From 3b2706398f5c4094bfc61abf71aec2c3090b3516 Mon Sep 17 00:00:00 2001 From: Travis Sikes <50559900+tsikes@users.noreply.github.com> Date: Wed, 20 May 2020 19:00:45 -0500 Subject: [PATCH 1/7] Update README.rst Moved image assets and added a GUI screenshot --- README.rst | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/README.rst b/README.rst index 9f3ef0e..805d39b 100644 --- a/README.rst +++ b/README.rst @@ -9,6 +9,8 @@ Frhodo is an open-source, GUI-based Python application to simulate experimental data and optimize chemical kinetics mechanisms using `Cantera `_ as its chemistry solver. +|Screenshot| + Features include: * Easing user workload through an intuitive and extensive GUI @@ -37,9 +39,13 @@ Further installation instructions and documentation can be found in the provided Frhodo uses an Anaconda environment and has been tested on Windows, macOS, and Linux. -.. |Frhodo| image:: https://github.com/Argonne-National-Laboratory/Frhodo/blob/master/Doc/Logo.png +.. |Frhodo| image:: https://github.com/Argonne-National-Laboratory/Frhodo/blob/assets/Logo.png :target: https://github.com/Argonne-National-Laboratory/Frhodo/ :alt: Frhodo logo :width: 325 :align: middle +.. |Screenshot| image:: https://github.com/Argonne-National-Laboratory/Frhodo/blob/assets/Frhodo_screenshot.png + :alt: Frhodo Screenshot + :width: 800 + :align: middle From 8ca0ed2b0be66d410ce675a0cf45b1f131d6715d Mon Sep 17 00:00:00 2001 From: Travis Sikes <50559900+tsikes@users.noreply.github.com> Date: Wed, 20 May 2020 20:41:33 -0500 Subject: [PATCH 2/7] Update README.rst --- README.rst | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/README.rst b/README.rst index 805d39b..d2398b2 100644 --- a/README.rst +++ b/README.rst @@ -45,7 +45,8 @@ environment and has been tested on Windows, macOS, and Linux. :width: 325 :align: middle -.. |Screenshot| image:: https://github.com/Argonne-National-Laboratory/Frhodo/blob/assets/Frhodo_screenshot.png +.. |Screenshot| image:: https://github.com/Argonne-National-Laboratory/Frhodo/blob/assets/Frhodo_screenshot_preview.png + :target: https://github.com/Argonne-National-Laboratory/Frhodo/blob/assets/Frhodo_screenshot.png :alt: Frhodo Screenshot :width: 800 :align: middle From 7dfc8fff28cd2c06011cd65fcd2858190e2a37cc Mon Sep 17 00:00:00 2001 From: tsikes <50559900+tsikes@users.noreply.github.com> Date: Wed, 20 May 2020 20:55:44 -0500 Subject: [PATCH 3/7] Moved to Assets Branch --- Doc/Logo.png | Bin 156041 -> 0 bytes Doc/Logo_large.png | Bin 130561 -> 0 bytes 2 files changed, 0 insertions(+), 0 deletions(-) delete mode 100644 Doc/Logo.png delete mode 100644 Doc/Logo_large.png diff --git a/Doc/Logo.png b/Doc/Logo.png deleted file mode 100644 index 96d2f0f4523e84b98f45bc75c0a8fb792daed018..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 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| 0 Example/FirstTimeUse.docx | Bin 0 -> 21136 bytes .../Input_Readme.pdf | Bin Example/Mechanism/Cycloheptane - Opt 1.mech | 474 ++++++++++++++++++ Example/Mechanism/Cycloheptane - Opt 2.mech | 474 ++++++++++++++++++ .../Mechanism/Cycloheptane.mech | 0 .../Mechanism/Cycloheptane.therm | 0 Example/Simulation/README.txt | 1 + 10 files changed, 949 insertions(+) rename {Example Input Files => Example/Experiment}/Shock1.exp (100%) rename {Example Input Files => Example/Experiment}/Shock1.rho (100%) rename {Example Input Files => Example/Experiment}/Shock1raw1.sig (100%) create mode 100644 Example/FirstTimeUse.docx rename {Example Input Files => Example}/Input_Readme.pdf (100%) create mode 100644 Example/Mechanism/Cycloheptane - Opt 1.mech create mode 100644 Example/Mechanism/Cycloheptane - Opt 2.mech rename {Example Input Files => Example}/Mechanism/Cycloheptane.mech (100%) rename {Example Input Files => Example}/Mechanism/Cycloheptane.therm (100%) create mode 100644 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zBdcfm_xFFfEbMvkZT9kR=3fieL{7cz87h{sBzMZqwWp5%dJSBb)uQ2}yv1~fR=>ol z=zl+jbM}WRM1Rd@F)nXET+!~}o#e_1}y#H{Rqn^=}~>$=eP zntcj&JqgNX5VOYOtz*_Im^4^`>!nJ_WxMEdpX!3mO#@pCSFb$Q%#Ifd7;e=GOJ z&rzG3qq^5EOJ>HLdltHnF_LTBktAnj*>)qL z0{`$2RIY=eC&|KQnzkx3WWr^bF*93&AS zNGwOk1$d(xfOy6uZ2a|j=o?G zq1{0fsvTwd8oGY;#V-i`Cb}@|;Y(rAHKUKbA~b)of@($^hebC5eLxXmLc9&s1lZ6I z^6( ATcT ver. 1.122, DHf298 = -83.91 0.14 kJ/mol - fit JAN17 +C2H6 ethaneATcT3E C 2H 6 G 200.000 6000.000 1000.00 1 + 3.97869303e+00 1.54586738e-02-5.37526584e-06 8.59586664e-10-5.11297726e-14 2 +-1.24445501e+04-6.27169623e-01 4.14633324e+00-4.42384448e-03 5.70675847e-05 3 +-6.76419283e-08 2.57224127e-11-1.15145444e+04 3.26635850e+00 4 +! +! CH3CH2 ATcT ver. 1.122, DHf298 = 119.86 0.28 kJ/mol - fit JAN17 +C2H5 ethylradicATcT3E C 2H 5 G 200.000 6000.000 1000.00 1 + 4.41716986e+00 1.22704143e-02-4.34557774e-06 6.94962736e-10-4.13530760e-14 2 + 1.21467900e+04-3.87435311e-01 4.11105107e+00-2.63843875e-03 4.60475495e-05 3 +-5.64273193e-08 2.19027735e-11 1.30013714e+04 4.99417675e+00 4 +! +! C2H4 ATcT ver. 1.122, DHf298 = 52.45 0.13 kJ/mol - fit JAN17 +C2H4 ethyleneATcT3E C 2H 4 G 200.000 6000.000 1000.00 1 + 4.14446010e+00 1.02648277e-02-3.61246996e-06 5.74008727e-10-3.39295896e-14 2 + 4.19059383e+03-1.14778318e+00 3.65150713e+00-5.35067462e-03 5.16486118e-05 3 +-6.36868930e-08 2.50743457e-11 5.11450775e+03 5.38560851e+00 4 +! +! C2H3 ATcT ver. 1.122, DHf298 = 296.91 0.33 kJ/mol - fit JAN17 +C2H3 vinylradiATcT3E C 2H 3 G 200.000 6000.000 1000.00 1 + 4.37211201e+00 7.46869010e-03-2.64715570e-06 4.22753257e-10-2.44958401e-14 2 + 3.38051964e+04 4.28771726e-01 3.12502174e+00 2.35136801e-03 2.36803425e-05 3 +-3.35092391e-08 1.39444106e-11 3.45243318e+04 8.81537658e+00 4 +! +! HCCH ATcT ver. 1.122, DHf298 = 228.27 0.13 kJ/mol - fit JAN17 +C2H2 acetyleneATcT3E C 2H 2 G 200.000 6000.000 1000.00 1 + 4.66165760e+00 4.88861739e-03-1.61257351e-06 2.48284097e-10-1.39736824e-14 2 + 2.57695270e+04-4.01062351e+00 6.26263508e-01 2.47263532e-02-3.89555894e-05 3 + 3.16484975e-08-9.87351295e-12 2.64555796e+04 1.46968104e+01 4 +! +! CH4 ATcT ver. 1.122, DHf298 = -74.519 0.057 kJ/mol - fit JAN17 +CH4 ATcT3E C 1H 4 G 200.000 6000.000 1000.00 1 + 1.68377091e+00 1.00130251e-02-3.31267639e-06 5.30233546e-10-3.13372430e-14 2 +-1.00187792e+04 9.71477402e+00 5.00701913e+00-1.26484158e-02 4.66821073e-05 3 +-4.59210565e-08 1.57633618e-11-1.02223522e+04-4.04227377e+00 4 +! +! CH3 ATcT ver. 1.122, DHf298 = 146.374 0.080 kJ/mol - fit JAN17 +CH3 ATcT3E C 1H 3 G 200.000 6000.000 1000.00 1 + 2.92198336e+00 5.37478625e-03-1.99748367e-06 2.97584806e-10-1.71860088e-14 2 + 1.65446753e+04 5.25396822e+00 3.61264389e+00 3.09209041e-03 9.25474611e-07 3 +-1.65776770e-09 6.07243533e-13 1.63849955e+04 1.79994780e+00 4 +! +! CH2 ATcT ver. 1.122, DHf298 = 391.52 0.12 kJ/mol - fit JAN17 +CH2(T) ATcT3E C 1H 2 G 200.000 6000.000 1000.00 1 + 2.81412990e+00 3.79513443e-03-7.38424949e-07 7.19948955e-11-2.63188525e-15 2 + 4.61859709e+04 6.52945537e+00 3.74842895e+00 1.07655977e-03 3.62462012e-06 3 +-4.46165519e-09 1.95224874e-12 4.58990472e+04 1.63509483e+00 4 +! +! CH2 ATcT ver. 1.122, DHf298 = 429.03 0.13 kJ/mol - fit JAN17 +CH2(S) ATcT3E C 1H 2 G 200.000 6000.000 1000.00 1 + 2.86931299e+00 3.39756979e-03-1.00599964e-06 1.50562822e-10-8.61237607e-15 2 + 5.06285244e+04 5.53163503e+00 4.18489675e+00-2.16396813e-03 7.68523621e-06 3 +-5.98243427e-09 1.67910304e-12 5.03923371e+04-7.17772105e-01 4 +! +! H2 ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 +H2 REFELEMENTATcT3E H 2 G 200.000 6000.000 1000.00 1 + 2.90207649e+00 8.68992581e-04-1.65864430e-07 1.90851899e-11-9.31121789e-16 2 +-7.97948726e+02-8.45591320e-01 2.37694204e+00 7.73916922e-03-1.88735073e-05 3 + 1.95517114e-08-7.17095663e-12-9.21173081e+02 5.47184736e-01 4 +! +! H ATcT ver. 1.122, DHf298 = 217.998 0.000 kJ/mol - fit JAN17 +H ATcT3E H 1 G 200.000 6000.000 1000.00 1 + 2.49985211e+00 2.34582548e-07-1.16171641e-10 2.25708298e-14-1.52992005e-18 2 + 2.54738024e+04-4.45864645e-01 2.49975925e+00 6.73824499e-07 1.11807261e-09 3 +-3.70192126e-12 2.14233822e-15 2.54737665e+04-4.45574009e-01 4 +! +Kr REFELEMENTg8/97 Kr 1 G 200.000 6000.000 1000.00 1 + 2.50001436e+00-2.78190281e-08 1.74071629e-11-4.31400304e-15 3.66743374e-19 2 +-7.45380247e+02 5.49087778e+00 2.50000000e+00 0.00000000e+00 0.00000000e+00 3 + 0.00000000e+00 0.00000000e+00-7.45375000e+02 5.49095651e+00 4 +! +! Ar ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 +Ar REFELEMENTATcT3E Ar 1 G 200.000 6000.000 1000.00 1 + 2.49989176e+00 1.56134837e-07-7.76108557e-11 1.52928085e-14-1.05304493e-18 2 +-7.45328403e+02 4.38029835e+00 2.49988611e+00 2.13037960e-07 8.97320772e-10 3 +-2.31395752e-12 1.30201393e-15-7.45354481e+02 4.38024367e+00 4 +END + + +REACTIONS CAL/MOLE MOLES +! =============================================================================================================================================================================================== +! Reaction A [mol-cm-s-K] N Ea [cal/mol] Author Reference/DOI Comment +! =============================================================================================================================================================================================== +! ------------------------ +! cycloheptane/1-heptene +! ------------------------ +cC7H14 <=> 1C7H14 1.2933434E+119 -2.9793838E+001 1.4301845E+005 ! PW This study HPL (fit from VARIFLEX Oct 2019, 1400 - 2000 K) + PLOG / 1.0000000E-002 1.2933434E+119 -2.9793838E+001 1.4301845E+005 / + PLOG / 3.9473684E-002 2.3046580E+115 -2.8523683E+001 1.4299371E+005 / + PLOG / 7.8947368E-002 4.1558465E+112 -2.7649086E+001 1.4233427E+005 / + PLOG / 1.5789474E-001 2.0492785E+109 -2.6619952E+001 1.4124324E+005 / + PLOG / 3.1578947E-001 3.1939073E+105 -2.5454765E+001 1.3976032E+005 / + PLOG / 1.0000000E+000 1.1941595E+098 -2.3220165E+001 1.3640370E+005 / + PLOG / 1.0000000E+001 8.0228785E+079 -1.7863459E+001 1.2683918E+005 / + PLOG / 1.0000000E+002 3.2793985E+059 -1.1950079E+001 1.1490697E+005 / +1C7H14 <=> nC4H9 + C3H5 5.9102033E+093 -2.3195966E+001 1.0619024E+005 ! PW This study HPL (fit from VARIFLEX Oct 2019, 1200 - 1600 K) + PLOG / 1.0000000E-002 5.9102033E+093 -2.3195966E+001 1.0619024E+005 / + PLOG / 3.9473684E-002 8.4400304E+095 -2.3571814E+001 1.1012068E+005 / + PLOG / 7.8947368E-002 3.0191917E+096 -2.3612696E+001 1.1176636E+005 / + PLOG / 1.5789474E-001 3.9663795E+096 -2.3532721E+001 1.1312766E+005 / + PLOG / 3.1578947E-001 1.7474947E+096 -2.3322121E+001 1.1414871E+005 / + PLOG / 1.0000000E+000 1.9227164E+094 -2.2594445E+001 1.1486269E+005 / + PLOG / 1.0000000E+001 2.4396523E+085 -1.9776850E+001 1.1250511E+005 / + PLOG / 1.0000000E+002 2.5323568E+070 -1.5316459E+001 1.0514387E+005 / +cC7H14 + H <=> cC7H13 + H2 2.8481818E+009 2.3766487E+000 2.3874544E+004 ! Kiefer 10.1021/jp905891q (H + cC6H12)*7/6 +1C7H14 + H <=> nC4H7 + C3H6 + H2 5.0120000E+015 -5.0000000E-003 1.2900000E+004 ! Kiefer 10.1021/jp905891q combined H + 1C6H12 +cC7H13 <=> cC7H12 + H 3.0600000E+008 8.2100000E-001 3.4104300E+004 ! Manion 10.1016/j.proci.2010.06.109 (cC5H9 = cC5H8 + H)*1.4E-5 for HPL +cC7H13 <=> C3H5 + 2 C2H4 1.2080000E+011 4.1000000E-001 3.4837600E+004 ! Manion 10.1016/j.proci.2010.06.109 combined k(cC5H9 = C5H9 = C3H5 + C2H4) +cC7H12 <=> C5H8 + C2H4 4.5480000E+101 -2.5300000E+001 1.1550000E+005 ! Kiefer 10.1021/jp905891q (cC6H10 = C2H4 + C4H6)/4 +! ------------------------ +! n-butyl +! ------------------------ +nC4H9 <=> C2H5 + C2H4 1.2270000E+024 -4.0300000E+000 2.8806500E+004 ! Knyazev 10.1021/jp952229k 240 Torr + PLOG / 3.9473684E-002 1.2270000E+024 -4.0300000E+000 2.8806500E+004 / + PLOG / 7.8947368E-002 2.4550000E+024 -4.0300000E+000 2.8806513E+004 / + PLOG / 1.5789474E-001 3.1620000E+031 -6.0800000E+000 3.2573000E+004 / + PLOG / 3.1578947E-001 5.4450265E+031 -6.0500000E+000 3.3396955E+004 / +! 30 Torr = (60 Torr)*0.5 +! 60 Torr +! 120 Torr +! 240 Torr +2 nC4H9 <=> C8H18 1.8640000E+015 -1.0000000E+000 7.8700000E+001 ! Sivaramakrishnan Private communication HPL (> 60 Torr, 750 < T < 1250 K) + PLOG / 3.9473684E-002 1.8640000E+015 -1.0000000E+000 7.8700000E+001 / + PLOG / 7.8947368E-002 4.9700000E+015 -1.0000000E+000 7.8700000E+001 / +! 30 Torr = HPL*0.5 +! 60 Torr = HPL +2 nC4H9 <=> nC4H10 + 1C4H8 2.6096000E+014 -1.0000000E+000 7.8700000E+001 ! Sivaramakrishnan Private communication HPL = (nC4H9 + nC4H9 = C8H18)*0.14 (branching ratio from Gibian 10.1021/cr60285a002) + PLOG / 3.9473684E-002 2.6096000E+014 -1.0000000E+000 7.8700000E+001 / + PLOG / 7.8947368E-002 6.9580000E+014 -1.0000000E+000 7.8700000E+001 / +! 