaction('c4h4 + h => c4h3 + h2', [3.100000e+14, 0.0, 14500.0]) + +# Reaction 194 +reaction('c4h3 + h2 => c4h4 + h', [2.800000e+12, 0.0, 11200.0]) + +# Reaction 195 +reaction('c2h3 + c4h4 => c2h4 + c4h3', [5.000000e+11, 0.0, 16300.0]) + +# Reaction 196 +reaction('c4h3 + c2h4 => c2h3 + c4h4', [3.500000e+11, 0.0, 13400.0]) + +# Reaction 197 +reaction('c4h4 + oh <=> c4h3 + h2o', [1.000000e+07, 2.0, 2000.0]) + +# Reaction 198 +reaction('2 c2h2 <=> c4h3 + h', [1.000000e+12, 0.0, 64100.0]) + +# Reaction 199 +reaction('c4h3 + o2 <=> ch2co + hcco', [1.000000e+12, 0.0, 0.0]) +# =================================== + +# Reaction 200 +reaction('c3h6cho => c2h3cho + ch3', [3.170000e+14, -0.4, 29900.0]) + +# Reaction 201 +reaction('c2h3cho + ch3 => c3h6cho', [1.230000e+11, 0.0, 7800.0]) + +# Reaction 202 +reaction('c3h6cho => c3h6 + hco', [8.250000e+12, -0.2, 21900.0]) + +# Reaction 203 +reaction('c3h6 + hco => c3h6cho', [1.000000e+11, 0.0, 6000.0]) + +# Reaction 204 +reaction('c3h6cho => c2h4 + ch2cho', [7.400000e+11, 0.0, 21970.0]) + +# Reaction 205 +reaction('c2h4 + ch2cho => c3h6cho', [2.110000e+11, 0.0, 7350.0]) +# ------------------------------ + +# Reaction 206 +reaction('c2h5cho <=> c2h5 + hco', [9.850000e+18, -0.73, 81710.0]) + +# Reaction 207 +reaction('c2h5co => c2h5 + co', [2.460000e+23, -3.208, 17550.0]) + +# Reaction 208 +reaction('c2h5 + co => c2h5co', [1.510000e+11, 0.0, 4810.0]) +# ===================================== + +# Reaction 209 +reaction('c3h7 => ch3 + c2h4', [4.568000e+13, -0.55, 28400.0]) + +# Reaction 210 +reaction('ch3 + c2h4 => c3h7', [4.100000e+11, 0.0, 7204.0]) + +# Reaction 211 +reaction('c3h7 => h + c3h6', [2.667000e+15, -0.64, 36820.0]) + +# Reaction 212 +reaction('h + c3h6 => c3h7', [1.000000e+13, 0.0, 2500.0]) + +# Reaction 213 +reaction('c3h7 + o2 => c3h6 + ho2', [6.000000e+10, 0.0, 3000.0]) + +# Reaction 214 +reaction('c3h6 + ho2 => c3h7 + o2', [4.000000e+10, 0.0, 17500.0]) + +# Reaction 215 +reaction('c3h7 + oh <=> c3h6 + h2o', [2.410000e+13, 0.0, 0.0]) + +# Reaction 216 +reaction('c3h7 + o <=> ch3cho + ch3', [4.818000e+13, 0.0, 0.0]) + +# Reaction 217 +reaction('c3h7 + h => c2h5 + ch3', [2.000000e+13, 0.0, 0.0]) + +# Reaction 218 +reaction('c2h5 + ch3 => c3h7 + h', [4.822000e+09, 0.69, 12090.0]) + +# Reaction 219 +reaction('c3h7 + ho2 => c3h7o + oh', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 220 +reaction('c3h7o + oh => c3h7 + ho2', [1.098000e+13, 0.23, 27000.0]) + +# Reaction 221 +reaction('c3h7 + ch3o2 => c3h7o + ch3o', [1.400000e+12, 0.0, -1000.0]) + +# Reaction 222 +reaction('c3h7o + ch3o => c3h7 + ch3o2', [1.072000e+15, -0.35, 31760.0]) + +# Reaction 223 +reaction('c3h7 + o2 => c3h7o2', [4.520000e+12, 0.0, 0.0]) + +# Reaction 224 +reaction('c3h7o2 => c3h7 + o2', [2.400000e+20, -1.616, 35960.0]) + +# Reaction 225 +reaction('2 c3h7o2 => o2 + 2 c3h7o', [4.200000e+15, -1.61, 1860.0]) + +# Reaction 226 +reaction('c3h7o2 + ch3 => c3h7o + ch3o', [1.400000e+12, 0.0, -1000.0]) + +# Reaction 227 +reaction('c3h7o + ch3o => c3h7o2 + ch3', [2.303000e+12, 0.16, 26190.0]) + +# Reaction 228 +reaction('c3h7o2 + c3h7 => 2 c3h7o', [2.800000e+11, 0.0, -1000.0]) + +# Reaction 229 +reaction('2 c3h7o => c3h7o2 + c3h7', [1.075000e+13, 0.1, 29880.0]) + +# Reaction 230 +reaction('c3h7o2 + ch3o2 => c3h7o + ch3o + o2', [4.200000e+15, -1.61, 1860.0]) + +# Reaction 231 +reaction('c3h7o => c2h5 + ch2o', [1.394000e+17, -0.87, 19770.0]) + +# Reaction 232 +reaction('c2h5 + ch2o => c3h7o', [1.000000e+11, 0.0, 11900.0]) + +# Reaction 233 +reaction('c3h7o => ch3 + ch3cho', [3.845000e+16, -1.25, 20490.0]) + +# Reaction 234 +reaction('ch3 + ch3cho => c3h7o', [1.500000e+11, 0.0, 12900.0]) + +# Reaction 235 +reaction('c3h7o2 => c3h6ooh', [7.500000e+10, 0.0, 26900.0]) + +# Reaction 236 +reaction('c3h6ooh => c3h7o2', [5.312000e+12, -0.56, 11180.0]) + +# Reaction 237 +reaction('c3h6ooh => c3h6 + ho2', [3.660000e+19, -2.14, 18230.0]) + +# Reaction 238 +reaction('c3h6 + ho2 => c3h6ooh', [5.818000e+22, -3.23, 13960.0]) + +# Reaction 239 +reaction('c3h6ooh => oh + ch2o + c2h4', [1.160000e+17, -1.1, 32570.0]) +# --------------------------- + +# Reaction 240 +reaction('c3h6 <=> c2h3 + ch3', [2.730000e+62, -13.28, 123200.05]) + +# Reaction 241 +reaction('c3h6 + o => ch2co + ch3 + h', [2.500000e+07, 1.76, 76.0]) + +# Reaction 242 +reaction('c3h6 + o <=> c2h5 + hco', [1.580000e+07, 1.76, -1216.06]) + +# Reaction 243 +reaction('c3h6 + h <=> c2h4 + ch3', [4.830000e+33, -5.81, 18500.0]) + +# Reaction 244 +reaction('c3h6 + ch3 => c3h5 + ch4', [2.210000e+00, 3.5, 5675.0]) + +# Reaction 245 +reaction('c3h5 + ch4 => c3h6 + ch3', [2.650000e+01, 3.51, 23180.0]) + +# Reaction 246 +reaction('c3h6 + h => c3h5 + h2', [1.730000e+05, 2.5, 2492.1]) + +# Reaction 247 +reaction('c3h5 + h2 => c3h6 + h', [7.930000e+04, 2.51, 19520.1]) + +# Reaction 248 +reaction('c3h6 + ho2 => c3h5 + h2o2', [1.500000e+11, 0.0, 14190.0]) + +# Reaction 249 +reaction('c3h5 + h2o2 => c3h6 + ho2', [5.870000e+05, 1.33, 9759.1]) + +# Reaction 250 +reaction('c3h6 + o => c3h5 + oh', [5.240000e+11, 0.7, 5884.1]) + +# Reaction 251 +reaction('c3h5 + oh => c3h6 + o', [1.060000e+11, 0.71, 20820.0]) + +# Reaction 252 +reaction('c3h6 + oh => c3h5 + h2o', [3.120000e+06, 2.0, -298.0]) + +# Reaction 253 +reaction('c3h5 + h2o => c3h6 + oh', [6.190000e+06, 2.01, 31880.0]) + +# Reaction 254 +reaction('c3h6 => c3h5 + h', [2.010000e+61, -13.26, 118500.0]) + +# Reaction 255 +reaction('c3h5 + h => c3h6', [4.890000e+56, -12.25, 28080.1]) + +# Reaction 256 +reaction('c3h5 + ho2 => c3h6 + o2', [1.080000e+08, 0.82, -984.0]) + +# Reaction 257 +reaction('c3h6 + o2 => c3h5 + ho2', [2.000000e+12, 0.0, 62900.1]) + +# Reaction 258 +reaction('c3h5 + o2 <=> ch2o + ch3co', [3.710000e+25, -3.96, 