30 Torr = (nC4H9 + nC4H9 = C8H18)*0.14 (branching ratio from Gibian 10.1021/cr60285a002) +! 60 Torr = HPL +nC4H9 + H <=> 1C4H8 + H2 1.8070000E+012 0.0000000E+000 0.0000000E+000 ! Tsang 10.1063/1.555806 (nC3H7 + H = C3H6 + H2)*2/3 +nC4H9 + C2H5 <=> C6H14 6.1090000E+014 -7.0000000E-001 -3.0000000E+000 ! Klippenstein 10.1039/B515914H (ethyl+ethyl)*0.7 +nC4H9 + C2H5 <=> 1C4H8 + C2H6 4.8872000E+013 -7.0000000E-001 -3.0000000E+000 ! Gibian 10.1021/cr60285a002 (nC4H9 + C2H5 = C6H14)*0.08 +nC4H9 + C2H5 <=> nC4H10 + C2H4 3.6654000E+013 -7.0000000E-001 -3.0000000E+000 ! Gibian 10.1021/cr60285a002 (nC4H9 + C2H5 = C6H14)*0.06 +! 1-buten-4-yl +nC4H7 <=> C4H6 + H 1.2705741E+024 -4.7520000E+000 2.3777000E+004 ! Kiefer 10.1021/jp905891q 200 Torr + PLOG / 3.2894737E-002 1.2705741E+024 -4.7520000E+000 2.3777000E+004 / + PLOG / 6.5789474E-002 1.3772095E+026 -5.2210000E+000 2.5729000E+004 / + PLOG / 1.3157895E-001 1.7498467E+028 -5.7090000E+000 2.7764000E+004 / + PLOG / 1.9736842E-001 3.1550046E+029 -6.0030000E+000 2.8985000E+004 / + PLOG / 2.6315789E-001 2.6915348E+030 -6.2220000E+000 2.9890000E+004 / +! 25 Torr +! 50 Torr +! 100 Torr +! 150 Torr +! 200 Torr +nC4H7 <=> C2H4 + C2H3 2.3173946E+024 -4.8020000E+000 2.5054000E+004 ! Kiefer 10.1021/jp905891q 200 Torr + PLOG / 3.2894737E-002 2.3173946E+024 -4.8020000E+000 2.5054000E+004 / + PLOG / 6.5789474E-002 1.3520726E+026 -5.1950000E+000 2.6785000E+004 / + PLOG / 1.3157895E-001 8.4139514E+027 -5.5950000E+000 2.8575000E+004 / + PLOG / 1.9736842E-001 9.9540542E+028 -5.8360000E+000 2.9653000E+004 / + PLOG / 2.6315789E-001 5.9020108E+029 -6.0110000E+000 3.0433000E+004 / +! 25 Torr +! 50 Torr +! 100 Torr +! 150 Torr +! 200 Torr +! ------------------------ +! allyl +! ------------------------ +2 C3H5 <=> C6H10 7.0630000E+090 -2.3190000E+001 3.9215500E+004 ! Tranter 10.1021/jp402484v +2 C3H5 <=> C3H6 + aC3H4 4.4570000E+089 -2.3190000E+001 3.9215500E+004 ! Tranter 10.1021/jp402484v +C3H5 <=> aC3H4 + H 1.7619760E+058 -1.3715000E+001 7.6013000E+004 ! Kiefer 10.1021/jp905891q 200 Torr + PLOG / 3.2894737E-002 1.7619760E+058 -1.3715000E+001 7.6013000E+004 / + PLOG / 6.5789474E-002 2.5292980E+058 -1.3661000E+001 7.6765000E+004 / + PLOG / 1.3157895E-001 4.3351088E+058 -1.3628000E+001 7.7634000E+004 / + PLOG / 1.9736842E-001 8.0723503E+058 -1.3645000E+001 7.8292000E+004 / + PLOG / 2.6315789E-001 1.4859356E+059 -1.3677000E+001 7.8833000E+004 / +! 25 Torr +! 50 Torr +! 100 Torr +! 150 Torr +! 200 Torr +C3H5 + H <=> aC3H4 + H2 4.1380000E+004 2.7430000E+000 3.5910000E+003 ! Klippenstein 10.1016/j.proci.2014.05.097 +! 1E-2 bar +! 1E-1 bar +! 1E+0 bar +! 1E+1 bar +! 1E+2 bar +! 1E+3 bar = HPL +C3H5 + H <=> C3H6 2.0000000E+064 -1.5020000E+001 2.3890000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 HPL + PLOG / 9.8692327E-003 2.0000000E+064 -1.5020000E+001 2.3890000E+004 / + PLOG / 9.8692327E-002 1.4000000E+061 -1.3840000E+001 2.4846000E+004 / + PLOG / 9.8692327E-001 1.0000000E+058 -1.2700000E+001 2.5947000E+004 / + PLOG / 9.8692327E+000 1.6800000E+053 -1.1130000E+001 2.5910000E+004 / + PLOG / 9.8692327E+001 6.8900000E+044 -8.6200000E+000 2.2842000E+004 / + PLOG / 9.8692327E+002 1.5400000E+015 -3.1000000E-001 4.3500000E+002 / + DUPLICATE +! 1E-2 bar +! 1E-1 bar +! 1E+0 bar +! 1E+1 bar +! 1E+2 bar +! 1E+3 bar = HPL +C3H5 + H <=> C3H6 1.8500000E+040 -8.5900000E+000 6.4660000E+003 ! Klippenstein 10.1016/j.proci.2014.05.097 HPL + PLOG / 9.8692327E-003 1.8500000E+040 -8.5900000E+000 6.4660000E+003 / + PLOG / 9.8692327E-002 3.3700000E+034 -6.6400000E+000 5.1930000E+003 / + PLOG / 9.8692327E-001 9.0600000E+029 -5.1000000E+000 4.1720000E+003 / + PLOG / 9.8692327E+000 4.7800000E+025 -3.6800000E+000 3.1430000E+003 / + PLOG / 9.8692327E+001 1.1000000E+021 -2.1600000E+000 1.9170000E+003 / + PLOG / 9.8692327E+002 7.1300000E+011 6.5000000E-001 -6.1000000E+002 / + DUPLICATE +! 1E-2 bar +! 1E-1 bar +! 1E+0 bar +! 1E+1 bar +! 1E+2 bar +C3H5 + H <=> C2H3 + CH3 2.8000000E+036 -6.2100000E+000 2.2598000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 100 bar + PLOG / 9.8692327E-003 2.8000000E+036 -6.2100000E+000 2.2598000E+004 / + PLOG / 9.8692327E-002 3.7800000E+038 -6.6500000E+000 2.6214000E+004 / + PLOG / 9.8692327E-001 6.6800000E+037 -6.2600000E+000 2.9403000E+004 / + PLOG / 9.8692327E+000 4.6600000E+042 -7.4500000E+000 3.8323000E+004 / + PLOG / 9.8692327E+001 4.5700000E+038 -6.2100000E+000 4.0659000E+004 / + DUPLICATE +! 1E-2 bar +! 1E-1 bar +! 1E+0 bar +! 1E+1 bar +! 1E+2 bar +C3H5 + H <=> C2H3 + CH3 6.2900000E+022 -2.1700000E+000 1.5669000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 100 bar + PLOG / 9.8692327E-003 6.2900000E+022 -2.1700000E+000 1.5669000E+004 / + PLOG / 9.8692327E-002 3.7900000E+020 -1.5400000E+000 1.5995000E+004 / + PLOG / 9.8692327E-001 1.6200000E+018 -9.6000000E-001 1.6085000E+004 / + PLOG / 9.8692327E+000 3.0400000E+021 -1.8600000E+000 1.9953000E+004 / + PLOG / 9.8692327E+001 1.4200000E+011 1.0600000E+000 1.6510000E+004 / + DUPLICATE +! 1E-2 bar +! 1E-1 bar +! 1E+0 bar +! 1E+1 bar +! 1E+2 bar +! propyne/allene +aC3H4 <=> pC3H4 6.0255959E+053 -1.2180000E+001 8.4276000E+004 ! Miller 10.1021/jp0221082 10 atm + PLOG / 3.9473684E-002 6.0255959E+053 -1.2180000E+001 8.4276000E+004 / + PLOG / 1.0000000E+000 7.7624712E+039 -7.8000000E+000 7.8446000E+004 / + PLOG / 1.0000000E+001 4.7863009E+048 -1.0000000E+001 8.8685000E+004 / +! 30 Torr +! 1 atm +! 10 atm +aC3H4 <=> C3H3 + H 5.0120000E+040 -7.9700000E+000 1.0039950E+005 ! Kiefer 10.1021/jp963314a +pC3H4 <=> C3H3 + H 5.0120000E+040 -7.7100000E+000 1.0169910E+005 ! Kiefer 10.1021/jp963314a +pC3H4 + H <=> C2H2 + CH3 1.3180000E+005 2.5000000E+000 9.9960000E+002 ! Kawano 10.1002/kin.550210805 +aC3H4 + H <=> C3H3 + H2 5.0120000E+006 2.0000000E+000 5.9994000E+003 ! Kiefer 10.1021/jp963314a estimate +pC3H4 + H <=> C3H3 + H2 1.9950000E+014 0.0000000E+000 1.4999400E+004 ! Kiefer 10.1021/jp963314a estimate +! propene +C3H6 + H <=> iC3H7 1.2880000E+013 0.0000000E+000 1.5600000E+003 ! Tsang 10.1021/ie00001a001 +C3H6 + H <=> nC3H7 1.2880000E+013 0.0000000E+000 3.3007000E+003 ! Tsang 10.1021/ie00001a001 +C3H6 + H <=> C3H5 + H2 1.6980000E+005 2.5000000E+000 2.4999000E+003 ! Tsang 10.1021/ie00001a001 +nC3H7 <=> iC3H7 3.5480000E+010 8.8000000E-001 3.7299800E+004 ! Tsang 10.1021/ie00001a001 +nC3H7 <=> C2H4 + CH3 1.2020000E+013 0.0000000E+000 3.0199500E+004 ! Tsang 10.1021/ie00001a001 +2 C3H3 <=> C6H6 1.9630000E+065 -1.5300000E+001 3.5149700E+004 ! Tranter 10.1016/j.proci.2010.05.030 +! ------------------------ +! methyl +! ------------------------ +C2H6 (+M) <=> 2 CH3 (+M) 8.0300000E+028 -3.5200000E+000 9.5346000E+004 ! Tranter 10.1021/jp903716f + LOW / 2.8000000E+072 -1.5100000E+001 1.0774500E+005 / + TROE / 5.5700000E-001 2.9300000E+002 6.3700000E+002 3.6000000E+003 / + C2H2/ 1.000/ C2H4/ 1.000/ CH4/ 1.000/ H2/ 1.000/ +C2H6 + H <=> C2H5 + H2 5.4950000E+002 3.5000000E+000 5.1667000E+003 ! Tsang 10.1063/1.555759 +C2H6 + CH3 <=> C2H5 + CH4 5.4830000E-001 4.0000000E+000 8.2866000E+003 ! Kiefer 10.1016/j.proci.2004.08.215 +2 C2H5 <=> C2H6 + C2H4 1.4220000E+014 -7.0000000E-001 3.0000000E+000 ! Shafir 10.1021/jp034876e BR = 14% +2 C2H5 <=> C4H10 8.7300000E+014 -7.0000000E-001 3.0000000E+000 ! Klippenstein 10.1039/B515914H +nC3H7 + CH3 <=> 2 C2H5 2.2390000E+013 -3.2000000E-001 0.0000000E+000 ! GRI-Mech +C2H5 + H + M <=> C2H6 + M 1.0000000E+041 -7.0800000E+000 6.6850000E+003 ! GRI-Mech +C2H5 + H <=> C2H4 + H2 1.0000000E+013 0.0000000E+000 0.0000000E+000 ! Bowman 10.1002/kin.550271205 +C3H8 <=> C2H5 + CH3 4.5710000E+081 -1.9160000E+001 1.1943090E+005 ! Kiefer 10.1021/j100226a025 +2 CH3 <=> C2H5 + H 5.3950000E+013 0.0000000E+000 1.6054600E+004 ! Michael 10.1016/S0082-0784(06)80703-4 +C2H4 + H <=> C2H3 + H2 2.3440000E+002 3.6200000E+000 1.1267400E+004 ! Baulch 10.1063/1.1748524 +C2H4 + M <=> C2H2 + H2 + M 2.0420000E+017 0.0000000E+000 7.8272000E+004 ! Baulch 10.1063/1.1748524 +C2H4 + M <=> C2H3 + H + M 2.5880000E+017 0.0000000E+000 9.6580100E+004 ! Baulch 10.1063/1.1748524 +C2H5 + CH3 <=> C2H4 + CH4 1.1750000E+004 2.4500000E+000 -2.9192000E+003 ! Baulch 10.1063/1.1748524 +C2H4 + H <=> C2H5 1.5000000E+039 -8.5500000E+000 1.0244000E+004 ! Tranter 10.1002/kin.20601 123 Torr + PLOG / 3.9473684E-002 1.5000000E+039 -8.5500000E+000 1.0244000E+004 / + PLOG / 7.2368421E-002 3.0000000E+039 -8.5500000E+000 1.0244000E+004 / + PLOG / 1.6184211E-001 6.7600000E+040 -8.7900000E+000 1.1561600E+004 / +! 30 Torr = (55 Torr)*0.5 +! 55 Torr +! 123 Torr +C2H3 + H <=> C2H2 + H2 4.2170000E+013 0.0000000E+000 0.0000000E+000 ! Baulch 10.1063/1.1748524 +CH4 + M <=> CH3 + H + M 1.6560000E+047 -8.0000000E+000 1.2146980E+005 ! Baulch 10.1063/1.1748524 +C2H2 + H <=> C2H3 1.1300000E+030 -5.9200000E+000 5.8921000E+003 ! Miller 10.1021/jp040287c +CH4 + H <=> CH3 + H2 4.0740000E+003 3.1600000E+000 8.7536000E+003 ! Michael 10.1002/kin.1064 +CH3 + CH2(T) <=> C2H4 + H 1.1750000E+015 -3.4000000E-001 1.5300000E+002 ! Harding 10.1021/jp0736950 +CH4 + CH2(T) <=> 2 CH3 2.4550000E+006 2.0000000E+000 8.2707000E+003 ! Bowman 10.1002/kin.550271205 +CH2(S) + H2 <=> CH3 + H 6.3100000E+013 0.0000000E+000 0.0000000E+000 ! Baulch 10.1063/1.1748524 +CH3 + M <=> CH2(T) + H + M 1.0000000E+016 0.0000000E+000 9.0610500E+004 ! Baulch 10.1063/1.1748524 +CH4 + CH2(S) <=> 2 CH3 1.6000000E+013 0.0000000E+000 -5.7030000E+002 ! Bowman 10.1002/kin.550271205 +CH3 + CH2(S) <=> C2H4 + H 1.1990000E+013 0.0000000E+000 -5.7030000E+002 ! Bowman 10.1002/kin.550271205 +CH2(S) + M <=> CH2(T) + M 1.0000000E+013 0.0000000E+000 6.0010000E+002 ! Bowman 10.1002/kin.550271205 +C2H6 + CH2(S) <=> C2H5 + CH3 3.9810000E+013 0.0000000E+000 -5.5050000E+002 ! Bowman 10.1002/kin.550271205 +2 CH2(T) <=> C2H2 + H2 7.0790000E+013 0.0000000E+000 0.0000000E+000 ! Bowman 10.1002/kin.550271205 +CH2(T) + H2 <=> CH3 + H 3.9810000E+005 2.0000000E+000 7.2294000E+003 ! Bowman 10.1002/kin.550271205 +2 H + M <=> H2 + M 1.0000000E+018 -1.0000000E+000 0.0000000E+000 ! Baulch 10.1063/1.1748524 +END \ No newline at end of file diff --git a/Example/Mechanism/Cycloheptane - Opt 2.mech b/Example/Mechanism/Cycloheptane - Opt 2.mech new file mode 100644 index 0000000..0b36ae1 --- /dev/null +++ b/Example/Mechanism/Cycloheptane - Opt 2.mech @@ -0,0 +1,474 @@ +! Ring opening in cycloheptane and dissociation of 1-heptene at high temperatures +! Travis Sikes, Kirsten Bell Burdett, Raymond L. Speth, C. Franklin Goldsmith, Raghu Sivaramakrishnan, and Robert S. Tranter +! Proc. Combust. Inst. 38, 2021 +! +! +! +! Ring opening in cycloheptane and dissociation of 1-heptene at high temperatures +! Travis Sikes, Kirsten Bell Burdett, Raymond L. Speth, C. Franklin Goldsmith, Raghu Sivaramakrishnan, and Robert S. Tranter +! Proc. Combust. Inst. 38, 2021 +! +! Thermo is from Burcat Oct 2019 unless otherwise noted +! +! Chemkin file converted from Cantera solution object +! + +ELEMENTS +C H O Kr Ar +END + + +SPECIES +C8H18 ! n-octane TVMXDCGIABBOFY-UHFFFAOYSA-N InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 +cC7H14 ! cycloheptane DMEGYFMYUHOHGS-UHFFFAOYSA-N InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 +1C7H14 ! 1-heptene ZGEGCLOFRBLKSE-UHFFFAOYSA-N InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3 +cC7H13 ! cycloheptyl HXCKCCRKGXHOBK-UHFFFAOYSA-N InChI=1S/C7H13/c1-2-4-6-7-5-3-1/h1H,2-7H2 +cC7H12 ! cycloheptene ZXIJMRYMVAMXQP-UHFFFAOYSA-N InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2 +C6H14 ! n-hexane VLKZOEOYAKHREP-UHFFFAOYSA-N InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 +C6H10 ! 1,5-hexadiene PYGSKMBEVAICCR-UHFFFAOYSA-N InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 +C6H6 ! benzene UHOVQNZJYSORNB-UHFFFAOYSA-N InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H +C5H8 ! 1,4-pentadiene QYZLKGVUSQXAMU-UHFFFAOYSA-N InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 +nC4H10 ! n-butane IJDNQMDRQITEOD-UHFFFAOYSA-N InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 +C4H10 ! isobutane NNPPMTNAJDCUHE-UHFFFAOYSA-N InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 +nC4H9 ! n-butyl WPWHSFAFEBZWBB-UHFFFAOYSA-N InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3 +1C4H8 ! 1-butene VXNZUUAINFGPBY-UHFFFAOYSA-N InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 +nC4H7 ! 1-buten-4-yl UHURJXXAXXMMLW-UHFFFAOYSA-N InChI=1S/C4H7/c1-3-4-2/h3H,1-2,4H2 +C4H6 ! 