7043.0]) + +# Reaction 259 +reaction('c3h5 + o2 => ch3cho + hco', [4.340000e+12, 0.0, 0.0]) + +# Reaction 260 +reaction('ch3cho + hco => c3h5 + o2', [1.610000e+17, -1.27, 96530.1]) + +# Reaction 261 +reaction('c3h5 <=> c2h2 + ch3', [9.600000e+39, -8.17, 42030.1]) +# ------------------------------- + +# Reaction 262 +reaction('c2h3cho + oh <=> c2h3 + co + h2o', [9.240000e+05, 1.5, -962.0]) + +# Reaction 263 +reaction('c2h3cho + h <=> c2h3 + co + h2', [1.340000e+12, 0.0, 3300.0]) + +# Reaction 264 +reaction('c2h3cho + o <=> c2h3 + co + oh', [5.940000e+11, 0.0, 1868.0]) + +# Reaction 265 +reaction('c2h3cho + ho2 <=> c2h3 + co + h2o2', [3.010000e+11, 0.0, 11930.0]) + +# Reaction 266 +reaction('c2h3cho + ch3 <=> c2h3 + co + ch4', [2.608000e+05, 1.78, 5911.0]) +# -------------------------------------- + +# Reaction 267 +reaction('c2h5 + h <=> 2 ch3', [3.610000e+13, 0.0, 0.0]) + +# Reaction 268 +reaction('c2h5 + o <=> ch3cho + h', [5.000000e+13, 0.0, 0.0]) + +# Reaction 269 +reaction('c2h5 + ho2 <=> ch3 + ch2o + oh', [3.200000e+12, 0.0, 2000.0]) + +# Reaction 270 +reaction('c2h5 + o2 <=> c2h4 + ho2', [1.220000e+30, -5.76, 10099.9]) + +# Reaction 271 +reaction('c2h5 + c2h3 => 2 c2h4', [3.000000e+12, 0.0, 0.0]) + +# Reaction 272 +reaction('2 c2h4 => c2h5 + c2h3', [4.820000e+14, 0.0, 71530.11]) + +# Reaction 273 +reaction('c2h5 + ch3 <=> ch4 + c2h4', [1.950000e+13, -0.5, 0.0]) + +# Reaction 274 +falloff_reaction('h + c2h4 (+ M) <=> c2h5 (+ M)', + kf=[1.081000e+12, 0.45, 1821.94], + kf0=[1.112000e+34, -5.0, 4447.9], + efficiencies='co:2.0 co2:3.0 h2o:5.0 h2:2.0', + falloff=Troe(A=1.0, T3=1e-15, T1=95.0, T2=200.0)) +# ---------------------------------- + +# Reaction 275 +reaction('c2h4 + ch3o <=> c2h3 + ch3oh', [1.200000e+11, 0.0, 6750.0]) + +# Reaction 276 +reaction('c2h4 + o => ch3 + hco', [1.020000e+07, 1.88, 179.02]) + +# Reaction 277 +reaction('ch3 + hco => c2h4 + o', [2.851000e+08, 1.05, 31770.08]) + +# Reaction 278 +falloff_reaction('c2h4 (+ M) <=> c2h2 + h2 (+ M)', + kf=[1.800000e+13, 0.0, 76000.0], + kf0=[1.500000e+15, 0.0, 55443.12]) + +# Reaction 279 +reaction('c2h4 + h <=> c2h3 + h2', [8.420000e-03, 4.62, 2582.93]) + +# Reaction 280 +reaction('c2h4 + oh <=> c2h3 + h2o', [8.080000e+13, 0.0, 5955.07]) + +# Reaction 281 +reaction('c2h4 + ch3 <=> c2h3 + ch4', [6.620000e+00, 3.7, 9500.0]) + +# Reaction 282 +reaction('c2h4 + o2 <=> c2h3 + ho2', [4.000000e+13, 0.0, 58200.05]) + +# Reaction 283 +reaction('c2h4 + o <=> ch2cho + h', [3.390000e+06, 1.88, 179.02]) + +# Reaction 284 +falloff_reaction('c2h3 + h (+ M) <=> c2h4 (+ M)', + kf=[6.100000e+12, 0.27, 280.11], + kf0=[9.800000e+29, -3.86, 3320.03], + falloff=Troe(A=0.782, T3=208.0, T1=2663.0, T2=6095.0)) +# ---------------------------------- + +# Reaction 285 +reaction('c2h3 + o2 => c2h2 + ho2', [2.120000e-06, 6.0, 9483.99]) + +# Reaction 286 +reaction('c2h2 + ho2 => c2h3 + o2', [1.114000e-07, 6.33, 17570.03]) + +# Reaction 287 +reaction('c2h3 + h <=> c2h2 + h2', [2.000000e+13, 0.0, 2500.0]) + +# Reaction 288 +reaction('c2h3 + o2 <=> ch2o + hco', [1.700000e+29, -5.31, 6500.0]) + +# Reaction 289 +reaction('c2h3 + o2 <=> ch2cho + o', [3.500000e+14, -0.61, 5260.04]) +# ------------------------------------ + +# Reaction 290 +reaction('c2h2 + o <=> ch2 + co', [6.120000e+06, 2.0, 1900.1]) + +# Reaction 291 +falloff_reaction('c2h2 + h (+ M) <=> c2h3 (+ M)', + kf=[3.110000e+11, 0.58, 2588.91], + kf0=[2.254000e+40, -7.269, 6576.96], + efficiencies='co:2.0 co2:3.0 h2o:5.0 h2:2.0', + falloff=Troe(A=1.0, T3=1e-15, T1=675.0, T2=1000000000000000.0)) +# =================================== + +# Reaction 292 +reaction('ch3cho => ch3 + hco', [2.610000e+15, 0.15, 80550.0]) + +# Reaction 293 +reaction('ch3 + hco => ch3cho', [2.000000e+13, 0.0, 0.0]) + +# Reaction 294 +reaction('ch3cho + o2 => ch3co + ho2', [3.010000e+13, 0.0, 39150.0]) + +# Reaction 295 +reaction('ch3co + ho2 => ch3cho + o2', [8.552000e+10, 0.32, -1940.0]) + +# Reaction 296 +reaction('ch3cho + oh => ch3co + h2o', [2.000000e+06, 1.8, 1300.0]) + +# Reaction 297 +reaction('ch3co + h2o => ch3cho + oh', [1.354000e+06, 1.79, 32850.0]) + +# Reaction 298 +reaction('ch3cho + h => ch3co + h2', [1.340000e+13, 0.0, 3300.0]) + +# Reaction 299 +reaction('ch3co + h2 => ch3cho + h', [2.096000e+12, -0.01, 19690.0]) + +# Reaction 300 +reaction('ch3cho + o => ch3co + oh', [5.940000e+12, 0.0, 1868.0]) + +# Reaction 301 +reaction('ch3co + oh => ch3cho + o', [4.080000e+11, -0.01, 16170.0]) + +# Reaction 302 +reaction('ch3cho + ho2 => ch3co + h2o2', [3.010000e+12, 0.0, 11930.0]) + +# Reaction 303 +reaction('ch3co + h2o2 => ch3cho + ho2', [1.210000e+13, -0.34, 12010.0]) + +# Reaction 304 +reaction('ch3cho + ch3 => ch3co + ch4', [2.610000e+06, 1.78, 5911.0]) + +# Reaction 305 +reaction('ch3co + ch4 => ch3cho + ch3', [1.066000e+07, 1.77, 22790.0]) + +# Reaction 306 +reaction('ch2cho + o2 => ch2o + co + oh', [2.000000e+13, 0.0, 4200.05]) +# --------------------------------- + +# Reaction 307 +falloff_reaction('ch3co (+ M) <=> ch3 + co (+ M)', + kf=[3.000000e+12, 0.0, 16719.89], + kf0=[1.200000e+15, 0.0, 12517.93]) + +# Reaction 308 +reaction('ch3co + ch3 <=> ch2co + ch4', [5.000000e+13, 0.0, 0.0]) +# ---------------------------------- + +# Reaction 309 +reaction('ch2cho <=> ch2co + h', [3.094000e+15, -0.26, 50820.03]) +# ------------------------------------ + +# Reaction 310 +reaction('ch2co + h <=> ch3 + co', [1.100000e+13, 0.0, 3400.1]) + +# Reaction 311 +reaction('ch2co + o <=> ch2 + co2', [1.750000e+12, 0.0, 1349.9]) + +# Reaction 312 +falloff_reaction('ch2co (+ M) <=> ch2 + co (+ M)', + kf=[3.000000e+14, 0.0, 70979.92], + kf0=[3.600000e+15, 0.0, 59270.08]) +# ------------------------------------- + +# Reaction 313 +reaction('hcco + oh => 2 