1,3-butadiene KAKZBPTYRLMSJV-UHFFFAOYSA-N InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 +C3H8 ! propane ATUOYWHBWRKTHZ-UHFFFAOYSA-N InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 +nC3H7 ! n-propyl OCBFFGCSTGGPSQ-UHFFFAOYSA-N InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 +iC3H7 ! iso-propyl HNUALPPJLMYHDK-UHFFFAOYSA-N InChI=1S/C3H7/c1-3-2/h3H,1-2H3 +C3H6 ! propene QQONPFPTGQHPMA-UHFFFAOYSA-N InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 +C3H5 ! allyl RMRFFCXPLWYOOY-UHFFFAOYSA-N InChI=1S/C3H5/c1-3-2/h3H,1-2H2 +aC3H4 ! allene IYABWNGZIDDRAK-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1-2H2 +pC3H4 ! propyne MWWATHDPGQKSAR-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1H,2H3 +C3H3 ! propargyl DITHIFQMPPCBCU-UHFFFAOYSA-N InChI=1S/C3H3/c1-3-2/h1H,2H2 +C2H6 ! ethane OTMSDBZUPAUEDD-UHFFFAOYSA-N InChI=1S/C2H6/c1-2/h1-2H3 +C2H5 ! ethyl QUPDWYMUPZLYJZ-UHFFFAOYSA-N InChI=1S/C2H5/c1-2/h1H2,2H3 +C2H4 ! ethylene VGGSQFUCUMXWEO-UHFFFAOYSA-N InChI=1S/C2H4/c1-2/h1-2H2 +C2H3 ! vinyl ORGHESHFQPYLAO-UHFFFAOYSA-N InChI=1S/C2H3/c1-2/h1H,2H2 +C2H2 ! acetylene HSFWRNGVRCDJHI-UHFFFAOYSA-N InChI=1S/C2H2/c1-2/h1-2H +CH4 ! methane VNWKTOKETHGBQD-UHFFFAOYSA-N InChI=1S/CH4/h1H4 +CH3 ! methyl WCYWZMWISLQXQU-UHFFFAOYSA-N InChI=1S/CH3/h1H3 +CH2(T) ! methylene - triplet HZVOZRGWRWCICA-UHFFFAOYSA-N InChI=1S/CH2/h1H2 +CH2(S) ! methylene - singlet HZVOZRGWRWCICA-UHFFFAOYSA-N InChI=1S/CH2/h1H2 +H2 ! hydrogen UFHFLCQGNIYNRP-UHFFFAOYSA-N InChI=1S/H2/h1H +H ! hydrogen-atom YZCKVEUIGOORGS-UHFFFAOYSA-N InChI=1S/H +Kr ! krypton DNNSSWSSYDEUBZ-UHFFFAOYSA-N InChI=1S/Kr +Ar ! argon XKRFYHLGVUSROY-UHFFFAOYSA-N InChI=1S/Ar +END + + +THERMO ALL + 300.000 1000.000 6000.000 +! +C8H18 n-octaneP4/85 C 8H 18 G 200.000 6000.000 1000.00 1 + 2.09430708e+01 4.41691018e-02-1.53261633e-05 2.30544803e-09-1.29765727e-13 2 +-3.55755088e+04-8.10637726e+01 1.25245480e+01-1.01018826e-02 2.21992610e-04 3 +-2.84863722e-07 1.12410138e-10-2.98434398e+04-1.97109989e+01 4 +! +cC7H14 cycloheptane4/13 C 7H 14 G 200.000 6000.000 1000.00 1 + 1.22986751e+01 4.34365917e-02-1.56292934e-05 2.52577071e-09-1.51308448e-13 2 +-2.16274949e+04-4.64685857e+01 5.18959333e+00-4.35875751e-03 1.85923949e-04 3 +-2.37487354e-07 9.32130049e-11-1.64747342e+04 6.32123586e+00 4 +! +1C7H14 1-hepteneP4/87 C 7H 14 G 200.000 6000.000 1000.00 1 + 2.00329343e+01 3.01875580e-02-9.96912897e-06 1.59376458e-09-9.64314031e-14 2 +-1.70512608e+04-7.66778730e+01 8.70539860e+00 2.80074488e-03 1.55206000e-04 3 +-2.09014025e-07 8.40505778e-11-1.12661494e+04-4.46493550e+00 4 +! +cC7H13 cyheptanylT11/06 C 7H 13 G 200.000 6000.000 1000.00 1 + 1.31617406e+01 3.99782375e-02-1.43822325e-05 2.32397677e-09-1.39209742e-13 2 + 1.65726734e+03-4.85663807e+01 5.08194959e+00 3.18392986e-03 1.58330877e-04 3 +-2.08396268e-07 8.27420243e-11 6.66699015e+03 7.20436454e+00 4 +! +cC7H12 cy-hepteneT11/06 C 7H 12 G 200.000 6000.000 1000.00 1 + 1.38899362e+01 3.72244039e-02-1.35249550e-05 2.19988887e-09-1.32378631e-13 2 +-8.85338254e+03-5.56568401e+01 2.57380844e+00 1.43453380e-02 1.36079279e-04 3 +-1.91237136e-07 7.78956054e-11-3.21214056e+03 1.55611621e+01 4 +! +C6H14 n-hexaneg6/01 C 6H 14 G 200.000 6000.000 1000.00 1 + 1.95158086e+01 2.67753942e-02-7.49783741e-06 1.19510646e-09-7.51957473e-14 2 +-2.94362466e+04-7.74895497e+01 9.87121167e+00-9.36699002e-03 1.69887865e-04 3 +-2.15019520e-07 8.45407091e-11-2.37185495e+04-1.24999353e+01 4 +! +C6H10 1,5hexadienATcT3E C 6H 10 G 200.000 6000.000 1000.00 1 + 1.22317520e+01 3.01091787e-02-1.01167788e-05 1.63330847e-09-9.76668916e-14 2 + 3.74944662e+03-3.74271376e+01 6.37346332e+00 8.42476117e-03 9.96758637e-05 3 +-1.35645604e-07 5.49313088e-11 7.16632943e+03 1.83097679e+00 4 +! +C6H6 benzeneg6/01 C 6H 6 G 200.000 6000.000 1000.00 1 + 1.10809576e+01 2.07176746e-02-7.52145991e-06 1.22320984e-09-7.36091279e-14 2 + 4.30641035e+03-4.00413310e+01 5.04818632e-01 1.85020642e-02 7.38345881e-05 3 +-1.18135741e-07 5.07210429e-11 8.55247913e+03 2.16412893e+01 4 +! +! C5H8 download from Burcat Oct 2019. USe for 1,4-pentadiene +C5H8 1,3PentadiA12/04 C 5H 8 G 200.000 6000.000 1000.00 1 + 1.06253702e+01 2.34322094e-02-8.61216410e-06 1.40664328e-09-8.47997015e-14 2 + 4.64864607e+03-3.18725934e+01 3.47443097e+00 1.48104285e-02 6.38218646e-05 3 +-9.32324174e-08 3.78929523e-11 8.03001422e+03 1.19810267e+01 4 +! +nC4H10 n-butaneg12/00 C 4H 10 G 200.000 6000.000 1000.00 1 + 9.44547835e+00 2.57856620e-02-9.23613194e-06 1.48631762e-09-8.87891206e-14 2 +-2.01383773e+04-2.63477585e+01 6.14474013e+00 1.64500242e-04 9.67848789e-05 3 +-1.25486208e-07 4.97846257e-11-1.75989467e+04-1.08058878e+00 4 +! +C4H10 isobutaneg8/00 C 4H 10 G 200.000 6000.000 1000.00 1 + 9.76991697e+00 2.54997141e-02-9.14142587e-06 1.47328201e-09-8.80799697e-14 2 +-2.14052667e+04-3.00329670e+01 4.45479140e+00 8.26058864e-03 8.29886433e-05 3 +-1.14647616e-07 4.64569994e-11-1.84593929e+04 4.92740653e+00 4 +! +nC4H9 n-butylT7/04 C 4H 9 G 200.000 6000.000 1000.00 1 + 8.97401527e+00 2.39704154e-02-8.48703645e-06 1.35644127e-09-8.06234913e-14 2 + 5.19161526e+03-2.31075609e+01 4.73737837e+00 9.69051565e-03 6.63846383e-05 3 +-9.24799302e-08 3.74006099e-11 7.57382332e+03 4.91063455e+00 4 +! +1C4H8 1-buteneT05/09 C 4H 8 G 200.000 6000.000 1000.00 1 + 7.86795262e+00 2.24448843e-02-8.07705438e-06 1.30179988e-09-7.77958472e-14 2 +-4.23853340e+03-1.65662549e+01 5.13226136e+00 5.33862838e-03 6.02928960e-05 3 +-7.60364685e-08 2.87324693e-11-2.16718358e+03 3.82936810e+00 4 +! +nC4H7 tt-1buten-T05/04 C 4H 7 G 200.000 6000.000 1000.00 1 + 8.15646382e+00 1.90308835e-02-6.73262214e-06 1.07333098e-09-6.36886441e-14 2 + 2.55826427e+04-1.61428872e+01 4.19857522e+00 1.19616999e-02 4.23864923e-05 3 +-6.30299109e-08 2.59475110e-11 2.75256555e+04 8.57181248e+00 4 +! +C4H6 1,3-butadienT05/04 C 4H 6 G 200.000 6000.000 1000.00 1 + 7.62637466e+00 1.72523403e-02-6.09184911e-06 9.70800102e-10-5.76169721e-14 2 + 9.55306395e+03-1.48325259e+01 4.10599669e+00 5.05575563e-03 5.83885454e-05 3 +-8.05950198e-08 3.27447711e-11 1.15092468e+04 8.42978067e+00 4 +! +C3H8 propaneg2/00 C 3H 8 G 200.000 6000.000 1000.00 1 + 6.66919760e+00 2.06108751e-02-7.36512349e-06 1.18434262e-09-7.06914630e-14 2 +-1.62754066e+04-1.31943379e+01 4.21093013e+00 1.70886504e-03 7.06530164e-05 3 +-9.20060565e-08 3.64618453e-11-1.43810883e+04 5.61004451e+00 4 +! +nC3H7 n-propylA5/05 C 3H 7 G 200.000 6000.000 1000.00 1 + 6.49636579e+00 1.77337992e-02-6.24898046e-06 9.95389495e-10-5.90199770e-14 2 + 8.85973885e+03-8.56389710e+00 4.08211458e+00 5.23240341e-03 5.13554466e-05 3 +-6.99343598e-08 2.81819493e-11 1.04074558e+04 8.39534919e+00 4 +! +iC3H7 i-propylA5/05 C 3H 7 G 200.000 6000.000 1000.00 1 + 5.30597255e+00 1.89854588e-02-6.74315384e-06 1.07993730e-09-6.42785036e-14 2 + 7.78748910e+03-2.23233935e+00 5.47421257e+00-8.42536682e-03 8.04607759e-05 3 +-9.49287824e-08 3.59830971e-11 9.04939013e+03 3.40542323e+00 4 +! +C3H6 propyleneg2/00 C 3H 6 G 200.000 6000.000 1000.00 1 + 6.03870234e+00 1.62963931e-02-5.82130800e-06 9.35936829e-10-5.58603143e-14 2 +-7.41715057e+02-8.43825992e+00 3.83464468e+00 3.29078952e-03 5.05228001e-05 3 +-6.66251176e-08 2.63707473e-11 7.88717123e+02 7.53408013e+00 4 +! +C3H5 allylsymetT5/14 C 3H 5 G 200.000 6000.000 1000.00 1 + 6.74633155e+00 1.31071760e-02-4.60059113e-06 7.31029510e-10-4.32759674e-14 2 + 1.71151431e+04-1.25248814e+01 1.65533607e+00 1.63688750e-02 2.10544223e-05 3 +-4.24018394e-08 1.92638759e-11 1.89454047e+04 1.61040987e+01 4 +! +aC3H4 alleneL8/89 C 3H 4 G 200.000 6000.000 1000.00 1 + 6.31687220e+00 1.11337280e-02-3.96293780e-06 6.35642380e-10-3.78755400e-14 2 + 2.01174950e+04-1.09957660e+01 2.61304450e+00 1.21225750e-02 1.85398800e-05 3 +-3.45251490e-08 1.53350790e-11 2.15415670e+04 1.02261390e+01 4 +! +pC3H4 propyneT2/90 C 3H 4 G 200.000 6000.000 1000.00 1 + 6.02524000e+00 1.13365420e-02-4.02233910e-06 6.43760630e-10-3.82996350e-14 2 + 1.96209420e+04-8.60437850e+00 2.68038690e+00 1.57996510e-02 2.50705960e-06 3 +-1.36576230e-08 6.61542850e-12 2.08023740e+04 9.87693510e+00 4 +! +C3H3 propargylT7/11 C 3H 3 G 200.000 6000.000 1000.00 1 + 7.14221719e+00 7.61902211e-03-2.67460030e-06 4.24914904e-10-2.51475443e-14 2 + 3.95709594e+04-1.25848690e+01 1.35110873e+00 3.27411291e-02-4.73827407e-05 3 + 3.76310220e-08-1.18541128e-11 4.07679941e+04 1.52058598e+01 4 +! +! C2H6 ATcT ver. 1.122, DHf298 = -83.91 0.14 kJ/mol - fit JAN17 +C2H6 ethaneATcT3E C 2H 6 G 200.000 6000.000 1000.00 1 + 3.97869303e+00 1.54586738e-02-5.37526584e-06 8.59586664e-10-5.11297726e-14 2 +-1.24445501e+04-6.27169623e-01 4.14633324e+00-4.42384448e-03 5.70675847e-05 3 +-6.76419283e-08 2.57224127e-11-1.15145444e+04 3.26635850e+00 4 +! +! CH3CH2 ATcT ver. 1.122, DHf298 = 119.86 0.28 kJ/mol - fit JAN17 +C2H5 ethylradicATcT3E C 2H 5 G 200.000 6000.000 1000.00 1 + 4.41716986e+00 1.22704143e-02-4.34557774e-06 6.94962736e-10-4.13530760e-14 2 + 1.21467900e+04-3.87435311e-01 4.11105107e+00-2.63843875e-03 4.60475495e-05 3 +-5.64273193e-08 2.19027735e-11 1.30013714e+04 4.99417675e+00 4 +! +! C2H4 ATcT ver. 1.122, DHf298 = 52.45 0.13 kJ/mol - fit JAN17 +C2H4 ethyleneATcT3E C 2H 4 G 200.000 6000.000 1000.00 1 + 4.14446010e+00 1.02648277e-02-3.61246996e-06 5.74008727e-10-3.39295896e-14 2 + 4.19059383e+03-1.14778318e+00 3.65150713e+00-5.35067462e-03 5.16486118e-05 3 +-6.36868930e-08 2.50743457e-11 5.11450775e+03 5.38560851e+00 4 +! +! C2H3 ATcT ver. 1.122, DHf298 = 296.91 0.33 kJ/mol - fit JAN17 +C2H3 vinylradiATcT3E C 2H 3 G 200.000 6000.000 1000.00 1 + 4.37211201e+00 7.46869010e-03-2.64715570e-06 4.22753257e-10-2.44958401e-14 2 + 3.38051964e+04 4.28771726e-01 3.12502174e+00 2.35136801e-03 2.36803425e-05 3 +-3.35092391e-08 1.39444106e-11 3.45243318e+04 8.81537658e+00 4 +! +! HCCH ATcT ver. 1.122, DHf298 = 228.27 0.13 kJ/mol - fit JAN17 +C2H2 acetyleneATcT3E C 2H 2 G 200.000 6000.000 1000.00 1 + 4.66165760e+00 4.88861739e-03-1.61257351e-06 2.48284097e-10-1.39736824e-14 2 + 2.57695270e+04-4.01062351e+00 6.26263508e-01 2.47263532e-02-3.89555894e-05 3 + 3.16484975e-08-9.87351295e-12 2.64555796e+04 1.46968104e+01 4 +! +! CH4 ATcT ver. 1.122, DHf298 = -74.519 0.057 kJ/mol - fit JAN17 +CH4 ATcT3E C 1H 4 G 200.000 6000.000 1000.00 1 + 1.68377091e+00 1.00130251e-02-3.31267639e-06 5.30233546e-10-3.13372430e-14 2 +-1.00187792e+04 9.71477402e+00 5.00701913e+00-1.26484158e-02 4.66821073e-05 3 +-4.59210565e-08 1.57633618e-11-1.02223522e+04-4.04227377e+00 4 +! +! CH3 ATcT ver. 1.122, DHf298 = 146.374 0.080 kJ/mol - fit JAN17 +CH3 ATcT3E C 1H 3 G 200.000 6000.000 1000.00 1 + 2.92198336e+00 5.37478625e-03-1.99748367e-06 2.97584806e-10-1.71860088e-14 2 + 1.65446753e+04 5.25396822e+00 3.61264389e+00 3.09209041e-03 9.25474611e-07 3 +-1.65776770e-09 6.07243533e-13 1.63849955e+04 1.79994780e+00 4 +! +! CH2 ATcT ver. 1.122, DHf298 = 391.52 0.12 kJ/mol - fit JAN17 +CH2(T) ATcT3E C 1H 2 G 200.000 6000.000 1000.00 1 + 2.81412990e+00 3.79513443e-03-7.38424949e-07 7.19948955e-11-2.63188525e-15 2 + 4.61859709e+04 6.52945537e+00 3.74842895e+00 1.07655977e-03 3.62462012e-06 3 +-4.46165519e-09 1.95224874e-12 4.58990472e+04 1.63509483e+00 4 +! +! CH2 ATcT ver. 1.122, DHf298 = 429.03 0.13 kJ/mol - fit JAN17 +CH2(S) ATcT3E C 1H 2 G 200.000 6000.000 1000.00 1 + 2.86931299e+00 3.39756979e-03-1.00599964e-06 1.50562822e-10-8.61237607e-15 2 + 5.06285244e+04 5.53163503e+00 4.18489675e+00-2.16396813e-03 7.68523621e-06 3 +-5.98243427e-09 1.67910304e-12 5.03923371e+04-7.17772105e-01 4 +! +! H2 ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 +H2 REFELEMENTATcT3E H 2 G 200.000 6000.000 1000.00 1 + 2.90207649e+00 8.68992581e-04-1.65864430e-07 1.90851899e-11-9.31121789e-16 2 +-7.97948726e+02-8.45591320e-01 2.37694204e+00 7.73916922e-03-1.88735073e-05 3 + 1.95517114e-08-7.17095663e-12-9.21173081e+02 5.47184736e-01 4 +! +! H ATcT ver. 1.122, DHf298 = 217.998 0.000 kJ/mol - fit JAN17 +H ATcT3E H 1 G 200.000 6000.000 1000.00 1 + 2.49985211e+00 2.34582548e-07-1.16171641e-10 2.25708298e-14-1.52992005e-18 2 + 2.54738024e+04-4.45864645e-01 2.49975925e+00 6.73824499e-07 1.11807261e-09 3 +-3.70192126e-12 2.14233822e-15 2.54737665e+04-4.45574009e-01 4 +! +Kr REFELEMENTg8/97 Kr 1 G 200.000 6000.000 1000.00 1 + 2.50001436e+00-2.78190281e-08 1.74071629e-11-4.31400304e-15 3.66743374e-19 2 +-7.45380247e+02 5.49087778e+00 2.50000000e+00 0.00000000e+00 0.00000000e+00 3 + 0.00000000e+00 0.00000000e+00-7.45375000e+02 5.49095651e+00 4 +! +! Ar ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 +Ar REFELEMENTATcT3E Ar 1 G 200.000 6000.000 1000.00 1 + 2.49989176e+00 1.56134837e-07-7.76108557e-11 1.52928085e-14-1.05304493e-18 2 +-7.45328403e+02 4.38029835e+00 2.49988611e+00 2.13037960e-07 8.97320772e-10 3 +-2.31395752e-12 1.30201393e-15-7.45354481e+02 4.38024367e+00 4 +END + + +REACTIONS