hco', [1.000000e+13, 0.0, 0.0]) + +# Reaction 314 +reaction('2 hco => hcco + oh', [4.820000e+13, 0.0, 40360.0]) + +# Reaction 315 +reaction('hcco + h => ch2 + co', [1.100000e+14, 0.0, 0.0]) + +# Reaction 316 +reaction('ch2 + co => hcco + h', [6.660000e+13, 0.0, 39260.0]) + +# Reaction 317 +reaction('hcco + o <=> h + 2 co', [8.000000e+13, 0.0, 0.0]) + +# Reaction 318 +reaction('hcco + o2 => co2 + hco', [2.400000e+11, 0.0, -854.0]) + +# Reaction 319 +reaction('co2 + hco => hcco + o2', [1.474000e+14, 0.0, 133600.0]) +# ------------------------------------- + +# Reaction 320 +reaction('ch3oco => ch3 + co2', [3.590000e+13, -0.17, 16010.0]) + +# Reaction 321 +reaction('ch3 + co2 => ch3oco', [4.760000e+07, 1.54, 34700.0]) + +# Reaction 322 +reaction('ch3oco => ch3o + co', [1.431000e+15, -0.04, 23770.0]) + +# Reaction 323 +reaction('ch3o + co => ch3oco', [1.550000e+06, 2.02, 5730.0]) +# ----------------------------------- + +# Reaction 324 +falloff_reaction('ch3oh (+ M) <=> ch3 + oh (+ M)', + kf=[2.084000e+18, -0.615, 92540.551], + kf0=[1.500000e+43, -6.99452, 97992.1913], + falloff=Troe(A=-0.4748, T3=35578.477, T1=1116.46, T2=9023.0)) + +# Reaction 325 +falloff_reaction('ch3oh (+ M) <=> ch2oh + h (+ M)', + kf=[7.896000e-03, 5.038, 84467.37], + kf0=[3.390000e+42, -7.24388, 105230.269], + falloff=Troe(A=-73.91, T3=37053.795, T1=41496.4, T2=5220.0)) + +# Reaction 326 +reaction('ch3oh + h <=> ch2oh + h2', [3.070000e+05, 2.55, 5440.0]) + +# Reaction 327 +reaction('ch3oh + h <=> ch3o + h2', [1.990000e+05, 2.56, 10300.0]) + +# Reaction 328 +reaction('ch3oh + o <=> ch2oh + oh', [3.880000e+05, 2.5, 3080.0]) + +# Reaction 329 +reaction('ch3oh + oh <=> ch2oh + h2o', [3.080000e+04, 2.65, -806.7]) + +# Reaction 330 +reaction('ch3oh + oh <=> ch3o + h2o', [1.500000e+02, 3.03, -763.0]) + +# Reaction 331 +reaction('ch3oh + o2 <=> ch2oh + ho2', [2.050000e+13, 0.0, 44900.0]) + +# Reaction 332 +reaction('ch3oh + ho2 <=> ch2oh + h2o2', [1.080000e+04, 2.55, 10530.0]) + +# Reaction 333 +reaction('ch3oh + ch3 <=> ch2oh + ch4', [3.190000e+01, 3.17, 7172.0]) + +# Reaction 334 +reaction('ch3oh + ch3o <=> ch2oh + ch3oh', [3.000000e+11, 0.0, 4074.0]) + +# Reaction 335 +reaction('ch3oh + hco <=> ch2oh + ch2o', [9.630000e+03, 2.9, 13110.0]) +# ----------------------------------- + +# Reaction 336 +reaction('2 ch3o <=> ch3oh + ch2o', [6.030000e+13, 0.0, 0.0]) + +# Reaction 337 +reaction('ch2oh + ch3o <=> ch2o + ch3oh', [2.400000e+13, 0.0, 0.0]) + +# Reaction 338 +reaction('2 ch2oh <=> ch2o + ch3oh', [3.000000e+12, 0.0, 0.0]) + +# Reaction 339 +reaction('ch2oh + o2 <=> ch2o + ho2', [2.410000e+14, 0.0, 5017.0]) + +# Reaction 340 +reaction('ch2oh + h <=> ch2o + h2', [6.000000e+12, 0.0, 0.0]) + +# Reaction 341 +reaction('ch2oh + ho2 <=> ch2o + h2o2', [1.200000e+13, 0.0, 0.0]) + +# Reaction 342 +reaction('ch2oh + hco <=> 2 ch2o', [1.800000e+14, 0.0, 0.0]) + +# Reaction 343 +reaction('ch2oh + oh <=> h2o + ch2o', [2.400000e+13, 0.0, 0.0]) + +# Reaction 344 +reaction('ch2oh + o <=> oh + ch2o', [4.200000e+13, 0.0, 0.0]) +# =================================== + +# Reaction 345 +falloff_reaction('ch3 + h (+ M) <=> ch4 (+ M)', + kf=[2.140000e+15, -0.4, 0.0], + kf0=[3.310000e+30, -4.0, 2108.03], + efficiencies='co:2.0 co2:3.0 h2o:5.0 h2:2.0', + falloff=Troe(A=0.0, T3=1e-15, T1=1e-15, T2=40.0)) + +# Reaction 346 +reaction('ch4 + h => ch3 + h2', [1.727000e+04, 3.0, 8223.95]) + +# Reaction 347 +reaction('ch3 + h2 => ch4 + h', [6.610000e+02, 3.0, 7744.02]) + +# Reaction 348 +reaction('ch4 + oh => ch3 + h2o', [1.930000e+05, 2.4, 2106.12]) + +# Reaction 349 +reaction('ch3 + h2o => ch4 + oh', [4.820000e+02, 2.9, 14859.94]) + +# Reaction 350 +reaction('ch4 + o => ch3 + oh', [2.130000e+06, 2.21, 6479.92]) + +# Reaction 351 +reaction('ch3 + oh => ch4 + o', [3.557000e+04, 2.21, 3919.93]) + +# Reaction 352 +reaction('ch3 + ho2 <=> ch4 + o2', [7.200000e+12, 0.0, 0.0]) + +# Reaction 353 +reaction('ch4 + ho2 <=> ch3 + h2o2', [3.420000e+11, 0.0, 19289.91]) + +# Reaction 354 +reaction('ch3 + ho2 <=> ch3o + oh', [2.200000e+13, 0.0, 0.0]) + +# Reaction 355 +reaction('ch3 + oh <=> ch2o + h2', [2.250000e+13, 0.0, 4299.95]) + +# Reaction 356 +reaction('ch3 + o <=> ch2o + h', [8.000000e+13, 0.0, 0.0]) + +# Reaction 357 +reaction('ch3 + o2 <=> ch3o + o', [1.995000e+18, -1.57, 29210.09]) + +# Reaction 358 +three_body_reaction('ch2 + h + M => ch3 + M', [2.107000e+11, 1.0, -19619.98]) + +# Reaction 359 +three_body_reaction('ch3 + M => ch2 + h + M', [1.968000e+16, 0.0, 92520.08]) + +# Reaction 360 +reaction('ch3 + oh <=> ch2 + h2o', [3.000000e+06, 2.0, 2500.0]) + +# Reaction 361 +reaction('ch3 + o2 <=> ch2o + oh', [7.470000e+11, 0.0, 14250.0]) +# ---------------------------- + +# Reaction 362 +three_body_reaction('ch3o2 + M => ch3 + o2 + M', [4.343000e+28, -3.42, 30469.89]) + +# Reaction 363 +three_body_reaction('ch3 + o2 + M => ch3o2 + M', [5.440000e+25, -3.3, 0.0]) + +# Reaction 364 +reaction('ch3o2 + ch3 <=> 2 ch3o', [7.000000e+12, 0.0, -1000.0]) + +# Reaction 365 +reaction('2 ch3o2 => o2 + 2 ch3o', [1.400000e+16, -1.61, 1859.94]) + +# Reaction 366 +reaction('2 ch3o2 => ch2o + ch3oh + o2', [3.110000e+14, -1.61, -1051.0]) + +# Reaction 367 +reaction('ch3o2 + oh <=> ch3oh + o2', [6.000000e+13, 0.0, 0.0]) + +# Reaction 368 +falloff_reaction('ch3o (+ M) <=> ch2o + h (+ M)', + kf=[5.450000e+13, 0.0, 13500.0], + kf0=[2.344000e+25, -2.7, 30599.9]) + +# Reaction 369 +reaction('ch3o + o2 <=> ch2o + ho2', [5.500000e+10, 0.0, 2424.0]) + +# Reaction 370 +three_body_reaction('ch2o + M => hco + h + M', [6.283000e+29, -3.57, 93200.05]) + +# Reaction 371 +three_body_reaction('hco + h + M => ch2o + M', [2.660000e+24, -2.57, 427.1]) + +# Reaction 372 +reaction('ch2o + oh <=> hco + h2o', [3.430000e+09, 