CAL/MOLE MOLES +! =============================================================================================================================================================================================== +! Reaction A [mol-cm-s-K] N Ea [cal/mol] Author Reference/DOI Comment +! =============================================================================================================================================================================================== +! ------------------------ +! cycloheptane/1-heptene +! ------------------------ +cC7H14 <=> 1C7H14 1.2933434E+119 -2.9793838E+001 1.4301845E+005 ! PW This study HPL (fit from VARIFLEX Oct 2019, 1400 - 2000 K) + PLOG / 1.0000000E-002 1.2933434E+119 -2.9793838E+001 1.4301845E+005 / + PLOG / 3.9473684E-002 2.3046580E+115 -2.8523683E+001 1.4299371E+005 / + PLOG / 7.8947368E-002 4.1558465E+112 -2.7649086E+001 1.4233427E+005 / + PLOG / 1.5789474E-001 2.0492785E+109 -2.6619952E+001 1.4124324E+005 / + PLOG / 3.1578947E-001 3.1939073E+105 -2.5454765E+001 1.3976032E+005 / + PLOG / 1.0000000E+000 1.1941595E+098 -2.3220165E+001 1.3640370E+005 / + PLOG / 1.0000000E+001 8.0228785E+079 -1.7863459E+001 1.2683918E+005 / + PLOG / 1.0000000E+002 3.2793985E+059 -1.1950079E+001 1.1490697E+005 / +1C7H14 <=> nC4H9 + C3H5 5.9102033E+093 -2.3195966E+001 1.0619024E+005 ! PW This study HPL (fit from VARIFLEX Oct 2019, 1200 - 1600 K) + PLOG / 1.0000000E-002 5.9102033E+093 -2.3195966E+001 1.0619024E+005 / + PLOG / 3.9473684E-002 8.4400304E+095 -2.3571814E+001 1.1012068E+005 / + PLOG / 7.8947368E-002 3.0191917E+096 -2.3612696E+001 1.1176636E+005 / + PLOG / 1.5789474E-001 3.9663795E+096 -2.3532721E+001 1.1312766E+005 / + PLOG / 3.1578947E-001 1.7474947E+096 -2.3322121E+001 1.1414871E+005 / + PLOG / 1.0000000E+000 1.9227164E+094 -2.2594445E+001 1.1486269E+005 / + PLOG / 1.0000000E+001 2.4396523E+085 -1.9776850E+001 1.1250511E+005 / + PLOG / 1.0000000E+002 2.5323568E+070 -1.5316459E+001 1.0514387E+005 / +cC7H14 + H <=> cC7H13 + H2 2.8481818E+009 2.5837310E+000 2.7235824E+004 ! Kiefer 10.1021/jp905891q (H + cC6H12)*7/6 +1C7H14 + H <=> nC4H7 + C3H6 + H2 5.0120000E+015 -5.0000000E-003 1.2900000E+004 ! Kiefer 10.1021/jp905891q combined H + 1C6H12 +cC7H13 <=> cC7H12 + H 3.0600000E+008 8.2100000E-001 3.4104300E+004 ! Manion 10.1016/j.proci.2010.06.109 (cC5H9 = cC5H8 + H)*1.4E-5 for HPL +cC7H13 <=> C3H5 + 2 C2H4 1.2080000E+011 4.1000000E-001 3.4837600E+004 ! Manion 10.1016/j.proci.2010.06.109 combined k(cC5H9 = C5H9 = C3H5 + C2H4) +cC7H12 <=> C5H8 + C2H4 4.5480000E+101 -2.5300000E+001 1.1550000E+005 ! Kiefer 10.1021/jp905891q (cC6H10 = C2H4 + C4H6)/4 +! ------------------------ +! n-butyl +! ------------------------ +nC4H9 <=> C2H5 + C2H4 1.2270000E+024 -4.0300000E+000 2.8806500E+004 ! Knyazev 10.1021/jp952229k 240 Torr + PLOG / 3.9473684E-002 1.2270000E+024 -4.0300000E+000 2.8806500E+004 / + PLOG / 7.8947368E-002 2.4550000E+024 -4.0300000E+000 2.8806513E+004 / + PLOG / 1.5789474E-001 3.1620000E+031 -6.0800000E+000 3.2573000E+004 / + PLOG / 3.1578947E-001 5.4450265E+031 -6.0500000E+000 3.3396955E+004 / +! 30 Torr = (60 Torr)*0.5 +! 60 Torr +! 120 Torr +! 240 Torr +2 nC4H9 <=> C8H18 1.8640000E+015 -1.0000000E+000 7.8700000E+001 ! Sivaramakrishnan Private communication HPL (> 60 Torr, 750 < T < 1250 K) + PLOG / 3.9473684E-002 1.8640000E+015 -1.0000000E+000 7.8700000E+001 / + PLOG / 7.8947368E-002 4.9700000E+015 -1.0000000E+000 7.8700000E+001 / +! 30 Torr = HPL*0.5 +! 60 Torr = HPL +2 nC4H9 <=> nC4H10 + 1C4H8 2.6096000E+014 -1.0000000E+000 7.8700000E+001 ! Sivaramakrishnan Private communication HPL = (nC4H9 + nC4H9 = C8H18)*0.14 (branching ratio from Gibian 10.1021/cr60285a002) + PLOG / 3.9473684E-002 2.6096000E+014 -1.0000000E+000 7.8700000E+001 / + PLOG / 7.8947368E-002 6.9580000E+014 -1.0000000E+000 7.8700000E+001 / +! 30 Torr = (nC4H9 + nC4H9 = C8H18)*0.14 (branching ratio from Gibian 10.1021/cr60285a002) +! 60 Torr = HPL +nC4H9 + H <=> 1C4H8 + H2 1.8070000E+012 0.0000000E+000 0.0000000E+000 ! Tsang 10.1063/1.555806 (nC3H7 + H = C3H6 + H2)*2/3 +nC4H9 + C2H5 <=> C6H14 6.1090000E+014 -7.0000000E-001 -3.0000000E+000 ! Klippenstein 10.1039/B515914H (ethyl+ethyl)*0.7 +nC4H9 + C2H5 <=> 1C4H8 + C2H6 4.8872000E+013 -7.0000000E-001 -3.0000000E+000 ! Gibian 10.1021/cr60285a002 (nC4H9 + C2H5 = C6H14)*0.08 +nC4H9 + C2H5 <=> nC4H10 + C2H4 3.6654000E+013 -7.0000000E-001 -3.0000000E+000 ! Gibian 10.1021/cr60285a002 (nC4H9 + C2H5 = C6H14)*0.06 +! 1-buten-4-yl +nC4H7 <=> C4H6 + H 1.2705741E+024 -4.7520000E+000 2.3777000E+004 ! Kiefer 10.1021/jp905891q 200 Torr + PLOG / 3.2894737E-002 1.2705741E+024 -4.7520000E+000 2.3777000E+004 / + PLOG / 6.5789474E-002 1.3772095E+026 -5.2210000E+000 2.5729000E+004 / + PLOG / 1.3157895E-001 1.7498467E+028 -5.7090000E+000 2.7764000E+004 / + PLOG / 1.9736842E-001 3.1550046E+029 -6.0030000E+000 2.8985000E+004 / + PLOG / 2.6315789E-001 2.6915348E+030 -6.2220000E+000 2.9890000E+004 / +! 25 Torr +! 50 Torr +! 100 Torr +! 150 Torr +! 200 Torr +nC4H7 <=> C2H4 + C2H3 2.3173946E+024 -4.8020000E+000 2.5054000E+004 ! Kiefer 10.1021/jp905891q 200 Torr + PLOG / 3.2894737E-002 2.3173946E+024 -4.8020000E+000 2.5054000E+004 / + PLOG / 6.5789474E-002 1.3520726E+026 -5.1950000E+000 2.6785000E+004 / + PLOG / 1.3157895E-001 8.4139514E+027 -5.5950000E+000 2.8575000E+004 / + PLOG / 1.9736842E-001 9.9540542E+028 -5.8360000E+000 2.9653000E+004 / + PLOG / 2.6315789E-001 5.9020108E+029 -6.0110000E+000 3.0433000E+004 / +! 25 Torr +! 50 Torr +! 100 Torr +! 150 Torr +! 200 Torr +! ------------------------ +! allyl +! ------------------------ +2 C3H5 <=> C6H10 7.0630000E+090 -2.3190000E+001 3.9215500E+004 ! Tranter 10.1021/jp402484v +2 C3H5 <=> C3H6 + aC3H4 4.4570000E+089 -2.3190000E+001 3.9215500E+004 ! Tranter 10.1021/jp402484v +C3H5 <=> aC3H4 + H 1.7619760E+058 -1.3715000E+001 7.6013000E+004 ! Kiefer 10.1021/jp905891q 200 Torr + PLOG / 3.2894737E-002 1.7619760E+058 -1.3715000E+001 7.6013000E+004 / + PLOG / 6.5789474E-002 2.5292980E+058 -1.3661000E+001 7.6765000E+004 / + PLOG / 1.3157895E-001 4.3351088E+058 -1.3628000E+001 7.7634000E+004 / + PLOG / 1.9736842E-001 8.0723503E+058 -1.3645000E+001 7.8292000E+004 / + PLOG / 2.6315789E-001 1.4859356E+059 -1.3677000E+001 7.8833000E+004 / +! 25 Torr +! 50 Torr +! 100 Torr +! 150 Torr +! 200 Torr +C3H5 + H <=> aC3H4 + H2 4.1380000E+004 2.7430000E+000 3.5910000E+003 ! Klippenstein 10.1016/j.proci.2014.05.097 +! 1E-2 bar +! 1E-1 bar +! 1E+0 bar +! 1E+1 bar +! 1E+2 bar +! 1E+3 bar = HPL +C3H5 + H <=> C3H6 2.0000000E+064 -1.5020000E+001 2.3890000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 HPL + PLOG / 9.8692327E-003 2.0000000E+064 -1.5020000E+001 2.3890000E+004 / + PLOG / 9.8692327E-002 1.4000000E+061 -1.3840000E+001 2.4846000E+004 / + PLOG / 9.8692327E-001 1.0000000E+058 -1.2700000E+001 2.5947000E+004 / + PLOG / 9.8692327E+000 1.6800000E+053 -1.1130000E+001 2.5910000E+004 / + PLOG / 9.8692327E+001 6.8900000E+044 -8.6200000E+000 2.2842000E+004 / + PLOG / 9.8692327E+002 1.5400000E+015 -3.1000000E-001 4.3500000E+002 / + DUPLICATE +! 1E-2 bar +! 1E-1 bar +! 1E+0 bar +! 1E+1 bar +! 1E+2 bar +! 1E+3 bar = HPL +C3H5 + H <=> C3H6 1.8500000E+040 -8.5900000E+000 6.4660000E+003 ! Klippenstein 10.1016/j.proci.2014.05.097 HPL + PLOG / 9.8692327E-003 1.8500000E+040 -8.5900000E+000 6.4660000E+003 / + PLOG / 9.8692327E-002 3.3700000E+034 -6.6400000E+000 5.1930000E+003 / + PLOG / 9.8692327E-001 9.0600000E+029 -5.1000000E+000 4.1720000E+003 / + PLOG / 9.8692327E+000 4.7800000E+025 -3.6800000E+000 3.1430000E+003 / + PLOG / 9.8692327E+001 1.1000000E+021 -2.1600000E+000 1.9170000E+003 / + PLOG / 9.8692327E+002 7.1300000E+011 6.5000000E-001 -6.1000000E+002 / + DUPLICATE +! 1E-2 bar +! 1E-1 bar +! 1E+0 bar +! 1E+1 bar +! 1E+2 bar +C3H5 + H <=> C2H3 + CH3 2.8000000E+036 -6.2100000E+000 2.2598000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 100 bar + PLOG / 9.8692327E-003 2.8000000E+036 -6.2100000E+000 2.2598000E+004 / + PLOG / 9.8692327E-002 3.7800000E+038 -6.6500000E+000 2.6214000E+004 / + PLOG / 9.8692327E-001 6.6800000E+037 -6.2600000E+000 2.9403000E+004 / + PLOG / 9.8692327E+000 4.6600000E+042 -7.4500000E+000 3.8323000E+004 / + PLOG / 9.8692327E+001 4.5700000E+038 -6.2100000E+000 4.0659000E+004 / + DUPLICATE +! 1E-2 bar +! 1E-1 bar +! 1E+0 bar +! 1E+1 bar +! 1E+2 bar +C3H5 + H <=> C2H3 + CH3 6.2900000E+022 -2.1700000E+000 1.5669000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 100 bar + PLOG / 9.8692327E-003 6.2900000E+022 -2.1700000E+000 1.5669000E+004 / + PLOG / 9.8692327E-002 3.7900000E+020 -1.5400000E+000 1.5995000E+004 / + PLOG / 9.8692327E-001 1.6200000E+018 -9.6000000E-001 1.6085000E+004 / + PLOG / 9.8692327E+000 3.0400000E+021 -1.8600000E+000 1.9953000E+004 / + PLOG / 9.8692327E+001 1.4200000E+011 1.0600000E+000 1.6510000E+004 / + DUPLICATE +! 1E-2 bar +! 1E-1 bar +! 1E+0 bar +! 1E+1 bar +! 1E+2 bar +! propyne/allene +aC3H4 <=> pC3H4 6.0255959E+053 -1.2180000E+001 8.4276000E+004 ! Miller 10.1021/jp0221082 10 atm + PLOG / 3.9473684E-002 6.0255959E+053 -1.2180000E+001 8.4276000E+004 / + PLOG / 1.0000000E+000 7.7624712E+039 -7.8000000E+000 7.8446000E+004 / + PLOG / 1.0000000E+001 4.7863009E+048 -1.0000000E+001 8.8685000E+004 / +! 30 Torr +! 1 atm +! 10 atm +aC3H4 <=> C3H3 + H 5.0120000E+040 -7.9700000E+000 1.0039950E+005 ! Kiefer 10.1021/jp963314a +pC3H4 <=> C3H3 + H 5.0120000E+040 -7.7100000E+000 1.0169910E+005 ! Kiefer 10.1021/jp963314a +pC3H4 + H <=> C2H2 + CH3 1.3180000E+005 2.5000000E+000 9.9960000E+002 ! Kawano 10.1002/kin.550210805 +aC3H4 + H <=> C3H3 + H2 5.0120000E+006 2.0000000E+000 5.9994000E+003 ! Kiefer 10.1021/jp963314a estimate +pC3H4 + H <=> C3H3 + H2 1.9950000E+014 0.0000000E+000 1.4999400E+004 ! Kiefer 10.1021/jp963314a estimate +! propene +C3H6 + H <=> iC3H7 1.2880000E+013 0.0000000E+000 1.5600000E+003 ! Tsang 10.1021/ie00001a001 +C3H6 + H <=> nC3H7 1.2880000E+013 0.0000000E+000 3.3007000E+003 ! Tsang 10.1021/ie00001a001 +C3H6 + H <=> C3H5 + H2 1.6980000E+005 2.5000000E+000 2.4999000E+003 ! Tsang 10.1021/ie00001a001 +nC3H7 <=> iC3H7 3.5480000E+010 8.8000000E-001 3.7299800E+004 ! Tsang 10.1021/ie00001a001 +nC3H7 <=> C2H4 + CH3 1.2020000E+013 0.0000000E+000 3.0199500E+004 ! Tsang 10.1021/ie00001a001 +2 C3H3 <=> C6H6 1.9630000E+065 -1.5300000E+001 3.5149700E+004 ! Tranter 10.1016/j.proci.2010.05.030 +! ------------------------ +! methyl +! ------------------------ +C2H6 (+M) <=> 2 CH3 (+M) 8.0300000E+028 -3.5200000E+000 9.5346000E+004 ! Tranter 10.1021/jp903716f + LOW / 2.8000000E+072 -1.5100000E+001 1.0774500E+005 / + TROE / 5.5700000E-001 2.9300000E+002 6.3700000E+002 3.6000000E+003 / + C2H2/ 1.000/ C2H4/ 1.000/ CH4/ 1.000/ H2/ 1.000/ +C2H6 + H <=> C2H5 + H2 5.4950000E+002 3.5000000E+000 5.1667000E+003 ! Tsang 10.1063/1.555759 +C2H6 + CH3 <=> C2H5 + CH4 5.4830000E-001 4.0000000E+000 8.2866000E+003 ! Kiefer 10.1016/j.proci.2004.08.215 +2 C2H5 <=> C2H6 + C2H4 1.4220000E+014 -7.0000000E-001 3.0000000E+000 ! Shafir 10.1021/jp034876e BR = 14% +2 C2H5 <=> C4H10 8.7300000E+014 -7.0000000E-001 3.0000000E+000 ! Klippenstein 10.1039/B515914H +nC3H7 + CH3 <=> 2 C2H5 2.2390000E+013 -3.2000000E-001 0.0000000E+000 ! GRI-Mech +C2H5 + H + M <=> C2H6 + M 1.0000000E+041 -7.0800000E+000 6.6850000E+003 ! GRI-Mech +C2H5 + H <=> C2H4 + H2 1.0000000E+013 0.0000000E+000 0.0000000E+000 ! Bowman 10.1002/kin.550271205 +C3H8 <=> C2H5 + CH3 4.5710000E+081 -1.9160000E+001 1.1943090E+005 ! Kiefer 10.1021/j100226a025 +2 CH3 <=> C2H5 + H 5.3950000E+013 0.0000000E+000 1.6054600E+004 ! Michael 10.1016/S0082-0784(06)80703-4 +C2H4 + H <=> C2H3 + H2 2.3440000E+002 3.6200000E+000 1.1267400E+004 ! Baulch 10.1063/1.1748524 +C2H4 + M <=> C2H2 + H2 + M 2.0420000E+017 0.0000000E+000 7.8272000E+004 ! Baulch 10.1063/1.1748524 +C2H4 + M <=> C2H3 + H + M 2.5880000E+017 0.0000000E+000 9.6580100E+004 ! Baulch 10.1063/1.1748524 +C2H5 + CH3 <=> C2H4 + CH4 1.1750000E+004 2.4500000E+000 -2.9192000E+003 ! Baulch 10.1063/1.1748524 +C2H4 + H <=> C2H5 1.5000000E+039 -8.5500000E+000 1.0244000E+004 ! Tranter 10.1002/kin.20601 123 Torr + PLOG / 3.9473684E-002 1.5000000E+039 -8.5500000E+000 1.0244000E+004 / + PLOG / 7.2368421E-002 3.0000000E+039 -8.5500000E+000 1.0244000E+004 / + PLOG / 1.6184211E-001 6.7600000E+040 -8.7900000E+000 1.1561600E+004 / +! 30 Torr = (55 Torr)*0.5 +! 55 Torr +! 