1.18, -446.94]) + +# Reaction 373 +reaction('ch2o + h <=> hco + h2', [9.334000e+08, 1.5, 2976.1]) + +# Reaction 374 +reaction('ch2o + o <=> hco + oh', [4.160000e+11, 0.57, 2761.95]) + +# Reaction 375 +reaction('ch2o + ch3 <=> hco + ch4', [3.636000e-06, 5.42, 998.09]) + +# Reaction 376 +reaction('ch2o + ho2 <=> hco + h2o2', [5.820000e-02, 4.53, 6556.88]) + +# Reaction 377 +reaction('ch2 + o2 <=> ch2o + o', [3.290000e+21, -3.3, 2868.07]) +# ======================================= + +# Reaction 378 +reaction('ch2 + o2 <=> co + h2o', [7.280000e+19, -2.54, 1809.03]) + +# Reaction 379 +reaction('ch2 + o2 <=> hco + oh', [1.290000e+20, -3.3, 283.94]) + +# Reaction 380 +reaction('ch2 + o2 => co2 + 2 h', [3.290000e+21, -3.3, 2868.07]) + +# Reaction 381 +reaction('ch2 + o2 <=> co2 + h2', [1.010000e+21, -3.3, 1507.89]) +# ---------------------------------- + +# Reaction 382 +reaction('hco + oh <=> co + h2o', [1.020000e+14, 0.0, 0.0]) + +# Reaction 383 +three_body_reaction('hco + M => h + co + M', [1.860000e+17, -1.0, 17000.0], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5') + +# Reaction 384 +three_body_reaction('h + co + M => hco + M', [6.467000e+13, 0.0, -441.92], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5') + +# Reaction 385 +reaction('hco + h <=> co + h2', [7.340000e+13, 0.0, 0.0]) + +# Reaction 386 +reaction('hco + o <=> co + oh', [3.020000e+13, 0.0, 0.0]) + +# Reaction 387 +reaction('hco + ch3 <=> ch4 + co', [1.210000e+14, 0.0, 0.0]) + +# Reaction 388 +reaction('hco + ho2 <=> ch2o + o2', [2.974000e+10, 0.33, -3860.9]) + +# Reaction 389 +reaction('hco + o2 <=> co + ho2', [7.580000e+12, 0.0, 409.89]) +# ---------------------------------- + +# Reaction 390 +reaction('co + oh <=> co2 + h', [1.400000e+05, 1.95, -1347.04]) + +# Reaction 391 +reaction('co + ho2 <=> co2 + oh', [3.010000e+13, 0.0, 23000.0]) + +# Reaction 392 +falloff_reaction('co + o (+ M) <=> co2 (+ M)', + kf=[1.800000e+10, 0.0, 2384.08], + kf0=[1.350000e+24, -2.788, 4190.97], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5') + +# Reaction 393 +reaction('co + o2 <=> co2 + o', [1.068000e-15, 7.13, 13320.03]) +# ==================================== + +# Reaction 394 +reaction('h + o2 => o + oh', [1.970000e+14, 0.0, 16539.91]) + +# Reaction 395 +reaction('o + oh => h + o2', [1.555000e+13, 0.0, 424.95]) + +# Reaction 396 +reaction('o + h2 <=> h + oh', [5.080000e+04, 2.67, 6292.07]) + +# Reaction 397 +reaction('o + h2o => 2 oh', [2.970000e+06, 2.02, 13400.1]) + +# Reaction 398 +reaction('2 oh => o + h2o', [3.013000e+05, 2.02, -3849.9]) + +# Reaction 399 +reaction('oh + h2 => h + h2o', [2.160000e+08, 1.51, 3429.97]) + +# Reaction 400 +reaction('h + h2o => oh + h2', [9.352000e+08, 1.51, 18580.07]) + +# Reaction 401 +three_body_reaction('h + oh + M => h2o + M', [2.250000e+22, -2.0, 0.0], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5') + +# Reaction 402 +three_body_reaction('h2o + M => h + oh + M', [1.837000e+27, -3.0, 122599.9], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5') + +# Reaction 403 +falloff_reaction('h + o2 (+ M) <=> ho2 (+ M)', + kf=[1.475000e+12, 0.6, 0.0], + kf0=[3.500000e+16, -0.41, -1115.92], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5', + falloff=Troe(A=0.5, T3=1e-30, T1=1e+30, T2=1e+100)) + +# Reaction 404 +reaction('ho2 + o <=> oh + o2', [3.250000e+13, 0.0, 0.0]) + +# Reaction 405 +reaction('ho2 + h <=> 2 oh', [7.080000e+13, 0.0, 299.95]) + +# Reaction 406 +reaction('ho2 + h <=> h2 + o2', [1.660000e+13, 0.0, 820.03]) + +# Reaction 407 +reaction('h2o2 + h <=> h2o + oh', [2.410000e+13, 0.0, 3969.89]) + +# Reaction 408 +three_body_reaction('o + h + M => oh + M', [4.720000e+18, -1.0, 0.0], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5') + +# Reaction 409 +three_body_reaction('oh + M => o + h + M', [3.909000e+22, -2.0, 105299.95], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5') + +# Reaction 410 +three_body_reaction('2 o + M => o2 + M', [6.170000e+15, -0.5, 0.0], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5') + +# Reaction 411 +three_body_reaction('o2 + M => 2 o + M', [6.473000e+20, -1.5, 121500.0], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5') + +# Reaction 412 +three_body_reaction('h2 + M => 2 h + M', [4.570000e+19, -1.4, 104400.1], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5') + +# Reaction 413 +three_body_reaction('2 h + M => h2 + M', [2.423000e+15, -0.4, -3039.91], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5') + +# Reaction 414 +reaction('h2o2 + o <=> oh + ho2', [9.550000e+06, 2.0, 3969.89]) + +# Reaction 415 +reaction('h2o2 + h <=> h2 + ho2', [4.820000e+13, 0.0, 7950.05]) +# --------------------------------------- + +# Reaction 416 +reaction('h2o2 + o2 => 2 ho2', [1.839000e+14, -0.66, 39549.95]) + +# Reaction 417 +reaction('2 ho2 => h2o2 + o2', [1.300000e+11, 0.0, -1629.06]) + +# Reaction 418 +reaction('h2o2 + oh <=> h2o + ho2', [2.320000e+14, 0.0, 9559.99]) + +# Reaction 419 +reaction('ho2 + oh <=> h2o + o2', [2.890000e+12, 0.0, -500.0]) + +# Reaction 420 +falloff_reaction('2 oh (+ M) <=> h2o2 (+ M)', + kf=[1.236000e+14, -0.37, 0.0], + kf0=[3.041000e+30, -4.63, 2049.0], + efficiencies='co:1.9 co2:3.8 h2o:12.0 h2:2.5', + falloff=Troe(A=0.47, T3=100.0, T1=2000.0, T2=1000000000000000.0)) +# ================================== + +# Reaction 421 +reaction('h2 + c2h <=> c2h2 + h', [1.080000e+13, 0.0, 2165.0]) + +# Reaction 422 +reaction('c2h2 + c2h <=> c4h2 + h', [9.030000e+13, 0.0, 0.0]) + +# Reaction 423 +reaction('c2h2 + oh <=> c2h + h2o', [6.000000e+13, 0.0, 12920.0]) + +# Reaction 424 +three_body_reaction('c2h2 + M <=> c2h + h + M', [1.140000e+17, 0.0, 106800.0], + efficiencies='o2:0.4 co:0.75 h2o:6.5') + +# Reaction 425 +reaction('c4h2 + o <=> c3h2 + co', [7.890000e+12, 0.0, 1348.0]) + +# Reaction 426 +reaction('c4h2 + oh <=> c3h2 + hco', [6.680000e+12, 0.0, -408.7]) + +# Reaction 427 +reaction('2 ch2 <=> c2h2 + h2', [1.200000e+13, 0.0, 795.9]) + +# Reaction 428 +reaction('2 ch2 <=> c2h2 + 2 h', [1.080000e+14, 0.0, 795.9]) + +# Reaction 429 +reaction('c2h + c2h3 <=> 2 c2h2', [1.900000e+13, 0.0, 0.0]) + +# Reaction 430 +reaction('c2h + oh <=> ch2 + co', [1.810000e+13, 0.0, 0.0]) + +# Reaction 431 +reaction('c2h3 + o <=> co + ch3', [3.000000e+13, 0.0, 0.0]) + +# Reaction 432 +reaction('c2h3 + oh <=> c2h2 + h2o', [5.000000e+12, 0.0, 0.0]) + +# Reaction 433 +reaction('c2h5 + o <=> ch2o + ch3', [6.620000e+13, 0.0, 0.0]) + +# Reaction 434 +reaction('c3h3 + o <=> c2h2 + co + h', [1.390000e+14, 0.0, 0.0]) + +# Reaction 435 +reaction('c3h3 + oh <=> c3h2 + h2o', [2.000000e+13, 0.0, 0.0]) + +# Reaction 436 +three_body_reaction('c4h3 + M <=> c4h2 + h + M', [1.120000e+16, 0.0, 46510.0], + efficiencies='o2:0.4 co:0.75 h2o:6.5') + +# Reaction 437 +reaction('c2h2 + ch2 <=> c3h3 + h', [1.200000e+13, 0.0, 6577.0]) + +# Reaction 438 +reaction('2 c2h2 <=> c4h2 + h2', [1.510000e+13, 0.0, 42420.0]) + +# Reaction 439 +reaction('2 c2h3 <=> c2h2 + c2h4', [1.500000e+13, 0.0, 0.0]) + +# Reaction 440 +reaction('2 c2h3 <=> c4h5 + h', [4.000000e+13, 0.0, 0.0]) + +# Reaction 441 +reaction('c2h3 + ch2o <=> c2h4 + hco', [5.420000e+03, 2.81, 5824.0]) + +# Reaction 442 +reaction('c2h3 + h2o2 <=> c2h4 + ho2', [1.210000e+10, 0.0, -590.1]) + +# Reaction 443 +reaction('c2h3 + hco <=> c2h4 + co', [2.500000e+13, 0.0, 0.0]) + +# Reaction 444 +reaction('c2h4 + c2h <=> c4h4 + h', [1.200000e+13, 0.0, 0.0]) + +# Reaction 445 +reaction('c3h2 + o <=> c2h + h + co', [6.800000e+13, 0.0, 0.0]) + +# Reaction 446 +reaction('c3h2 + oh <=> c2h2 + co + h', [5.000000e+13, 0.0, 0.0]) + +# Reaction 447 +reaction('c3h3 + o <=> ch2o + c2h', [1.400000e+14, 0.0, 0.0]) + +# Reaction 448 +reaction('c3h3 + h <=> c3h2 + h2', [5.000000e+12, 0.0, 0.0]) + +# Reaction 449 +reaction('c3h3 + oh <=> hco + c2h3', [4.000000e+13, 0.0, 0.0]) + +# Reaction 450 +reaction('c4h2 + h <=> c4h3', [1.100000e+30, -4.92, 10730.0]) + +# Reaction 451 +reaction('c4h2 + h2 <=> c4h4', [4.000000e+14, 0.0, 53250.0]) + +# Reaction 452 +reaction('c2h2 + c2h <=> c4h3', [4.170000e+36, -7.3, 8723.0]) + +# Reaction 453 +reaction('c3h2 + ch2 <=> c4h3 + h', [3.000000e+13, 0.0, 0.0]) + +# Reaction 454 +reaction('c4h3 + h <=> c4h2 + h2', [5.000000e+13, 0.0, 0.0]) + +# Reaction 455 +reaction('c4h3 + o <=> ch2co + c2h', [2.000000e+13, 0.0, 0.0]) + +# Reaction 456 +reaction('c4h3 + oh <=> c4h2 + h2o', [3.000000e+13, 0.0, 0.0]) + +# Reaction 457 +reaction('c4h3 + h2 <=> c2h2 + c2h3', [5.010000e+10, 0.0, 19870.0]) + +# Reaction 458 +reaction('c4h3 + c2h3 <=> 2 c3h3', [4.000000e+12, 0.0, 0.0]) + +# Reaction 459 +reaction('c4h4 <=> 2 c2h2', [3.400000e+13, 0.0, 76640.0]) + +# Reaction 460 +three_body_reaction('c4h4 + M <=> c4h3 + h + M', [1.100000e+20, 0.0, 98630.0]) + +# Reaction 461 +reaction('c4h4 + o <=> hco + c3h3', [3.200000e+08, 1.44, 549.4]) + +# Reaction 462 +reaction('c3h3 + ch2 <=> h + c4h4', [4.000000e+13, 0.0, 0.0]) + +# Reaction 463 +reaction('c4h4 + c2h <=> c4h2 + c2h3', [1.000000e+13, 0.0, 0.0]) + +# Reaction 464 +reaction('c4h4 + c2h <=> c4h3 + c2h2', [4.000000e+13, 0.0, 0.0]) + +# Reaction 465 +reaction('c4h5 <=> c2h3 + c2h2', [1.000000e+14, 0.0, 43610.0]) + +# Reaction 466 +falloff_reaction('c4h5 (+ M) <=> c4h4 + h (+ M)', + kf=[1.000000e+14, 0.0, 49680.0], + kf0=[2.000000e+15, 0.0, 41730.0]) + +# Reaction 467 +reaction('c4h5 + o2 <=> c4h4 + ho2', [1.000000e+12, 0.0, 2980.0]) + +# Reaction 468 +reaction('c4h5 + h <=> c4h4 + h2', [1.000000e+14, 0.0, 0.0]) + +# Reaction 469 +reaction('c4h5 + oh <=> c4h4 + h2o', [2.000000e+07, 2.0, 999.1]) + +# Reaction 470 +reaction('c4h5 + c2h <=> 2 c3h3', [4.000000e+12, 0.0, 0.0]) + +# Reaction 471 +reaction('c3h3 + c2h3 <=> c5h5 + h', [9.600000e+40, -7.8, 28630.0]) + +# Reaction 472 +reaction('c3h3 + c2h2 <=> c5h5', [2.400000e+11, 0.0, 9995.0]) + +# Reaction 473 +reaction('c5h5 + o <=> c4h5 + co', [1.000000e+13, 0.0, 0.0]) + +# Reaction 474 +reaction('c5h5 + oh <=> ch2o + 2 c2h2', [2.000000e+12, 0.0, 0.0]) + +# Reaction 475 +reaction('c6h5o <=> c5h5 + co', [7.400000e+11, 0.0, 43910.0]) + +# Reaction 476 +reaction('2 c3h3 <=> A1', [1.000000e+36, -7.18, 8413.0]) + +# Reaction 477 +reaction('2 c3h3 <=> A1- + h', [3.000000e+35, -7.18, 8413.0]) + +# Reaction 478 +reaction('c4h3 + c2h3 <=> A1', [3.000000e+13, 0.0, 0.0]) + +# Reaction 479 +reaction('c4h3 + c2h3 <=> A1- + h', [6.000000e+12, 0.0, 0.0]) + +# Reaction 480 +reaction('c2h3 + c4h4 <=> A1 + h', [1.900000e+12, 0.0, 2484.0]) + +# Reaction 481 +reaction('c4h3 + c2h2 <=> A1-', [5.000000e+13, 0.0, 14800.0]) + +# Reaction 482 +reaction('c4h4 + c2h2 <=> A1- + h', [1.000000e+09, 0.0, 29800.0]) + +# Reaction 483 +reaction('c4h5 + c2h2 <=> A1 + h', [1.600000e+15, -1.33, 5365.0]) + +# Reaction 484 +reaction('c4h5 + c2h3 <=> A1 + h2', [1.800000e-13, 7.07, -3577.0]) + +# Reaction 485 +reaction('c4h5 + c2h <=> A1', [1.000000e+13, 0.0, 0.0]) + +# Reaction 486 +reaction('c4h5 + c2h <=> A1- + h', [6.000000e+12, 0.0, 0.0]) + +# Reaction 487 +reaction('A1 <=> A1- + h', [9.000000e+14, 0.0, 107400.0]) + +# Reaction 488 +reaction('A1 <=> c4h4 + c2h2', [9.000000e+14, 0.0, 107400.0]) + +# Reaction 489 +reaction('A1 + o2 <=> A1- + ho2', [6.000000e+13, 0.0, 62590.0]) + +# Reaction 490 +reaction('A1 + o <=> A1- + oh', [2.000000e+13, 0.0, 14700.0]) + +# Reaction 491 +reaction('A1 + o <=> c6h5o + h', [2.200000e+13, 0.0, 4530.0]) + +# Reaction 492 +reaction('A1 + h <=> A1- + h2', [2.510000e+14, 0.0, 16020.0]) + +# Reaction 493 +reaction('A1 + oh <=> A1- + h2o', [1.450000e+13, 0.0, 4491.0]) + +# Reaction 494 +reaction('A1 + c2h <=> A1- + c2h2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 495 +reaction('A1- + o <=> c5h5 + co', [1.000000e+14, 0.0, 0.0]) + +# Reaction 496 +reaction('A1- + oh <=> c6h5o + h', [5.000000e+13, 0.0, 0.0]) + +# Reaction 497 +reaction('c4h5 + c4h2 <=> A1c2h + h', [3.160000e+11, 0.0, 1788.0]) + +# Reaction 498 +falloff_reaction('A1c2h- + h (+ M) <=> A1c2h (+ M)', + kf=[1.000000e+14, 0.0, 0.0], + kf0=[6.600000e+75, -16.3, 13910.0], + efficiencies='co:1.5 h2o:6.0 h2:2.0', + falloff=Troe(A=1.0, T3=0.1, T1=584.9, T2=6113.0)) + +# Reaction 499 +reaction('c4h3 + c4h2 <=> A1c2h-', [9.600000e+70, -17.77, 31120.0]) + +# Reaction 500 +reaction('A1- + c4h2 <=> A1c2h + c2h', [2.000000e+13, 0.0, 21860.0]) + +# Reaction 501 +reaction('A1- + c2h3 <=> A1c2h + h2', [7.900000e+12, 0.0, 6358.0]) + +# Reaction 502 +reaction('A1- + c4h4 <=> A1c2h + c2h3', [3.200000e+11, 0.0, 1352.0]) + +# Reaction 503 +reaction('A1 + c2h <=> A1c2h + h', [1.000000e+12, 0.0, 0.0]) + +# Reaction 504 +reaction('A1- + c2h <=> A1c2h', [5.240000e+14, -0.5, 596.1]) + +# Reaction 505 +reaction('A1c2h + o <=> A1c2h- + oh', [1.100000e+13, 0.0, 8147.0]) + +# Reaction 506 +reaction('A1c2h + o <=> c6h5o + c2h', [2.200000e+13, 0.0, 4491.0]) + +# Reaction 507 +reaction('A1c2h + h <=> A1c2h- + h2', [2.700000e+13, 0.0, 9701.0]) + +# Reaction 508 +reaction('A1c2h + h <=> A1- + c2h2', [2.000000e+14, 0.0, 9701.0]) + +# Reaction 509 +reaction('A1c2h + oh <=> A1c2h- + h2o', [2.100000e+13, 0.0, 4570.0]) + +# Reaction 510 +reaction('A1c2h + oh <=> A1- + ch2co', [2.180000e-04, 4.5, -993.5]) + +# Reaction 511 +reaction('A1c2h + c2h <=> A1c2h- + c2h2', [2.000000e+13, 0.0, 0.0]) + +# Reaction 512 +reaction('2 c4h4 <=> A1c2h3', [1.800000e+20, -1.9, 40200.0]) + +# Reaction 513 +reaction('c4h5 + c4h4 <=> A1c2h3 + h', [3.160000e+11, 0.0, 596.1]) + +# Reaction 514 +reaction('A1 + c2h3 <=> A1c2h3 + h', [7.900000e+11, 0.0, 6358.0]) + +# Reaction 515 +reaction('A1- + c2h3 <=> A1c2h3', [1.060000e+26, -4.0, 5266.0]) + +# Reaction 516 +reaction('A1- + c2h4 <=> A1c2h3 + h', [2.510000e+12, 0.0, 6150.0]) + +# Reaction 517 +reaction('A1c2h3 + o <=> A1- + ch2cho', [3.000000e+08, 1.45, 894.2]) + +# Reaction 518 +reaction('A1c2h3 + o <=> A1- + ch3 + co', [1.920000e+07, 1.83, 218.6]) + +# Reaction 519 +reaction('c4h5 + A1 => A2 + h2 + h', [5.000000e+11, 0.0, 2987.0]) + +# Reaction 520 +reaction('2 c5h5 <=> A2 + 2 h', [4.300000e+13, 0.0, 9713.0]) + +# Reaction 521 +reaction('2 c5h5 <=> A2 + h2', [4.300000e+36, -6.3, 45370.0]) + +# Reaction 522 +reaction('A1- + c4h3 <=> A2', [3.180000e+23, -3.2, 4232.0]) + +# Reaction 523 +reaction('A1- + c4h3 <=> A2- + h', [2.000000e-10, 7.1, 1562.0]) + +# Reaction 524 +reaction('A1- + c4h4 <=> A2 + h', [3.300000e+33, -5.7, 25330.0]) + +# Reaction 525 +reaction('A1c2h- + c2h2 <=> A2-', [4.000000e+13, 0.0, 10130.0]) + +# Reaction 526 +reaction('A2 + o <=> ch2co + A1c2h', [2.200000e+13, 0.0, 4501.0]) + +# Reaction 527 +reaction('A2 + o <=> A2- + oh', [2.000000e+13, 0.0, 14700.0]) + +# Reaction 528 +reaction('A2 + h <=> A2- + h2', [2.500000e+14, 0.0, 15900.0]) + +# Reaction 529 +reaction('A2 + oh <=> A2- + h2o', [2.100000e+13, 0.0, 4570.0]) + +# Reaction 530 +reaction('A2 + oh => A1c2h + ch2co + h', [1.300000e+13, 0.0, 10530.0]) + +# Reaction 531 +reaction('A2- + h <=> A2', [7.800000e+13, 0.0, 0.0]) + +# Reaction 532 +reaction('A1c2h- + c4h4 <=> A2r5 + h', [1.600000e+16, -1.33, 6557.0]) + +# Reaction 533 +reaction('A2- + c2h2 <=> A2r5 + h', [1.900000e+31, -5.26, 20860.0]) + +# Reaction 534 +reaction('A2r5 <=> A1c2h + c4h2', [2.000000e+16, 0.0, 115200.0]) + +# Reaction 535 +reaction('A2r5 + oh <=> A2- + ch2co', [1.000000e+13, 0.0, 9935.0]) + +# Reaction 536 +reaction('c4h2 + A2r5 => A4', [2.413000e+02, 2.2313, -1131.0]) + +# Reaction 537 +reaction('A1c2h + A1c2h- <=> A4 + h', [1.100000e+24, -2.92, 15920.0]) + +# Reaction 538 +reaction('A2 + A1- <=> A4 + h + h2', [1.000000e+11, 0.0, 4968.0]) + +# Reaction 539 +reaction('A2- + A1 <=> A4 + h + h2', [1.000000e+12, 0.0, 4968.0]) + +# Reaction 540 +reaction('A2- + A1- => A4 + h2', [4.300000e+37, -6.3, 44770.0]) + +# Reaction 541 +reaction('A1c2h + A1- <=> A3 + h', [1.100000e+23, -2.92, 15920.0]) + +# Reaction 542 +reaction('A1c2h- + A1 <=> A3 + h', [1.100000e+23, -2.92, 15920.0]) + +# Reaction 543 +reaction('A2- + c4h4 <=> A3 + h', [3.300000e+33, -5.7, 25330.0]) + +# Reaction 544 +reaction('A2- + c4h2 <=> A3-', [3.300000e+33, -5.7, 25330.0]) + +# Reaction 545 +reaction('A2r5 + c2h2 => A3', [2.765000e+04, 2.45, 29080.0]) + +# Reaction 546 +reaction('A2 + c4h2 => A3', [2.765000e+04, 2.45, 29080.0]) + +# Reaction 547 +reaction('A3 + o <=> A3- + oh', [2.000000e+13, 0.0, 14700.0]) + +# Reaction 548 +reaction('A3 + h <=> A3- + h2', [2.500000e+14, 0.0, 15900.0]) + +# Reaction 549 +reaction('A3 + oh <=> A3- + h2o', [1.700000e+12, 1.42, 1496.0]) + +# Reaction 550 +reaction('A3- + o2 => co + hco + A2r5', [2.000000e+12, 0.0, 7352.0]) + +# Reaction 551 +reaction('A3- + h <=> A3', [1.000000e+14, 0.0, 0.0]) + +# Reaction 552 +reaction('A3- + c2h2 <=> A4 + h', [6.600000e+24, -3.36, 17680.0]) + +# Reaction 553 +reaction('A4 + oh <=> A3- + ch2co', [2.000000e+13, 0.0, 41730.0]) + + diff --git a/interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py b/interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py new file mode 100644 index 000000000..d2796126b --- /dev/null +++ b/interfaces/cython/cantera/examples/reactors/NonIdealShockTube.py @@ -0,0 +1,332 @@ + +# coding: utf-8 + +# # Non-Ideal Shock Tube Example +# Ignition delay time computations in a high-pressure reflected shock tube reactor +# +# In this example we illustrate how to setup and use a constant volume, adiabatic reactor to