123 Torr +C2H3 + H <=> C2H2 + H2 4.2170000E+013 0.0000000E+000 0.0000000E+000 ! Baulch 10.1063/1.1748524 +CH4 + M <=> CH3 + H + M 1.6560000E+047 -8.0000000E+000 1.2146980E+005 ! Baulch 10.1063/1.1748524 +C2H2 + H <=> C2H3 1.1300000E+030 -5.9200000E+000 5.8921000E+003 ! Miller 10.1021/jp040287c +CH4 + H <=> CH3 + H2 4.0740000E+003 3.1600000E+000 8.7536000E+003 ! Michael 10.1002/kin.1064 +CH3 + CH2(T) <=> C2H4 + H 1.1750000E+015 -3.4000000E-001 1.5300000E+002 ! Harding 10.1021/jp0736950 +CH4 + CH2(T) <=> 2 CH3 2.4550000E+006 2.0000000E+000 8.2707000E+003 ! Bowman 10.1002/kin.550271205 +CH2(S) + H2 <=> CH3 + H 6.3100000E+013 0.0000000E+000 0.0000000E+000 ! Baulch 10.1063/1.1748524 +CH3 + M <=> CH2(T) + H + M 1.0000000E+016 0.0000000E+000 9.0610500E+004 ! Baulch 10.1063/1.1748524 +CH4 + CH2(S) <=> 2 CH3 1.6000000E+013 0.0000000E+000 -5.7030000E+002 ! Bowman 10.1002/kin.550271205 +CH3 + CH2(S) <=> C2H4 + H 1.1990000E+013 0.0000000E+000 -5.7030000E+002 ! Bowman 10.1002/kin.550271205 +CH2(S) + M <=> CH2(T) + M 1.0000000E+013 0.0000000E+000 6.0010000E+002 ! Bowman 10.1002/kin.550271205 +C2H6 + CH2(S) <=> C2H5 + CH3 3.9810000E+013 0.0000000E+000 -5.5050000E+002 ! Bowman 10.1002/kin.550271205 +2 CH2(T) <=> C2H2 + H2 7.0790000E+013 0.0000000E+000 0.0000000E+000 ! Bowman 10.1002/kin.550271205 +CH2(T) + H2 <=> CH3 + H 3.9810000E+005 2.0000000E+000 7.2294000E+003 ! Bowman 10.1002/kin.550271205 +2 H + M <=> H2 + M 1.0000000E+018 -1.0000000E+000 0.0000000E+000 ! Baulch 10.1063/1.1748524 +END \ No newline at end of file diff --git a/Example Input Files/Mechanism/Cycloheptane.mech b/Example/Mechanism/Cycloheptane.mech similarity index 100% rename from Example Input Files/Mechanism/Cycloheptane.mech rename to Example/Mechanism/Cycloheptane.mech diff --git a/Example Input Files/Mechanism/Cycloheptane.therm b/Example/Mechanism/Cycloheptane.therm similarity index 100% rename from Example Input Files/Mechanism/Cycloheptane.therm rename to Example/Mechanism/Cycloheptane.therm diff --git a/Example/Simulation/README.txt b/Example/Simulation/README.txt new file mode 100644 index 0000000..060b7f9 --- /dev/null +++ b/Example/Simulation/README.txt @@ -0,0 +1 @@ +This directory is intended to be empty when a user is performing their First Time Use example. 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Ring opening in cycloheptane and dissociation of 1-heptene at high temperatures -! Travis Sikes, Kirsten Bell Burdett, Raymond L. Speth, C. Franklin Goldsmith, Raghu Sivaramakrishnan, and Robert S. Tranter -! Proc. Combust. Inst. 38, 2021 -! -! -! -! Ring opening in cycloheptane and dissociation of 1-heptene at high temperatures -! Travis Sikes, Kirsten Bell Burdett, Raymond L. Speth, C. Franklin Goldsmith, Raghu Sivaramakrishnan, and Robert S. Tranter -! Proc. Combust. Inst. 38, 2021 -! -! Thermo is from Burcat Oct 2019 unless otherwise noted -! -! Chemkin file converted from Cantera solution object -! - -ELEMENTS -C H O Kr Ar -END - - -SPECIES -C8H18 ! n-octane TVMXDCGIABBOFY-UHFFFAOYSA-N InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 -cC7H14 ! cycloheptane DMEGYFMYUHOHGS-UHFFFAOYSA-N InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 -1C7H14 ! 1-heptene ZGEGCLOFRBLKSE-UHFFFAOYSA-N InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3 -cC7H13 ! cycloheptyl HXCKCCRKGXHOBK-UHFFFAOYSA-N InChI=1S/C7H13/c1-2-4-6-7-5-3-1/h1H,2-7H2 -cC7H12 ! cycloheptene ZXIJMRYMVAMXQP-UHFFFAOYSA-N InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2 -C6H14 ! n-hexane VLKZOEOYAKHREP-UHFFFAOYSA-N InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 -C6H10 ! 1,5-hexadiene PYGSKMBEVAICCR-UHFFFAOYSA-N InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 -C6H6 ! benzene UHOVQNZJYSORNB-UHFFFAOYSA-N InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H -C5H8 ! 1,4-pentadiene QYZLKGVUSQXAMU-UHFFFAOYSA-N InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 -nC4H10 ! n-butane IJDNQMDRQITEOD-UHFFFAOYSA-N InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 -C4H10 ! isobutane NNPPMTNAJDCUHE-UHFFFAOYSA-N InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 -nC4H9 ! n-butyl WPWHSFAFEBZWBB-UHFFFAOYSA-N InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3 -1C4H8 ! 1-butene VXNZUUAINFGPBY-UHFFFAOYSA-N InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 -nC4H7 ! 1-buten-4-yl UHURJXXAXXMMLW-UHFFFAOYSA-N InChI=1S/C4H7/c1-3-4-2/h3H,1-2,4H2 -C4H6 ! 1,3-butadiene KAKZBPTYRLMSJV-UHFFFAOYSA-N InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 -C3H8 ! propane ATUOYWHBWRKTHZ-UHFFFAOYSA-N InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 -nC3H7 ! n-propyl OCBFFGCSTGGPSQ-UHFFFAOYSA-N InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 -iC3H7 ! iso-propyl HNUALPPJLMYHDK-UHFFFAOYSA-N InChI=1S/C3H7/c1-3-2/h3H,1-2H3 -C3H6 ! propene QQONPFPTGQHPMA-UHFFFAOYSA-N InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 -C3H5 ! allyl RMRFFCXPLWYOOY-UHFFFAOYSA-N InChI=1S/C3H5/c1-3-2/h3H,1-2H2 -aC3H4 ! allene IYABWNGZIDDRAK-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1-2H2 -pC3H4 ! propyne MWWATHDPGQKSAR-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1H,2H3 -C3H3 ! propargyl DITHIFQMPPCBCU-UHFFFAOYSA-N InChI=1S/C3H3/c1-3-2/h1H,2H2 -C2H6 ! ethane OTMSDBZUPAUEDD-UHFFFAOYSA-N InChI=1S/C2H6/c1-2/h1-2H3 -C2H5 ! ethyl QUPDWYMUPZLYJZ-UHFFFAOYSA-N InChI=1S/C2H5/c1-2/h1H2,2H3 -C2H4 ! ethylene VGGSQFUCUMXWEO-UHFFFAOYSA-N InChI=1S/C2H4/c1-2/h1-2H2 -C2H3 ! vinyl ORGHESHFQPYLAO-UHFFFAOYSA-N InChI=1S/C2H3/c1-2/h1H,2H2 -C2H2 ! acetylene HSFWRNGVRCDJHI-UHFFFAOYSA-N InChI=1S/C2H2/c1-2/h1-2H -CH4 ! methane VNWKTOKETHGBQD-UHFFFAOYSA-N InChI=1S/CH4/h1H4 -CH3 ! methyl WCYWZMWISLQXQU-UHFFFAOYSA-N InChI=1S/CH3/h1H3 -CH2(T) ! methylene - triplet HZVOZRGWRWCICA-UHFFFAOYSA-N InChI=1S/CH2/h1H2 -CH2(S) ! methylene - singlet HZVOZRGWRWCICA-UHFFFAOYSA-N InChI=1S/CH2/h1H2 -H2 ! hydrogen UFHFLCQGNIYNRP-UHFFFAOYSA-N InChI=1S/H2/h1H -H ! hydrogen-atom YZCKVEUIGOORGS-UHFFFAOYSA-N InChI=1S/H -Kr ! krypton DNNSSWSSYDEUBZ-UHFFFAOYSA-N InChI=1S/Kr -Ar ! argon XKRFYHLGVUSROY-UHFFFAOYSA-N InChI=1S/Ar -END - - -THERMO ALL - 300.000 1000.000 6000.000 -! -C8H18 n-octaneP4/85 C 8H 18 G 200.000 6000.000 1000.00 1 - 2.09430708e+01 4.41691018e-02-1.53261633e-05 2.30544803e-09-1.29765727e-13 2 --3.55755088e+04-8.10637726e+01 1.25245480e+01-1.01018826e-02 2.21992610e-04 3 --2.84863722e-07 1.12410138e-10-2.98434398e+04-1.97109989e+01 4 -! -cC7H14 cycloheptane4/13 C 7H 14 G 200.000 6000.000 1000.00 1 - 1.22986751e+01 4.34365917e-02-1.56292934e-05 2.52577071e-09-1.51308448e-13 2 --2.16274949e+04-4.64685857e+01 5.18959333e+00-4.35875751e-03 1.85923949e-04 3 --2.37487354e-07 9.32130049e-11-1.64747342e+04 6.32123586e+00 4 -! -1C7H14 1-hepteneP4/87 C 7H 14 G 200.000 6000.000 1000.00 1 - 2.00329343e+01 3.01875580e-02-9.96912897e-06 1.59376458e-09-9.64314031e-14 2 --1.70512608e+04-7.66778730e+01 8.70539860e+00 2.80074488e-03 1.55206000e-04 3 --2.09014025e-07 8.40505778e-11-1.12661494e+04-4.46493550e+00 4 -! -cC7H13 cyheptanylT11/06 C 7H 13 G 200.000 6000.000 1000.00 1 - 1.31617406e+01 3.99782375e-02-1.43822325e-05 2.32397677e-09-1.39209742e-13 2 - 1.65726734e+03-4.85663807e+01 5.08194959e+00 3.18392986e-03 1.58330877e-04 3 --2.08396268e-07 8.27420243e-11 6.66699015e+03 7.20436454e+00 4 -! -cC7H12 cy-hepteneT11/06 C 7H 12 G 200.000 6000.000 1000.00 1 - 1.38899362e+01 3.72244039e-02-1.35249550e-05 2.19988887e-09-1.32378631e-13 2 --8.85338254e+03-5.56568401e+01 2.57380844e+00 1.43453380e-02 1.36079279e-04 3 --1.91237136e-07 7.78956054e-11-3.21214056e+03 1.55611621e+01 4 -! -C6H14 n-hexaneg6/01 C 6H 14 G 200.000 6000.000 1000.00 1 - 1.95158086e+01 2.67753942e-02-7.49783741e-06 1.19510646e-09-7.51957473e-14 2 --2.94362466e+04-7.74895497e+01 9.87121167e+00-9.36699002e-03 1.69887865e-04 3 --2.15019520e-07 8.45407091e-11-2.37185495e+04-1.24999353e+01 4 -! -C6H10 1,5hexadienATcT3E C 6H 10 G 200.000 6000.000 1000.00 1 - 1.22317520e+01 3.01091787e-02-1.01167788e-05 1.63330847e-09-9.76668916e-14 2 - 3.74944662e+03-3.74271376e+01 6.37346332e+00 8.42476117e-03 9.96758637e-05 3 --1.35645604e-07 5.49313088e-11 7.16632943e+03 1.83097679e+00 4 -! -C6H6 benzeneg6/01 C 6H 6 G 200.000 6000.000 1000.00 1 - 1.10809576e+01 2.07176746e-02-7.52145991e-06 1.22320984e-09-7.36091279e-14 2 - 4.30641035e+03-4.00413310e+01 5.04818632e-01 1.85020642e-02 7.38345881e-05 3 --1.18135741e-07 5.07210429e-11 8.55247913e+03 2.16412893e+01 4 -! -! C5H8 download from Burcat Oct 2019. USe for 1,4-pentadiene -C5H8 1,3PentadiA12/04 C 5H 8 G 200.000 6000.000 1000.00 1 - 1.06253702e+01 2.34322094e-02-8.61216410e-06 1.40664328e-09-8.47997015e-14 2 - 4.64864607e+03-3.18725934e+01 3.47443097e+00 1.48104285e-02 6.38218646e-05 3 --9.32324174e-08 3.78929523e-11 8.03001422e+03 1.19810267e+01 4 -! -nC4H10 n-butaneg12/00 C 4H 10 G 200.000 6000.000 1000.00 1 - 9.44547835e+00 2.57856620e-02-9.23613194e-06 1.48631762e-09-8.87891206e-14 2 --2.01383773e+04-2.63477585e+01 6.14474013e+00 1.64500242e-04 9.67848789e-05 3 --1.25486208e-07 4.97846257e-11-1.75989467e+04-1.08058878e+00 4 -! -C4H10 isobutaneg8/00 C 4H 10 G 200.000 6000.000 1000.00 1 - 9.76991697e+00 2.54997141e-02-9.14142587e-06 1.47328201e-09-8.80799697e-14 2 --2.14052667e+04-3.00329670e+01 4.45479140e+00 8.26058864e-03 8.29886433e-05 3 --1.14647616e-07 4.64569994e-11-1.84593929e+04 4.92740653e+00 4 -! -nC4H9 n-butylT7/04 C 4H 9 G 200.000 6000.000 1000.00 1 - 8.97401527e+00 2.39704154e-02-8.48703645e-06 1.35644127e-09-8.06234913e-14 2 - 5.19161526e+03-2.31075609e+01 4.73737837e+00 9.69051565e-03 6.63846383e-05 3 --9.24799302e-08 3.74006099e-11 7.57382332e+03 4.91063455e+00 4 -! -1C4H8 1-buteneT05/09 C 4H 8 G 200.000 6000.000 1000.00 1 - 7.86795262e+00 2.24448843e-02-8.07705438e-06 1.30179988e-09-7.77958472e-14 2 --4.23853340e+03-1.65662549e+01 5.13226136e+00 5.33862838e-03 6.02928960e-05 3 --7.60364685e-08 2.87324693e-11-2.16718358e+03 3.82936810e+00 4 -! -nC4H7 tt-1buten-T05/04 C 4H 7 G 200.000 6000.000 1000.00 1 - 8.15646382e+00 1.90308835e-02-6.73262214e-06 1.07333098e-09-6.36886441e-14 2 - 2.55826427e+04-1.61428872e+01 4.19857522e+00 1.19616999e-02 4.23864923e-05 3 --6.30299109e-08 2.59475110e-11 2.75256555e+04 8.57181248e+00 4 -! -C4H6 1,3-butadienT05/04 C 4H 6 G 200.000 6000.000 1000.00 1 - 7.62637466e+00 1.72523403e-02-6.09184911e-06 9.70800102e-10-5.76169721e-14 2 - 9.55306395e+03-1.48325259e+01 4.10599669e+00 5.05575563e-03 5.83885454e-05 3 --8.05950198e-08 3.27447711e-11 1.15092468e+04 8.42978067e+00 4 -! -C3H8 propaneg2/00 C 3H 8 G 200.000 6000.000 1000.00 1 - 6.66919760e+00 2.06108751e-02-7.36512349e-06 1.18434262e-09-7.06914630e-14 2 --1.62754066e+04-1.31943379e+01 4.21093013e+00 1.70886504e-03 7.06530164e-05 3 --9.20060565e-08 3.64618453e-11-1.43810883e+04 5.61004451e+00 4 -! -nC3H7 n-propylA5/05 C 3H 7 G 200.000 6000.000 1000.00 1 - 6.49636579e+00 1.77337992e-02-6.24898046e-06 9.95389495e-10-5.90199770e-14 2 - 8.85973885e+03-8.56389710e+00 4.08211458e+00 5.23240341e-03 5.13554466e-05 3 --6.99343598e-08 2.81819493e-11 1.04074558e+04 8.39534919e+00 4 -! -iC3H7 i-propylA5/05 C 3H 7 G 200.000 6000.000 1000.00 1 - 5.30597255e+00 1.89854588e-02-6.74315384e-06 1.07993730e-09-6.42785036e-14 2 - 7.78748910e+03-2.23233935e+00 5.47421257e+00-8.42536682e-03 8.04607759e-05 3 --9.49287824e-08 3.59830971e-11 9.04939013e+03 3.40542323e+00 4 -! -C3H6 propyleneg2/00 C 3H 6 G 200.000 6000.000 1000.00 1 - 6.03870234e+00 1.62963931e-02-5.82130800e-06 9.35936829e-10-5.58603143e-14 2 --7.41715057e+02-8.43825992e+00 3.83464468e+00 3.29078952e-03 5.05228001e-05 3 --6.66251176e-08 2.63707473e-11 7.88717123e+02 7.53408013e+00 4 -! -C3H5 allylsymetT5/14 C 3H 5 G 200.000 6000.000 1000.00 1 - 6.74633155e+00 1.31071760e-02-4.60059113e-06 7.31029510e-10-4.32759674e-14 2 - 1.71151431e+04-1.25248814e+01 1.65533607e+00 1.63688750e-02 2.10544223e-05 3 --4.24018394e-08 1.92638759e-11 1.89454047e+04 1.61040987e+01 4 -! -aC3H4 alleneL8/89 C 3H 4 G 200.000 6000.000 1000.00 1 - 6.31687220e+00 1.11337280e-02-3.96293780e-06 6.35642380e-10-3.78755400e-14 2 - 2.01174950e+04-1.09957660e+01 2.61304450e+00 1.21225750e-02 1.85398800e-05 3 --3.45251490e-08 1.53350790e-11 2.15415670e+04 1.02261390e+01 4 -! -pC3H4 propyneT2/90 C 3H 4 G 200.000 6000.000 1000.00 1 - 6.02524000e+00 1.13365420e-02-4.02233910e-06 6.43760630e-10-3.82996350e-14 2 - 1.96209420e+04-8.60437850e+00 2.68038690e+00 1.57996510e-02 2.50705960e-06 3 --1.36576230e-08 6.61542850e-12 2.08023740e+04 9.87693510e+00 4 -! -C3H3 propargylT7/11 C 3H 3 G 200.000 6000.000 1000.00 1 - 7.14221719e+00 7.61902211e-03-2.67460030e-06 4.24914904e-10-2.51475443e-14 2 - 3.95709594e+04-1.25848690e+01 1.35110873e+00 3.27411291e-02-4.73827407e-05 3 - 3.76310220e-08-1.18541128e-11 4.07679941e+04 1.52058598e+01 