simulate +# reflected shock tube experiments. This reactor will then be used to compute the ignition delay of +# a gas at a specified initial temperature and pressure. The example is written in a general way, +# i.e., no particular EoS is presumed and ideal and real gas EoS can be used equally easily. +# +# The reactor (system) is simply an 'insulated box,' and can technically be used for any number of +# equations of state and constant-volume, adiabatic reactors. +# +# Other than the typical Cantera dependencies, plotting functions require that you have matplotlib +# installed, and data storing and analysis requires pandas. See https://matplotlib.org/ and +# http://pandas.pydata.org/index.html, respectively, for additional info. + +from __future__ import division +from __future__ import print_function + +# Dependencies: pandas, numpy, and matplotlib.pyplot +import pandas as pd +import numpy as np +import matplotlib.pyplot as plt +from matplotlib import font_manager + +import time + +import cantera as ct +print('Runnning Cantera version: ' + ct.__version__) + + + +# Define the ignition delay time (IDT). This function computes the ignition delay from the occurence +# of the peak concentration for the specified species. +def ignitionDelay(df, species): + return df[species].argmax() + + +# Define the reactor temperature and pressure: +reactorTemperature = 1000 #Kelvin +reactorPressure = 40.0*101325.0 #Pascals + +# Define the gas +# In this example we will choose a stoichiometric mixture of n-dodecane and air as the gas. For a +# representative kinetic model, we use that developed by Wang, Ra, Jia, and Reitz +# (https://www.erc.wisc.edu/chem_mech/nC12-PAH_mech.zip) by [H.Wang, Y.Ra, M.Jia, R.Reitz, +# Development of a reduced n-dodecane-PAH mechanism. and its application for n-dodecane soot +# predictions., Fuel 136 (2014) 25–36] + +# R-K constants are calculated according to their critical temperature (Tc) and pressure (Pc): +# +# a = 0.4275*(R^2)*(Tc^2.5)/(Pc) +# +# and +# +# b = 0.08664*R*Tc/Pc +# +# where R is the gas constant. +# +# For stable species, the critical properties are readily available. For radicals and other +# short-lived intermediates, the Joback method is used to estimate critical properties. See Joback +# and Reid, "Estimation of pur-component properties from group-contributions," Chem. Eng. Comm. 57 +# (1987) 233-243, for details of the method. + +# There is a slight discontinuity in the thermo for three species at the mid-point temperatrue. We +# are aware and okay, so we will suppress the warning statement (note: use this feature at your own +# risk, in other codes!) +ct.suppress_thermo_warnings() + + +"""Real gas IDT calculation""" +# Load the real gas mechanism: +real_gas = ct.Solution('nDodecane_Reitz.cti','nDodecane_RK') + +# Set the state of the gas object: +real_gas.TP = reactorTemperature, reactorPressure + +# Define the fuel, oxidizer and set the stoichiometry: +real_gas.set_equivalence_ratio(phi=1.0, fuel='c12h26', + oxidizer={'o2':1.0, 'n2':3.76}) + +# Create a reactor object and add it to a reactor network +# In this example, this will be the only reactor in the network +r = ct.Reactor(contents=real_gas) +reactorNetwork = ct.ReactorNet([r]) + +# now compile a list of all variables for which we will store data +stateVariableNames = [r.component_name(item) for item in range(r.n_vars)] + +# Use the above list to create a DataFrame +timeHistory_RG = pd.DataFrame(columns=stateVariableNames) +#Tic +t0 = time.time() + +# This is a starting estimate. If you do not get an ignition within this time, increase it +estimatedIgnitionDelayTime = 0.005 +t = 0 + +counter = 1; +while(t < estimatedIgnitionDelayTime): + t = reactorNetwork.step() + if (counter%20 == 0): + # We will save only every 20th value. Otherwise, this takes too long + # Note that the species concentrations are mass fractions + timeHistory_RG.loc[t] = reactorNetwork.get_state() + counter+=1 + +# We will use the 'oh' species to compute the ignition delay +tau_RG = ignitionDelay(timeHistory_RG, 'oh') + +#Toc +t1 = time.time() +print('Computed Real Gas Ignition Delay: {:.3e} seconds. Took {:3.2f}s to compute'.format(tau_RG, t1-t0)) + + +"""Ideal gas IDT calculation""" +# Create the ideal gas object: +ideal_gas = ct.Solution('nDodecane_Reitz.cti','nDodecane_IG') + +# Set the state of the gas object: +ideal_gas.TP = reactorTemperature, reactorPressure + +# Define the fuel, oxidizer and set the stoichiometry: +ideal_gas.set_equivalence_ratio(phi=1.0, fuel='c12h26', + oxidizer={'o2':1.0, 'n2':3.76}) + +r = ct.Reactor(contents=ideal_gas) +reactorNetwork = ct.ReactorNet([r]) + +# now compile a list of all variables for which we will store data +stateVariableNames = [r.component_name(item) for item in range(r.n_vars)] + +# Use the above list to create a DataFrame +timeHistory_IG = pd.DataFrame(columns=stateVariableNames) + +#Tic +t0 = time.time() + +t = 0 + +counter = 1; +while(t < estimatedIgnitionDelayTime): + t = reactorNetwork.step() + if (counter%20 == 0): + # We will save only every 20th value. Otherwise, this takes too long + # Note that the species concentrations are mass fractions + timeHistory_IG.loc[t] = reactorNetwork.get_state() + counter+=1 + +# We will use the 'oh' species to compute the ignition delay +tau_IG = ignitionDelay(timeHistory_IG, 'oh') + +#Toc +t1 = time.time() + +print('Computed Ideal Gas Ignition Delay: {:.3e} seconds. Took {:3.2f}s to compute'.format(tau_IG, t1-t0)) +print('Ideal gas error: {:2.2f} %'.format(100*(tau_IG-tau_RG)/tau_RG)) + +# If you want to save all the data - molefractions, temperature, pressure, etc +# uncomment the next line +# timeHistory.to_csv("time_history.csv") + +# Plot the result + +plt.rcParams['axes.labelsize'] = 16 +plt.rcParams['xtick.labelsize'] = 12 +plt.rcParams['ytick.labelsize'] = 12 +plt.rcParams['figure.autolayout'] = True + +# Figure illustrating the definition of ignition delay time (IDT). + +plt.figure() +plt.plot(timeHistory_RG.index, timeHistory_RG['oh'],'-o',color='b',markersize=4) +plt.plot(timeHistory_IG.index, timeHistory_IG['oh'],'-o',color='r',markersize=4) +plt.xlabel('Time (s)',fontname='Times New Roman') +plt.ylabel('$\mathdefault{OH\, mass\, fraction,}\, \mathdefault{y_{OH}}$', + fontname='Times New Roman') + +# Figure formatting: +plt.xlim([0,0.00055]) +ax = plt.gca() +font = plt.matplotlib.font_manager.FontProperties(family='Times New Roman',size=14) +ax.annotate("",xy=(tau_RG,0.005), xytext=(0,0.005), + arrowprops=dict(arrowstyle="<|-|>",color='r',linewidth=2.0), + fontsize=14,) +plt.annotate('Ignition Delay Time (IDT)', xy=(0,0), xytext=(0.00008, 0.00525), + family='Times New Roman',fontsize=16); + +for tick in ax.xaxis.get_major_ticks(): + tick.label1.set_fontsize(12) + tick.label1.set_fontname('Times New Roman') +for tick in ax.yaxis.get_major_ticks(): + tick.label1.set_fontsize(12) + tick.label1.set_fontname('Times New Roman') + +plt.legend(['Real Gas','Ideal Gas'],prop=font,frameon=0) + +# If you want to save the plot, uncomment this line (and edit as you see fit): +#plt.savefig('IDT_nDodecane_1000K_40atm.pdf',dpi=350,format='pdf') + + +"""Demonstration of NTC behavior""" +# Let us use the reactor model to demonstrate the impacts of non-ideal behavior on IDTs in the +# Negative Temperature Coefficient (NTC) region, where observed IDTs, counter to intuition, increase +# with increasing temperature. + +# Make a list of all the temperatures at which we would like to run simulations: +T = [1250, 1225, 1200, 1150, 1100, 1075, 1050, 1025, 1012.5, 1000, 987.5, 975, 962.5, 950, + 937.5, 925, 912.5, 900, 875, 850, 825, 800] + +# If we desire, we can define different IDT starting guesses for each temperature: +estimatedIgnitionDelayTimes = np.ones(len(T)) +# But we won't, at least in this example :) +estimatedIgnitionDelayTimes[:] = 0.005 + +# Now create a dataFrame for the real gas results: +ignitionDelays_RG = pd.DataFrame(data={'T':T}) +ignitionDelays_RG['ignDelay'] = np.nan + + +# Now, we simply run the code above for each temperature. +"""Real Gas""" +for i, temperature in enumerate(T): + # Setup the gas and reactor + reactorTemperature = temperature + real_gas.TP = reactorTemperature, reactorPressure + real_gas.set_equivalence_ratio(phi=1.0, fuel='c12h26', + oxidizer={'o2':1.0, 'n2':3.76}) + r = ct.Reactor(contents=real_gas) + reactorNetwork = ct.ReactorNet([r]) + + # Create and empty data frame + timeHistory = pd.DataFrame(columns=timeHistory_RG.columns) + + t0 = time.time() + + t = 0 + counter = 0 + while t < estimatedIgnitionDelayTimes[i]: + t = reactorNetwork.step() + if not counter % 20: + timeHistory.loc[t] = r.get_state() + counter += 1 + + tau = ignitionDelay(timeHistory, 'oh') + t1 = time.time() + + print('Computed Real Gas Ignition Delay: {:.3e} seconds for T={}K. Took {:3.2f}s to compute'.format(tau, temperature, t1-t0)) + + ignitionDelays_RG.set_value(index=i, col='ignDelay', value=tau) + + + +"""Repeat for Ideal Gas""" +# Create a dataFrame for the ideal gas results: +ignitionDelays_IG = pd.DataFrame(data={'T':T}) +ignitionDelays_IG['ignDelay'] = np.nan + +for i, temperature in enumerate(T): + # Setup the gas and reactor + reactorTemperature = temperature + ideal_gas.TP = reactorTemperature, reactorPressure + ideal_gas.set_equivalence_ratio(phi=1.0, fuel='c12h26', + oxidizer={'o2':1.0, 'n2':3.76}) + r = ct.Reactor(contents=ideal_gas) + reactorNetwork = ct.ReactorNet([r]) + + # Create and empty data frame + timeHistory = pd.DataFrame(columns=timeHistory_IG.columns) + + t0 = time.time() + + t = 0 + counter = 0 + while t < estimatedIgnitionDelayTimes[i]: + t = reactorNetwork.step() + if not counter % 20: + timeHistory.loc[t] = r.get_state() + counter += 1 + + tau = ignitionDelay(timeHistory, 'oh') + t1 = time.time() + + print('Computed Ideal Gas Ignition Delay: {:.3e} seconds for T={}K. Took {:3.2f}s to compute'.format(tau, temperature, t1-t0)) + + ignitionDelays_IG.set_value(index=i, col='ignDelay', value=tau) + + +# Figure: ignition delay ($\tau$) vs. the inverse of temperature ($\frac{1000}{T}$). +fig = plt.figure() +ax = fig.add_subplot(111) +ax.plot(1000/ignitionDelays_RG['T'], 1e6*ignitionDelays_RG['ignDelay'],'-', + linewidth=2.0,color='b') +ax.plot(1000/ignitionDelays_IG['T'], 1e6*ignitionDelays_IG['ignDelay'],'-.', + linewidth=2.0,color='r') +ax.set_ylabel(r'$\mathdefault{Ignition\, Delay\, (\mu s)}$',fontname='Times New Roman', + fontsize=16) +ax.set_xlabel(r'$\mathdefault{1000/T\, (K^{-1})}$',fontname='Times New Roman', fontsize=16) + +ax.set_xlim([0.8,1.2]) + +# Add a second axis on top to plot the temperature for better readability +ax2 = ax.twiny() +ticks = ax.get_xticks() +ax2.set_xticks(ticks) +ax2.set_xticklabels((1000/ticks).round(1)) +ax2.set_xlim(ax.get_xlim()) +ax2.set_xlabel('Temperature (K)',fontname='Times New Roman',fontsize=16); + +ticks_font = font_manager.FontProperties(family='Times New Roman', style='normal', + size=12, weight='normal', + stretch='normal') +for label in ax.get_yticklabels(): + label.set_fontproperties(ticks_font) +for label in ax.get_xticklabels(): + label.set_fontproperties(ticks_font) +for label in ax2.get_xticklabels(): + label.set_fontproperties(ticks_font) + +ax.legend(['Real Gas','Ideal Gas'],prop=font,frameon=0,loc=2) + +# If you want to save the plot, uncomment this line (and edit as you see fit): +#plt.savefig('NTC_nDodecane_40atm.pdf',dpi=350,format='pdf') + +# Show the plots. +plt.show() + + + +