4 -! -! C2H6 ATcT ver. 1.122, DHf298 = -83.91 0.14 kJ/mol - fit JAN17 -C2H6 ethaneATcT3E C 2H 6 G 200.000 6000.000 1000.00 1 - 3.97869303e+00 1.54586738e-02-5.37526584e-06 8.59586664e-10-5.11297726e-14 2 --1.24445501e+04-6.27169623e-01 4.14633324e+00-4.42384448e-03 5.70675847e-05 3 --6.76419283e-08 2.57224127e-11-1.15145444e+04 3.26635850e+00 4 -! -! CH3CH2 ATcT ver. 1.122, DHf298 = 119.86 0.28 kJ/mol - fit JAN17 -C2H5 ethylradicATcT3E C 2H 5 G 200.000 6000.000 1000.00 1 - 4.41716986e+00 1.22704143e-02-4.34557774e-06 6.94962736e-10-4.13530760e-14 2 - 1.21467900e+04-3.87435311e-01 4.11105107e+00-2.63843875e-03 4.60475495e-05 3 --5.64273193e-08 2.19027735e-11 1.30013714e+04 4.99417675e+00 4 -! -! C2H4 ATcT ver. 1.122, DHf298 = 52.45 0.13 kJ/mol - fit JAN17 -C2H4 ethyleneATcT3E C 2H 4 G 200.000 6000.000 1000.00 1 - 4.14446010e+00 1.02648277e-02-3.61246996e-06 5.74008727e-10-3.39295896e-14 2 - 4.19059383e+03-1.14778318e+00 3.65150713e+00-5.35067462e-03 5.16486118e-05 3 --6.36868930e-08 2.50743457e-11 5.11450775e+03 5.38560851e+00 4 -! -! C2H3 ATcT ver. 1.122, DHf298 = 296.91 0.33 kJ/mol - fit JAN17 -C2H3 vinylradiATcT3E C 2H 3 G 200.000 6000.000 1000.00 1 - 4.37211201e+00 7.46869010e-03-2.64715570e-06 4.22753257e-10-2.44958401e-14 2 - 3.38051964e+04 4.28771726e-01 3.12502174e+00 2.35136801e-03 2.36803425e-05 3 --3.35092391e-08 1.39444106e-11 3.45243318e+04 8.81537658e+00 4 -! -! HCCH ATcT ver. 1.122, DHf298 = 228.27 0.13 kJ/mol - fit JAN17 -C2H2 acetyleneATcT3E C 2H 2 G 200.000 6000.000 1000.00 1 - 4.66165760e+00 4.88861739e-03-1.61257351e-06 2.48284097e-10-1.39736824e-14 2 - 2.57695270e+04-4.01062351e+00 6.26263508e-01 2.47263532e-02-3.89555894e-05 3 - 3.16484975e-08-9.87351295e-12 2.64555796e+04 1.46968104e+01 4 -! -! CH4 ATcT ver. 1.122, DHf298 = -74.519 0.057 kJ/mol - fit JAN17 -CH4 ATcT3E C 1H 4 G 200.000 6000.000 1000.00 1 - 1.68377091e+00 1.00130251e-02-3.31267639e-06 5.30233546e-10-3.13372430e-14 2 --1.00187792e+04 9.71477402e+00 5.00701913e+00-1.26484158e-02 4.66821073e-05 3 --4.59210565e-08 1.57633618e-11-1.02223522e+04-4.04227377e+00 4 -! -! CH3 ATcT ver. 1.122, DHf298 = 146.374 0.080 kJ/mol - fit JAN17 -CH3 ATcT3E C 1H 3 G 200.000 6000.000 1000.00 1 - 2.92198336e+00 5.37478625e-03-1.99748367e-06 2.97584806e-10-1.71860088e-14 2 - 1.65446753e+04 5.25396822e+00 3.61264389e+00 3.09209041e-03 9.25474611e-07 3 --1.65776770e-09 6.07243533e-13 1.63849955e+04 1.79994780e+00 4 -! -! CH2 ATcT ver. 1.122, DHf298 = 391.52 0.12 kJ/mol - fit JAN17 -CH2(T) ATcT3E C 1H 2 G 200.000 6000.000 1000.00 1 - 2.81412990e+00 3.79513443e-03-7.38424949e-07 7.19948955e-11-2.63188525e-15 2 - 4.61859709e+04 6.52945537e+00 3.74842895e+00 1.07655977e-03 3.62462012e-06 3 --4.46165519e-09 1.95224874e-12 4.58990472e+04 1.63509483e+00 4 -! -! CH2 ATcT ver. 1.122, DHf298 = 429.03 0.13 kJ/mol - fit JAN17 -CH2(S) ATcT3E C 1H 2 G 200.000 6000.000 1000.00 1 - 2.86931299e+00 3.39756979e-03-1.00599964e-06 1.50562822e-10-8.61237607e-15 2 - 5.06285244e+04 5.53163503e+00 4.18489675e+00-2.16396813e-03 7.68523621e-06 3 --5.98243427e-09 1.67910304e-12 5.03923371e+04-7.17772105e-01 4 -! -! H2 ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 -H2 REFELEMENTATcT3E H 2 G 200.000 6000.000 1000.00 1 - 2.90207649e+00 8.68992581e-04-1.65864430e-07 1.90851899e-11-9.31121789e-16 2 --7.97948726e+02-8.45591320e-01 2.37694204e+00 7.73916922e-03-1.88735073e-05 3 - 1.95517114e-08-7.17095663e-12-9.21173081e+02 5.47184736e-01 4 -! -! H ATcT ver. 1.122, DHf298 = 217.998 0.000 kJ/mol - fit JAN17 -H ATcT3E H 1 G 200.000 6000.000 1000.00 1 - 2.49985211e+00 2.34582548e-07-1.16171641e-10 2.25708298e-14-1.52992005e-18 2 - 2.54738024e+04-4.45864645e-01 2.49975925e+00 6.73824499e-07 1.11807261e-09 3 --3.70192126e-12 2.14233822e-15 2.54737665e+04-4.45574009e-01 4 -! -Kr REFELEMENTg8/97 Kr 1 G 200.000 6000.000 1000.00 1 - 2.50001436e+00-2.78190281e-08 1.74071629e-11-4.31400304e-15 3.66743374e-19 2 --7.45380247e+02 5.49087778e+00 2.50000000e+00 0.00000000e+00 0.00000000e+00 3 - 0.00000000e+00 0.00000000e+00-7.45375000e+02 5.49095651e+00 4 -! -! Ar ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 -Ar REFELEMENTATcT3E Ar 1 G 200.000 6000.000 1000.00 1 - 2.49989176e+00 1.56134837e-07-7.76108557e-11 1.52928085e-14-1.05304493e-18 2 --7.45328403e+02 4.38029835e+00 2.49988611e+00 2.13037960e-07 8.97320772e-10 3 --2.31395752e-12 1.30201393e-15-7.45354481e+02 4.38024367e+00 4 -END - - -REACTIONS CAL/MOLE MOLES -! =============================================================================================================================================================================================== -! Reaction A [mol-cm-s-K] N Ea [cal/mol] Author Reference/DOI Comment -! =============================================================================================================================================================================================== -! ------------------------ -! cycloheptane/1-heptene -! ------------------------ -cC7H14 <=> 1C7H14 1.2933434E+119 -2.9793838E+001 1.4301845E+005 ! PW This study HPL (fit from VARIFLEX Oct 2019, 1400 - 2000 K) - PLOG / 1.0000000E-002 1.2933434E+119 -2.9793838E+001 1.4301845E+005 / - PLOG / 3.9473684E-002 2.3046580E+115 -2.8523683E+001 1.4299371E+005 / - PLOG / 7.8947368E-002 4.1558465E+112 -2.7649086E+001 1.4233427E+005 / - PLOG / 1.5789474E-001 2.0492785E+109 -2.6619952E+001 1.4124324E+005 / - PLOG / 3.1578947E-001 3.1939073E+105 -2.5454765E+001 1.3976032E+005 / - PLOG / 1.0000000E+000 1.1941595E+098 -2.3220165E+001 1.3640370E+005 / - PLOG / 1.0000000E+001 8.0228785E+079 -1.7863459E+001 1.2683918E+005 / - PLOG / 1.0000000E+002 3.2793985E+059 -1.1950079E+001 1.1490697E+005 / -1C7H14 <=> nC4H9 + C3H5 5.9102033E+093 -2.3195966E+001 1.0619024E+005 ! PW This study HPL (fit from VARIFLEX Oct 2019, 1200 - 1600 K) - PLOG / 1.0000000E-002 5.9102033E+093 -2.3195966E+001 1.0619024E+005 / - PLOG / 3.9473684E-002 8.4400304E+095 -2.3571814E+001 1.1012068E+005 / - PLOG / 7.8947368E-002 3.0191917E+096 -2.3612696E+001 1.1176636E+005 / - PLOG / 1.5789474E-001 3.9663795E+096 -2.3532721E+001 1.1312766E+005 / - PLOG / 3.1578947E-001 1.7474947E+096 -2.3322121E+001 1.1414871E+005 / - PLOG / 1.0000000E+000 1.9227164E+094 -2.2594445E+001 1.1486269E+005 / - PLOG / 1.0000000E+001 2.4396523E+085 -1.9776850E+001 1.1250511E+005 / - PLOG / 1.0000000E+002 2.5323568E+070 -1.5316459E+001 1.0514387E+005 / -cC7H14 + H <=> cC7H13 + H2 2.8481818E+009 2.3766487E+000 2.3874544E+004 ! Kiefer 10.1021/jp905891q (H + cC6H12)*7/6 -1C7H14 + H <=> nC4H7 + C3H6 + H2 5.0120000E+015 -5.0000000E-003 1.2900000E+004 ! Kiefer 10.1021/jp905891q combined H + 1C6H12 -cC7H13 <=> cC7H12 + H 3.0600000E+008 8.2100000E-001 3.4104300E+004 ! Manion 10.1016/j.proci.2010.06.109 (cC5H9 = cC5H8 + H)*1.4E-5 for HPL -cC7H13 <=> C3H5 + 2 C2H4 1.2080000E+011 4.1000000E-001 3.4837600E+004 ! Manion 10.1016/j.proci.2010.06.109 combined k(cC5H9 = C5H9 = C3H5 + C2H4) -cC7H12 <=> C5H8 + C2H4 4.5480000E+101 -2.5300000E+001 1.1550000E+005 ! Kiefer 10.1021/jp905891q (cC6H10 = C2H4 + C4H6)/4 -! ------------------------ -! n-butyl -! ------------------------ -nC4H9 <=> C2H5 + C2H4 1.2270000E+024 -4.0300000E+000 2.8806500E+004 ! Knyazev 10.1021/jp952229k 240 Torr - PLOG / 3.9473684E-002 1.2270000E+024 -4.0300000E+000 2.8806500E+004 / - PLOG / 7.8947368E-002 2.4550000E+024 -4.0300000E+000 2.8806513E+004 / - PLOG / 1.5789474E-001 3.1620000E+031 -6.0800000E+000 3.2573000E+004 / - PLOG / 3.1578947E-001 5.4450265E+031 -6.0500000E+000 3.3396955E+004 / -! 30 Torr = (60 Torr)*0.5 -! 60 Torr -! 120 Torr -! 240 Torr -2 nC4H9 <=> C8H18 1.8640000E+015 -1.0000000E+000 7.8700000E+001 ! Sivaramakrishnan Private communication HPL (> 60 Torr, 750 < T < 1250 K) - PLOG / 3.9473684E-002 1.8640000E+015 -1.0000000E+000 7.8700000E+001 / - PLOG / 7.8947368E-002 4.9700000E+015 -1.0000000E+000 7.8700000E+001 / -! 30 Torr = HPL*0.5 -! 60 Torr = HPL -2 nC4H9 <=> nC4H10 + 1C4H8 2.6096000E+014 -1.0000000E+000 7.8700000E+001 ! Sivaramakrishnan Private communication HPL = (nC4H9 + nC4H9 = C8H18)*0.14 (branching ratio from Gibian 10.1021/cr60285a002) - PLOG / 3.9473684E-002 2.6096000E+014 -1.0000000E+000 7.8700000E+001 / - PLOG / 7.8947368E-002 6.9580000E+014 -1.0000000E+000 7.8700000E+001 / -! 30 Torr = (nC4H9 + nC4H9 = C8H18)*0.14 (branching ratio from Gibian 10.1021/cr60285a002) -! 60 Torr = HPL -nC4H9 + H <=> 1C4H8 + H2 1.8070000E+012 0.0000000E+000 0.0000000E+000 ! Tsang 10.1063/1.555806 (nC3H7 + H = C3H6 + H2)*2/3 -nC4H9 + C2H5 <=> C6H14 6.1090000E+014 -7.0000000E-001 -3.0000000E+000 ! Klippenstein 10.1039/B515914H (ethyl+ethyl)*0.7 -nC4H9 + C2H5 <=> 1C4H8 + C2H6 4.8872000E+013 -7.0000000E-001 -3.0000000E+000 ! Gibian 10.1021/cr60285a002 (nC4H9 + C2H5 = C6H14)*0.08 -nC4H9 + C2H5 <=> nC4H10 + C2H4 3.6654000E+013 -7.0000000E-001 -3.0000000E+000 ! Gibian 10.1021/cr60285a002 (nC4H9 + C2H5 = C6H14)*0.06 -! 1-buten-4-yl -nC4H7 <=> C4H6 + H 1.2705741E+024 -4.7520000E+000 2.3777000E+004 ! Kiefer 10.1021/jp905891q 200 Torr - PLOG / 3.2894737E-002 1.2705741E+024 -4.7520000E+000 2.3777000E+004 / - PLOG / 6.5789474E-002 1.3772095E+026 -5.2210000E+000 2.5729000E+004 / - PLOG / 1.3157895E-001 1.7498467E+028 -5.7090000E+000 2.7764000E+004 / - PLOG / 1.9736842E-001 3.1550046E+029 -6.0030000E+000 2.8985000E+004 / - PLOG / 2.6315789E-001 2.6915348E+030 -6.2220000E+000 2.9890000E+004 / -! 25 Torr -! 50 Torr -! 100 Torr -! 150 Torr -! 200 Torr -nC4H7 <=> C2H4 + C2H3 2.3173946E+024 -4.8020000E+000 2.5054000E+004 ! Kiefer 10.1021/jp905891q 200 Torr - PLOG / 3.2894737E-002 2.3173946E+024 -4.8020000E+000 2.5054000E+004 / - PLOG / 6.5789474E-002 1.3520726E+026 -5.1950000E+000 2.6785000E+004 / - PLOG / 1.3157895E-001 8.4139514E+027 -5.5950000E+000 2.8575000E+004 / - PLOG / 1.9736842E-001 9.9540542E+028 -5.8360000E+000 2.9653000E+004 / - PLOG / 2.6315789E-001 5.9020108E+029 -6.0110000E+000 3.0433000E+004 / -! 25 Torr -! 50 Torr -! 100 Torr -! 150 Torr -! 200 Torr -! ------------------------ -! allyl -! ------------------------ -2 C3H5 <=> C6H10 7.0630000E+090 -2.3190000E+001 3.9215500E+004 ! Tranter 10.1021/jp402484v -2 C3H5 <=> C3H6 + aC3H4 4.4570000E+089 -2.3190000E+001 3.9215500E+004 ! Tranter 10.1021/jp402484v -C3H5 <=> aC3H4 + H 1.7619760E+058 -1.3715000E+001 7.6013000E+004 ! Kiefer 10.1021/jp905891q 200 Torr - PLOG / 3.2894737E-002 1.7619760E+058 -1.3715000E+001 7.6013000E+004 / - PLOG / 6.5789474E-002 2.5292980E+058 -1.3661000E+001 7.6765000E+004 / - PLOG / 1.3157895E-001 4.3351088E+058 -1.3628000E+001 7.7634000E+004 / - PLOG / 1.9736842E-001 8.0723503E+058 -1.3645000E+001 7.8292000E+004 / - PLOG / 2.6315789E-001 1.4859356E+059 -1.3677000E+001 7.8833000E+004 / -! 25 Torr -! 50 Torr -! 100 Torr -! 150 Torr -! 200 Torr -C3H5 + H <=> aC3H4 + H2 4.1380000E+004 2.7430000E+000 3.5910000E+003 ! Klippenstein 10.1016/j.proci.2014.05.097 -! 1E-2 bar -! 1E-1 bar -! 1E+0 bar -! 1E+1 bar -! 1E+2 bar -! 1E+3 bar = HPL -C3H5 + H <=> C3H6 2.0000000E+064 -1.5020000E+001 2.3890000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 HPL - PLOG / 9.8692327E-003 2.0000000E+064 -1.5020000E+001 2.3890000E+004 / - PLOG / 9.8692327E-002 1.4000000E+061 -1.3840000E+001 2.4846000E+004 / - PLOG / 9.8692327E-001 1.0000000E+058 -1.2700000E+001 2.5947000E+004 / - PLOG / 9.8692327E+000 1.6800000E+053 -1.1130000E+001 2.5910000E+004 / - PLOG / 9.8692327E+001 6.8900000E+044 -8.6200000E+000 2.2842000E+004 / - PLOG / 9.8692327E+002 1.5400000E+015 -3.1000000E-001 4.3500000E+002 / - DUPLICATE -! 1E-2 bar -! 1E-1 bar -! 1E+0 bar -! 1E+1 bar -! 1E+2 bar -! 1E+3 bar = HPL -C3H5 + H <=> C3H6 1.8500000E+040 -8.5900000E+000 6.4660000E+003 ! Klippenstein 10.1016/j.proci.2014.05.097 HPL - PLOG / 9.8692327E-003 1.8500000E+040 -8.5900000E+000 6.4660000E+003 / - PLOG / 9.8692327E-002 3.3700000E+034 -6.6400000E+000 5.1930000E+003 / - PLOG / 9.8692327E-001 9.0600000E+029 -5.1000000E+000 4.1720000E+003 / - PLOG / 9.8692327E+000 4.7800000E+025 -3.6800000E+000 3.1430000E+003 / - PLOG / 9.8692327E+001 1.1000000E+021 -2.1600000E+000 1.9170000E+003 / - PLOG / 9.8692327E+002 7.1300000E+011 6.5000000E-001 -6.1000000E+002 / - DUPLICATE -! 1E-2 bar -! 1E-1 bar -! 1E+0 bar -! 1E+1 bar -! 1E+2 bar -C3H5 + H <=> C2H3 + CH3 2.8000000E+036 -6.2100000E+000 2.2598000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 100 bar - PLOG / 9.8692327E-003 2.8000000E+036 -6.2100000E+000 2.2598000E+004 / - PLOG / 9.8692327E-002 3.7800000E+038 -6.6500000E+000 2.6214000E+004 / - PLOG / 9.8692327E-001 6.6800000E+037 -6.2600000E+000 2.9403000E+004 / - PLOG / 9.8692327E+000 4.6600000E+042 -7.4500000E+000 3.8323000E+004 / - PLOG / 9.8692327E+001 4.5700000E+038 -6.2100000E+000 4.0659000E+004 / - DUPLICATE -! 1E-2 bar -! 1E-1 bar -! 1E+0 bar -! 1E+1 bar -! 1E+2 bar -C3H5 + H <=> C2H3 + CH3 6.2900000E+022 -2.1700000E+000 1.5669000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 100 bar - PLOG / 9.8692327E-003 6.2900000E+022 -2.1700000E+000 1.5669000E+004 / - PLOG / 9.8692327E-002 3.7900000E+020 -1.5400000E+000 1.5995000E+004 / - PLOG / 9.8692327E-001 1.6200000E+018 -9.6000000E-001 1.6085000E+004 / - PLOG / 9.8692327E+000 3.0400000E+021 -1.8600000E+000 1.9953000E+004 / - PLOG / 9.8692327E+001 1.4200000E+011 1.0600000E+000 1.6510000E+004 / - DUPLICATE -! 1E-2 bar -! 1E-1 bar -! 1E+0 bar -! 1E+1 bar -! 1E+2 bar -! propyne/allene -aC3H4 <=> pC3H4 6.0255959E+053 -1.2180000E+001 8.4276000E+004 ! Miller 10.1021/jp0221082 10 atm - PLOG / 3.9473684E-002 6.0255959E+053 -1.2180000E+001 8.4276000E+004 / - PLOG / 1.0000000E+000 7.7624712E+039 -7.8000000E+000 7.8446000E+004 / - PLOG / 1.0000000E+001 4.7863009E+048 -1.0000000E+001 8.8685000E+004 / -! 30 Torr -! 1 atm -! 10 atm -aC3H4 <=> C3H3 + H 5.0120000E+040 -7.9700000E+000 1.0039950E+005 ! Kiefer 10.1021/jp963314a -pC3H4 <=> C3H3 + H 5.0120000E+040 -7.7100000E+000 1.0169910E+005 ! Kiefer 10.1021/jp963314a -pC3H4 + H <=> C2H2 + CH3 1.3180000E+005 2.5000000E+000 9.9960000E+002 ! Kawano 10.1002/kin.550210805 -aC3H4 + H <=> C3H3 + H2 5.0120000E+006 2.0000000E+000 5.9994000E+003 ! Kiefer 10.1021/jp963314a estimate -pC3H4 + H <=> C3H3 + H2 1.9950000E+014 0.0000000E+000 1.4999400E+004 ! Kiefer 10.1021/jp963314a estimate -! propene -C3H6 + H <=> iC3H7 1.2880000E+013 0.0000000E+000 1.5600000E+003 ! Tsang 10.1021/ie00001a001 -C3H6 + H <=> nC3H7 1.2880000E+013 0.0000000E+000 3.3007000E+003 ! Tsang 10.1021/ie00001a001 -C3H6 + H <=> C3H5 + H2 1.6980000E+005 2.5000000E+000 2.4999000E+003 ! Tsang 10.1021/ie00001a001 -nC3H7 <=> iC3H7 3.5480000E+010 8.8000000E-001 3.7299800E+004 ! Tsang 10.1021/ie00001a001 -nC3H7 <=> C2H4 + CH3 1.2020000E+013 0.0000000E+000 3.0199500E+004 ! Tsang 10.1021/ie00001a001 -2 C3H3 <=> C6H6 1.9630000E+065 -1.5300000E+001 3.5149700E+004 ! Tranter 10.1016/j.proci.2010.05.030 -! ------------------------ -! methyl -! ------------------------ -C2H6 (+M) <=> 2 CH3 (+M) 8.0300000E+028 -3.5200000E+000 9.5346000E+004 ! Tranter 10.1021/jp903716f - LOW / 2.8000000E+072 -1.5100000E+001 1.0774500E+005 / - TROE / 5.5700000E-001 2.9300000E+002 6.3700000E+002 3.6000000E+003 / - C2H2/ 1.000/ C2H4/ 1.000/ CH4/ 1.000/ H2/ 1.000/ -C2H6 + H <=> C2H5 + H2 5.4950000E+002 3.5000000E+000 5.1667000E+003 ! Tsang 10.1063/1.555759 -C2H6 + CH3 <=> C2H5 + CH4 5.4830000E-001 4.0000000E+000 8.2866000E+003 ! Kiefer 10.1016/j.proci.2004.08.215 -2 C2H5 <=> C2H6 + C2H4 1.4220000E+014 -7.0000000E-001 3.0000000E+000 ! Shafir 10.1021/jp034876e BR = 14% -2 C2H5 <=> C4H10 8.7300000E+014 -7.0000000E-001 3.0000000E+000 ! Klippenstein 10.1039/B515914H -nC3H7 + CH3 <=> 2 C2H5 2.2390000E+013 -3.2000000E-001 0.0000000E+000 ! GRI-Mech -C2H5 + H + M <=> C2H6 + M 1.0000000E+041 -7.0800000E+000 6.6850000E+003 ! GRI-Mech -C2H5 + H <=> C2H4 + H2 1.0000000E+013 0.0000000E+000 0.0000000E+000 ! Bowman 10.1002/kin.550271205 -C3H8 <=> C2H5 + CH3 4.5710000E+081 -1.9160000E+001 1.1943090E+005 ! Kiefer 10.1021/j100226a025 -2 CH3 <=> C2H5 + H 5.3950000E+013 0.0000000E+000 1.6054600E+004 ! Michael 10.1016/S0082-0784(06)80703-4 -C2H4 + H <=> C2H3 + H2 2.3440000E+002 3.6200000E+000 1.1267400E+004 ! Baulch 10.1063/1.1748524 -C2H4 + M <=> C2H2 + H2 + M 2.0420000E+017 0.0000000E+000 7.8272000E+004 ! Baulch 10.1063/1.1748524 -C2H4 + M <=> C2H3 + H + M 2.5880000E+017 0.0000000E+000 9.6580100E+004 ! Baulch 10.1063/1.1748524 -C2H5 + CH3 <=> C2H4 + CH4 1.1750000E+004 2.4500000E+000 -2.9192000E+003 ! Baulch 10.1063/1.1748524 -C2H4 + H <=> C2H5 1.5000000E+039 -8.5500000E+000 1.0244000E+004 ! Tranter 10.1002/kin.20601 123 Torr - PLOG / 3.9473684E-002 1.5000000E+039 -8.5500000E+000 1.0244000E+004 / - PLOG / 7.2368421E-002 3.0000000E+039 -8.5500000E+000 1.0244000E+004 / - PLOG / 1.6184211E-001 6.7600000E+040 -8.7900000E+000 1.1561600E+004 / -! 30 Torr = (55 Torr)*0.5 -! 55 Torr -! 123 Torr -C2H3 + H <=> C2H2 + H2 4.2170000E+013 0.0000000E+000 0.0000000E+000 ! Baulch 10.1063/1.1748524 -CH4 + M <=> CH3 + H + M 1.6560000E+047 -8.0000000E+000 1.2146980E+005 ! Baulch 10.1063/1.1748524 -C2H2 + H <=> C2H3 1.1300000E+030 -5.9200000E+000 5.8921000E+003 ! Miller 10.1021/jp040287c -CH4 + H <=> CH3 + H2 4.0740000E+003 3.1600000E+000 8.7536000E+003 ! Michael 10.1002/kin.1064 -CH3 + CH2(T) <=> C2H4 + H 1.1750000E+015 -3.4000000E-001 1.5300000E+002 ! Harding 10.1021/jp0736950 -CH4 + CH2(T) <=> 2 CH3 2.4550000E+006 2.0000000E+000 8.2707000E+003 ! Bowman 10.1002/kin.550271205 -CH2(S) + H2 <=> CH3 + H 6.3100000E+013 0.0000000E+000 0.0000000E+000 ! Baulch 10.1063/1.1748524 -CH3 + M <=> CH2(T) + H + M 1.0000000E+016 0.0000000E+000 9.0610500E+004 ! Baulch 10.1063/1.1748524 -CH4 + CH2(S) <=> 2 CH3 1.6000000E+013 0.0000000E+000 -5.7030000E+002 ! Bowman 10.1002/kin.550271205 -CH3 + CH2(S) <=> C2H4 + H 1.1990000E+013 0.0000000E+000 -5.7030000E+002 ! Bowman 10.1002/kin.550271205 -CH2(S) + M <=> CH2(T) + M 1.0000000E+013 0.0000000E+000 6.0010000E+002 ! Bowman 10.1002/kin.550271205 -C2H6 + CH2(S) <=> C2H5 + CH3 3.9810000E+013 0.0000000E+000 -5.5050000E+002 ! Bowman 10.1002/kin.550271205 -2 CH2(T) <=> C2H2 + H2 7.0790000E+013 0.0000000E+000 0.0000000E+000 ! Bowman 10.1002/kin.550271205 -CH2(T) + H2 <=> CH3 + H 3.9810000E+005 2.0000000E+000 7.2294000E+003 ! Bowman 10.1002/kin.550271205 -2 H + M <=> H2 + M 1.0000000E+018 -1.0000000E+000 0.0000000E+000 ! Baulch 10.1063/1.1748524 -END \ No newline at end of file diff --git a/Example/Mechanism/Cycloheptane - Opt 2.mech b/Example/Mechanism/Cycloheptane - Opt 2.mech deleted file mode 100644 index 0b36ae1..0000000 --- a/Example/Mechanism/Cycloheptane - Opt 2.mech +++ /dev/null @@ -1,474 +0,0 @@ -! Ring opening in cycloheptane and dissociation of 1-heptene at high temperatures -! Travis Sikes, Kirsten Bell Burdett, Raymond L. Speth, C. Franklin Goldsmith, Raghu Sivaramakrishnan, and Robert S. Tranter -! Proc. Combust. Inst. 38, 2021 -! -! -! -! Ring opening in cycloheptane and dissociation of 1-heptene at high temperatures -! Travis Sikes, Kirsten Bell Burdett, Raymond L. Speth, C. Franklin Goldsmith, Raghu Sivaramakrishnan, and Robert S. Tranter -! Proc. Combust. Inst. 38, 2021 -! -! Thermo is from Burcat Oct 2019 unless otherwise noted -! -! Chemkin file converted from Cantera solution object -! - -ELEMENTS -C H O Kr Ar -END - - -SPECIES -C8H18 ! n-octane TVMXDCGIABBOFY-UHFFFAOYSA-N InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3 -cC7H14 ! cycloheptane DMEGYFMYUHOHGS-UHFFFAOYSA-N InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2 -1C7H14 ! 1-heptene ZGEGCLOFRBLKSE-UHFFFAOYSA-N InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3 -cC7H13 ! cycloheptyl HXCKCCRKGXHOBK-UHFFFAOYSA-N InChI=1S/C7H13/c1-2-4-6-7-5-3-1/h1H,2-7H2 -cC7H12 ! cycloheptene ZXIJMRYMVAMXQP-UHFFFAOYSA-N InChI=1S/C7H12/c1-2-4-6-7-5-3-1/h1-2H,3-7H2 -C6H14 ! n-hexane VLKZOEOYAKHREP-UHFFFAOYSA-N InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 -C6H10 ! 1,5-hexadiene PYGSKMBEVAICCR-UHFFFAOYSA-N InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 -C6H6 ! benzene UHOVQNZJYSORNB-UHFFFAOYSA-N InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H -C5H8 ! 1,4-pentadiene QYZLKGVUSQXAMU-UHFFFAOYSA-N InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2 -nC4H10 ! n-butane IJDNQMDRQITEOD-UHFFFAOYSA-N InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3 -C4H10 ! isobutane NNPPMTNAJDCUHE-UHFFFAOYSA-N InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3 -nC4H9 ! n-butyl WPWHSFAFEBZWBB-UHFFFAOYSA-N InChI=1S/C4H9/c1-3-4-2/h1,3-4H2,2H3 -1C4H8 ! 1-butene VXNZUUAINFGPBY-UHFFFAOYSA-N InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3 -nC4H7 ! 1-buten-4-yl UHURJXXAXXMMLW-UHFFFAOYSA-N InChI=1S/C4H7/c1-3-4-2/h3H,1-2,4H2 -C4H6 ! 1,3-butadiene KAKZBPTYRLMSJV-UHFFFAOYSA-N InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 -C3H8 ! propane ATUOYWHBWRKTHZ-UHFFFAOYSA-N InChI=1S/C3H8/c1-3-2/h3H2,1-2H3 -nC3H7 ! n-propyl OCBFFGCSTGGPSQ-UHFFFAOYSA-N InChI=1S/C3H7/c1-3-2/h1,3H2,2H3 -iC3H7 ! iso-propyl HNUALPPJLMYHDK-UHFFFAOYSA-N InChI=1S/C3H7/c1-3-2/h3H,1-2H3 -C3H6 ! propene QQONPFPTGQHPMA-UHFFFAOYSA-N InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3 -C3H5 ! allyl RMRFFCXPLWYOOY-UHFFFAOYSA-N InChI=1S/C3H5/c1-3-2/h3H,1-2H2 -aC3H4 ! allene IYABWNGZIDDRAK-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1-2H2 -pC3H4 ! propyne MWWATHDPGQKSAR-UHFFFAOYSA-N InChI=1S/C3H4/c1-3-2/h1H,2H3 -C3H3 ! propargyl DITHIFQMPPCBCU-UHFFFAOYSA-N InChI=1S/C3H3/c1-3-2/h1H,2H2 -C2H6 ! ethane OTMSDBZUPAUEDD-UHFFFAOYSA-N InChI=1S/C2H6/c1-2/h1-2H3 -C2H5 ! ethyl QUPDWYMUPZLYJZ-UHFFFAOYSA-N InChI=1S/C2H5/c1-2/h1H2,2H3 -C2H4 ! ethylene VGGSQFUCUMXWEO-UHFFFAOYSA-N InChI=1S/C2H4/c1-2/h1-2H2 -C2H3 ! vinyl ORGHESHFQPYLAO-UHFFFAOYSA-N InChI=1S/C2H3/c1-2/h1H,2H2 -C2H2 ! acetylene HSFWRNGVRCDJHI-UHFFFAOYSA-N InChI=1S/C2H2/c1-2/h1-2H -CH4 ! methane VNWKTOKETHGBQD-UHFFFAOYSA-N InChI=1S/CH4/h1H4 -CH3 ! methyl WCYWZMWISLQXQU-UHFFFAOYSA-N InChI=1S/CH3/h1H3 -CH2(T) ! methylene - triplet HZVOZRGWRWCICA-UHFFFAOYSA-N InChI=1S/CH2/h1H2 -CH2(S) ! methylene - singlet HZVOZRGWRWCICA-UHFFFAOYSA-N InChI=1S/CH2/h1H2 -H2 ! hydrogen UFHFLCQGNIYNRP-UHFFFAOYSA-N InChI=1S/H2/h1H -H ! hydrogen-atom YZCKVEUIGOORGS-UHFFFAOYSA-N InChI=1S/H -Kr ! krypton DNNSSWSSYDEUBZ-UHFFFAOYSA-N InChI=1S/Kr -Ar ! argon XKRFYHLGVUSROY-UHFFFAOYSA-N InChI=1S/Ar -END - - -THERMO ALL - 300.000 1000.000 6000.000 -! -C8H18 n-octaneP4/85 C 8H 18 G 200.000 6000.000 1000.00 1 - 2.09430708e+01 4.41691018e-02-1.53261633e-05 2.30544803e-09-1.29765727e-13 2 --3.55755088e+04-8.10637726e+01 1.25245480e+01-1.01018826e-02 2.21992610e-04 3 --2.84863722e-07 1.12410138e-10-2.98434398e+04-1.97109989e+01 4 -! -cC7H14 cycloheptane4/13 C 7H 14 G 200.000 6000.000 1000.00 1 - 1.22986751e+01 4.34365917e-02-1.56292934e-05 2.52577071e-09-1.51308448e-13 2 --2.16274949e+04-4.64685857e+01 5.18959333e+00-4.35875751e-03 1.85923949e-04 3 --2.37487354e-07 9.32130049e-11-1.64747342e+04 6.32123586e+00 4 -! -1C7H14 1-hepteneP4/87 C 7H 14 G 200.000 6000.000 1000.00 1 - 2.00329343e+01 3.01875580e-02-9.96912897e-06 1.59376458e-09-9.64314031e-14 2 --1.70512608e+04-7.66778730e+01 8.70539860e+00 2.80074488e-03 1.55206000e-04 3 --2.09014025e-07 8.40505778e-11-1.12661494e+04-4.46493550e+00 4 -! -cC7H13 cyheptanylT11/06 C 7H 13 G 200.000 6000.000 1000.00 1 - 1.31617406e+01 3.99782375e-02-1.43822325e-05 2.32397677e-09-1.39209742e-13 2 - 1.65726734e+03-4.85663807e+01 5.08194959e+00 3.18392986e-03 1.58330877e-04 3 --2.08396268e-07 8.27420243e-11 6.66699015e+03 7.20436454e+00 4 -! -cC7H12 cy-hepteneT11/06 C 7H 12 G 200.000 6000.000 1000.00 1 - 1.38899362e+01 3.72244039e-02-1.35249550e-05 2.19988887e-09-1.32378631e-13 2 --8.85338254e+03-5.56568401e+01 2.57380844e+00 1.43453380e-02 1.36079279e-04 3 --1.91237136e-07 7.78956054e-11-3.21214056e+03 1.55611621e+01 4 -! -C6H14 n-hexaneg6/01 C 6H 14 G 200.000 6000.000 1000.00 1 - 1.95158086e+01 2.67753942e-02-7.49783741e-06 1.19510646e-09-7.51957473e-14 2 --2.94362466e+04-7.74895497e+01 9.87121167e+00-9.36699002e-03 1.69887865e-04 3 --2.15019520e-07 8.45407091e-11-2.37185495e+04-1.24999353e+01 4 -! -C6H10 1,5hexadienATcT3E C 6H 10 G 200.000 6000.000 1000.00 1 - 1.22317520e+01 3.01091787e-02-1.01167788e-05 1.63330847e-09-9.76668916e-14 2 - 3.74944662e+03-3.74271376e+01 6.37346332e+00 8.42476117e-03 9.96758637e-05 3 --1.35645604e-07 5.49313088e-11 7.16632943e+03 1.83097679e+00 4 -! -C6H6 benzeneg6/01 C 6H 6 G 200.000 6000.000 1000.00 1 - 1.10809576e+01 2.07176746e-02-7.52145991e-06 1.22320984e-09-7.36091279e-14 2 - 4.30641035e+03-4.00413310e+01 5.04818632e-01 1.85020642e-02 7.38345881e-05 3 --1.18135741e-07 5.07210429e-11 8.55247913e+03 2.16412893e+01 4 -! -! C5H8 download from Burcat Oct 2019. USe for 1,4-pentadiene -C5H8 1,3PentadiA12/04 C 5H 8 G 200.000 6000.000 1000.00 1 - 1.06253702e+01 2.34322094e-02-8.61216410e-06 1.40664328e-09-8.47997015e-14 2 - 4.64864607e+03-3.18725934e+01 3.47443097e+00 1.48104285e-02 6.38218646e-05 3 --9.32324174e-08 3.78929523e-11 8.03001422e+03 1.19810267e+01 4 -! -nC4H10 n-butaneg12/00 C 4H 10 G 200.000 6000.000 1000.00 1 - 9.44547835e+00 2.57856620e-02-9.23613194e-06 1.48631762e-09-8.87891206e-14 2 --2.01383773e+04-2.63477585e+01 6.14474013e+00 1.64500242e-04 9.67848789e-05 3 --1.25486208e-07 4.97846257e-11-1.75989467e+04-1.08058878e+00 4 -! -C4H10 isobutaneg8/00 C 4H 10 G 200.000 6000.000 1000.00 1 - 9.76991697e+00 2.54997141e-02-9.14142587e-06 1.47328201e-09-8.80799697e-14 2 --2.14052667e+04-3.00329670e+01 4.45479140e+00 8.26058864e-03 8.29886433e-05 3 --1.14647616e-07 4.64569994e-11-1.84593929e+04 4.92740653e+00 4 -! -nC4H9 n-butylT7/04 C 4H 9 G 200.000 6000.000 1000.00 1 - 8.97401527e+00 2.39704154e-02-8.48703645e-06 1.35644127e-09-8.06234913e-14 2 - 5.19161526e+03-2.31075609e+01 4.73737837e+00 9.69051565e-03 6.63846383e-05 3 --9.24799302e-08 3.74006099e-11 7.57382332e+03 4.91063455e+00 4 -! -1C4H8 1-buteneT05/09 C 4H 8 G 200.000 6000.000 1000.00 1 - 7.86795262e+00 2.24448843e-02-8.07705438e-06 1.30179988e-09-7.77958472e-14 2 --4.23853340e+03-1.65662549e+01 5.13226136e+00 5.33862838e-03 6.02928960e-05 3 --7.60364685e-08 2.87324693e-11-2.16718358e+03 3.82936810e+00 4 -! -nC4H7 tt-1buten-T05/04 C 4H 7 G 200.000 6000.000 1000.00 1 - 8.15646382e+00 1.90308835e-02-6.73262214e-06 1.07333098e-09-6.36886441e-14 2 - 2.55826427e+04-1.61428872e+01 4.19857522e+00 1.19616999e-02 4.23864923e-05 3 --6.30299109e-08 2.59475110e-11 2.75256555e+04 8.57181248e+00 4 -! -C4H6 1,3-butadienT05/04 C 4H 6 G 200.000 6000.000 1000.00 1 - 7.62637466e+00 1.72523403e-02-6.09184911e-06 9.70800102e-10-5.76169721e-14 2 - 9.55306395e+03-1.48325259e+01 4.10599669e+00 5.05575563e-03 5.83885454e-05 3 --8.05950198e-08 3.27447711e-11 1.15092468e+04 8.42978067e+00 4 -! -C3H8 propaneg2/00 C 3H 8 G 200.000 6000.000 1000.00 1 - 6.66919760e+00 2.06108751e-02-7.36512349e-06 1.18434262e-09-7.06914630e-14 2 --1.62754066e+04-1.31943379e+01 4.21093013e+00 1.70886504e-03 7.06530164e-05 3 --9.20060565e-08 3.64618453e-11-1.43810883e+04 5.61004451e+00 4 -! -nC3H7 n-propylA5/05 C 3H 7 G 200.000 6000.000 1000.00 1 - 6.49636579e+00 1.77337992e-02-6.24898046e-06 9.95389495e-10-5.90199770e-14 2 - 8.85973885e+03-8.56389710e+00 4.08211458e+00 5.23240341e-03 5.13554466e-05 3 --6.99343598e-08 2.81819493e-11 1.04074558e+04 8.39534919e+00 4 -! -iC3H7 i-propylA5/05 C 3H 7 G 200.000 6000.000 1000.00 1 - 5.30597255e+00 1.89854588e-02-6.74315384e-06 1.07993730e-09-6.42785036e-14 2 - 7.78748910e+03-2.23233935e+00 5.47421257e+00-8.42536682e-03 8.04607759e-05 3 --9.49287824e-08 3.59830971e-11 9.04939013e+03 3.40542323e+00 4 -! -C3H6 propyleneg2/00 C 3H 6 G 200.000 6000.000 1000.00 1 - 6.03870234e+00 1.62963931e-02-5.82130800e-06 9.35936829e-10-5.58603143e-14 2 --7.41715057e+02-8.43825992e+00 3.83464468e+00 3.29078952e-03 5.05228001e-05 3 --6.66251176e-08 2.63707473e-11 7.88717123e+02 7.53408013e+00 4 -! -C3H5 allylsymetT5/14 C 3H 5 G 200.000 6000.000 1000.00 1 - 6.74633155e+00 1.31071760e-02-4.60059113e-06 7.31029510e-10-4.32759674e-14 2 - 1.71151431e+04-1.25248814e+01 1.65533607e+00 1.63688750e-02 2.10544223e-05 3 --4.24018394e-08 1.92638759e-11 1.89454047e+04 1.61040987e+01 4 -! -aC3H4 alleneL8/89 C 3H 4 G 200.000 6000.000 1000.00 1 - 6.31687220e+00 1.11337280e-02-3.96293780e-06 6.35642380e-10-3.78755400e-14 2 - 2.01174950e+04-1.09957660e+01 2.61304450e+00 1.21225750e-02 1.85398800e-05 3 --3.45251490e-08 1.53350790e-11 2.15415670e+04 1.02261390e+01 4 -! -pC3H4 propyneT2/90 C 3H 4 G 200.000 6000.000 1000.00 1 - 6.02524000e+00 1.13365420e-02-4.02233910e-06 6.43760630e-10-3.82996350e-14 2 - 1.96209420e+04-8.60437850e+00 2.68038690e+00 1.57996510e-02 2.50705960e-06 3 --1.36576230e-08 6.61542850e-12 2.08023740e+04 9.87693510e+00 4 -! -C3H3 propargylT7/11 C 3H 3 G 200.000 6000.000 1000.00 1 - 7.14221719e+00 7.61902211e-03-2.67460030e-06 4.24914904e-10-2.51475443e-14 2 - 3.95709594e+04-1.25848690e+01 1.35110873e+00 3.27411291e-02-4.73827407e-05 3 - 3.76310220e-08-1.18541128e-11 4.07679941e+04 1.52058598e+01 4 -! -! C2H6 ATcT ver. 1.122, DHf298 = -83.91 0.14 kJ/mol - fit JAN17 -C2H6 ethaneATcT3E C 2H 6 G 200.000 6000.000 1000.00 1 - 3.97869303e+00 1.54586738e-02-5.37526584e-06 8.59586664e-10-5.11297726e-14 2 --1.24445501e+04-6.27169623e-01 4.14633324e+00-4.42384448e-03 5.70675847e-05 3 --6.76419283e-08 2.57224127e-11-1.15145444e+04 3.26635850e+00 4 -! -! CH3CH2 ATcT ver. 1.122, DHf298 = 119.86 0.28 kJ/mol - fit JAN17 -C2H5 ethylradicATcT3E C 2H 5 G 200.000 6000.000 1000.00 1 - 4.41716986e+00 1.22704143e-02-4.34557774e-06 6.94962736e-10-4.13530760e-14 2 - 1.21467900e+04-3.87435311e-01 4.11105107e+00-2.63843875e-03 4.60475495e-05 3 --5.64273193e-08 2.19027735e-11 1.30013714e+04 4.99417675e+00 4 -! -! C2H4 ATcT ver. 1.122, DHf298 = 52.45 0.13 kJ/mol - fit JAN17 -C2H4 ethyleneATcT3E C 2H 4 G 200.000 6000.000 1000.00 1 - 4.14446010e+00 1.02648277e-02-3.61246996e-06 5.74008727e-10-3.39295896e-14 2 - 4.19059383e+03-1.14778318e+00 3.65150713e+00-5.35067462e-03 5.16486118e-05 3 --6.36868930e-08 2.50743457e-11 5.11450775e+03 5.38560851e+00 4 -! -! C2H3 ATcT ver. 1.122, DHf298 = 296.91 0.33 kJ/mol - fit JAN17 -C2H3 vinylradiATcT3E C 2H 3 G 200.000 6000.000 1000.00 1 - 4.37211201e+00 7.46869010e-03-2.64715570e-06 4.22753257e-10-2.44958401e-14 2 - 3.38051964e+04 4.28771726e-01 3.12502174e+00 2.35136801e-03 2.36803425e-05 3 --3.35092391e-08 1.39444106e-11 3.45243318e+04 8.81537658e+00 4 -! -! HCCH ATcT ver. 1.122, DHf298 = 228.27 0.13 kJ/mol - fit JAN17 -C2H2 acetyleneATcT3E C 2H 2 G 200.000 6000.000 1000.00 1 - 4.66165760e+00 4.88861739e-03-1.61257351e-06 2.48284097e-10-1.39736824e-14 2 - 2.57695270e+04-4.01062351e+00 6.26263508e-01 2.47263532e-02-3.89555894e-05 3 - 3.16484975e-08-9.87351295e-12 2.64555796e+04 1.46968104e+01 4 -! -! CH4 ATcT ver. 1.122, DHf298 = -74.519 0.057 kJ/mol - fit JAN17 -CH4 ATcT3E C 1H 4 G 200.000 6000.000 1000.00 1 - 1.68377091e+00 1.00130251e-02-3.31267639e-06 5.30233546e-10-3.13372430e-14 2 --1.00187792e+04 9.71477402e+00 5.00701913e+00-1.26484158e-02 4.66821073e-05 3 --4.59210565e-08 1.57633618e-11-1.02223522e+04-4.04227377e+00 4 -! -! CH3 ATcT ver. 1.122, DHf298 = 146.374 0.080 kJ/mol - fit JAN17 -CH3 ATcT3E C 1H 3 G 200.000 6000.000 1000.00 1 - 2.92198336e+00 5.37478625e-03-1.99748367e-06 2.97584806e-10-1.71860088e-14 2 - 1.65446753e+04 5.25396822e+00 3.61264389e+00 3.09209041e-03 9.25474611e-07 3 --1.65776770e-09 6.07243533e-13 1.63849955e+04 1.79994780e+00 4 -! -! CH2 ATcT ver. 1.122, DHf298 = 391.52 0.12 kJ/mol - fit JAN17 -CH2(T) ATcT3E C 1H 2 G 200.000 6000.000 1000.00 1 - 2.81412990e+00 3.79513443e-03-7.38424949e-07 7.19948955e-11-2.63188525e-15 2 - 4.61859709e+04 6.52945537e+00 3.74842895e+00 1.07655977e-03 3.62462012e-06 3 --4.46165519e-09 1.95224874e-12 4.58990472e+04 1.63509483e+00 4 -! -! CH2 ATcT ver. 1.122, DHf298 = 429.03 0.13 kJ/mol - fit JAN17 -CH2(S) ATcT3E C 1H 2 G 200.000 6000.000 1000.00 1 - 2.86931299e+00 3.39756979e-03-1.00599964e-06 1.50562822e-10-8.61237607e-15 2 - 5.06285244e+04 5.53163503e+00 4.18489675e+00-2.16396813e-03 7.68523621e-06 3 --5.98243427e-09 1.67910304e-12 5.03923371e+04-7.17772105e-01 4 -! -! H2 ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 -H2 REFELEMENTATcT3E H 2 G 200.000 6000.000 1000.00 1 - 2.90207649e+00 8.68992581e-04-1.65864430e-07 1.90851899e-11-9.31121789e-16 2 --7.97948726e+02-8.45591320e-01 2.37694204e+00 7.73916922e-03-1.88735073e-05 3 - 1.95517114e-08-7.17095663e-12-9.21173081e+02 5.47184736e-01 4 -! -! H ATcT ver. 1.122, DHf298 = 217.998 0.000 kJ/mol - fit JAN17 -H ATcT3E H 1 G 200.000 6000.000 1000.00 1 - 2.49985211e+00 2.34582548e-07-1.16171641e-10 2.25708298e-14-1.52992005e-18 2 - 2.54738024e+04-4.45864645e-01 2.49975925e+00 6.73824499e-07 1.11807261e-09 3 --3.70192126e-12 2.14233822e-15 2.54737665e+04-4.45574009e-01 4 -! -Kr REFELEMENTg8/97 Kr 1 G 200.000 6000.000 1000.00 1 - 2.50001436e+00-2.78190281e-08 1.74071629e-11-4.31400304e-15 3.66743374e-19 2 --7.45380247e+02 5.49087778e+00 2.50000000e+00 0.00000000e+00 0.00000000e+00 3 - 0.00000000e+00 0.00000000e+00-7.45375000e+02 5.49095651e+00 4 -! -! Ar ATcT ver. 1.122, DHf298 = 0.000 0.000 kJ/mol - fit JAN17 -Ar REFELEMENTATcT3E Ar 1 G 200.000 6000.000 1000.00 1 - 2.49989176e+00 1.56134837e-07-7.76108557e-11 1.52928085e-14-1.05304493e-18 2 --7.45328403e+02 4.38029835e+00 2.49988611e+00 2.13037960e-07 8.97320772e-10 3 --2.31395752e-12 1.30201393e-15-7.45354481e+02 4.38024367e+00 4 -END - - -REACTIONS CAL/MOLE MOLES -! =============================================================================================================================================================================================== -! Reaction A [mol-cm-s-K] N Ea [cal/mol] Author Reference/DOI Comment -! =============================================================================================================================================================================================== -! ------------------------ -! cycloheptane/1-heptene -! ------------------------ -cC7H14 <=> 1C7H14 1.2933434E+119 -2.9793838E+001 1.4301845E+005 ! PW This study HPL (fit from VARIFLEX Oct 2019, 1400 - 2000 K) - PLOG / 1.0000000E-002 1.2933434E+119 -2.9793838E+001 1.4301845E+005 / - PLOG / 3.9473684E-002 2.3046580E+115 -2.8523683E+001 1.4299371E+005 / - PLOG / 7.8947368E-002 4.1558465E+112 -2.7649086E+001 1.4233427E+005 / - PLOG / 1.5789474E-001 2.0492785E+109 -2.6619952E+001 1.4124324E+005 / - PLOG / 3.1578947E-001 3.1939073E+105 -2.5454765E+001 1.3976032E+005 / - PLOG / 1.0000000E+000 1.1941595E+098 -2.3220165E+001 1.3640370E+005 / - PLOG / 1.0000000E+001 8.0228785E+079 -1.7863459E+001 1.2683918E+005 / - PLOG / 1.0000000E+002 3.2793985E+059 -1.1950079E+001 1.1490697E+005 / -1C7H14 <=> nC4H9 + C3H5 5.9102033E+093 -2.3195966E+001 1.0619024E+005 ! PW This study HPL (fit from VARIFLEX Oct 2019, 1200 - 1600 K) - PLOG / 1.0000000E-002 5.9102033E+093 -2.3195966E+001 1.0619024E+005 / - PLOG / 3.9473684E-002 8.4400304E+095 -2.3571814E+001 1.1012068E+005 / - PLOG / 7.8947368E-002 3.0191917E+096 -2.3612696E+001 1.1176636E+005 / - PLOG / 1.5789474E-001 3.9663795E+096 -2.3532721E+001 1.1312766E+005 / - PLOG / 3.1578947E-001 1.7474947E+096 -2.3322121E+001 1.1414871E+005 / - PLOG / 1.0000000E+000 1.9227164E+094 -2.2594445E+001 1.1486269E+005 / - PLOG / 1.0000000E+001 2.4396523E+085 -1.9776850E+001 1.1250511E+005 / - PLOG / 1.0000000E+002 2.5323568E+070 -1.5316459E+001 1.0514387E+005 / -cC7H14 + H <=> cC7H13 + H2 2.8481818E+009 2.5837310E+000 2.7235824E+004 ! Kiefer 10.1021/jp905891q (H + cC6H12)*7/6 -1C7H14 + H <=> nC4H7 + C3H6 + H2 5.0120000E+015 -5.0000000E-003 1.2900000E+004 ! Kiefer 10.1021/jp905891q combined H + 1C6H12 -cC7H13 <=> cC7H12 + H 3.0600000E+008 8.2100000E-001 3.4104300E+004 ! Manion 10.1016/j.proci.2010.06.109 (cC5H9 = cC5H8 + H)*1.4E-5 for HPL -cC7H13 <=> C3H5 + 2 C2H4 1.2080000E+011 4.1000000E-001 3.4837600E+004 ! Manion 10.1016/j.proci.2010.06.109 combined k(cC5H9 = C5H9 = C3H5 + C2H4) -cC7H12 <=> C5H8 + C2H4 4.5480000E+101 -2.5300000E+001 1.1550000E+005 ! Kiefer 10.1021/jp905891q (cC6H10 = C2H4 + C4H6)/4 -! ------------------------ -! n-butyl -! ------------------------ -nC4H9 <=> C2H5 + C2H4 1.2270000E+024 -4.0300000E+000 2.8806500E+004 ! Knyazev 10.1021/jp952229k 240 Torr - PLOG / 3.9473684E-002 1.2270000E+024 -4.0300000E+000 2.8806500E+004 / - PLOG / 7.8947368E-002 2.4550000E+024 -4.0300000E+000 2.8806513E+004 / - PLOG / 1.5789474E-001 3.1620000E+031 -6.0800000E+000 3.2573000E+004 / - PLOG / 3.1578947E-001 5.4450265E+031 -6.0500000E+000 3.3396955E+004 / -! 30 Torr = (60 Torr)*0.5 -! 60 Torr -! 120 Torr -! 240 Torr -2 nC4H9 <=> C8H18 1.8640000E+015 -1.0000000E+000 7.8700000E+001 ! Sivaramakrishnan Private communication HPL (> 60 Torr, 750 < T < 1250 K) - PLOG / 3.9473684E-002 1.8640000E+015 -1.0000000E+000 7.8700000E+001 / - PLOG / 7.8947368E-002 4.9700000E+015 -1.0000000E+000 7.8700000E+001 / -! 30 Torr = HPL*0.5 -! 60 Torr = HPL -2 nC4H9 <=> nC4H10 + 1C4H8 2.6096000E+014 -1.0000000E+000 7.8700000E+001 ! Sivaramakrishnan Private communication HPL = (nC4H9 + nC4H9 = C8H18)*0.14 (branching ratio from Gibian 10.1021/cr60285a002) - PLOG / 3.9473684E-002 2.6096000E+014 -1.0000000E+000 7.8700000E+001 / - PLOG / 7.8947368E-002 6.9580000E+014 -1.0000000E+000 7.8700000E+001 / -! 30 Torr = (nC4H9 + nC4H9 = C8H18)*0.14 (branching ratio from Gibian 10.1021/cr60285a002) -! 60 Torr = HPL -nC4H9 + H <=> 1C4H8 + H2 1.8070000E+012 0.0000000E+000 0.0000000E+000 ! Tsang 10.1063/1.555806 (nC3H7 + H = C3H6 + H2)*2/3 -nC4H9 + C2H5 <=> C6H14 6.1090000E+014 -7.0000000E-001 -3.0000000E+000 ! Klippenstein 10.1039/B515914H (ethyl+ethyl)*0.7 -nC4H9 + C2H5 <=> 1C4H8 + C2H6 4.8872000E+013 -7.0000000E-001 -3.0000000E+000 ! Gibian 10.1021/cr60285a002 (nC4H9 + C2H5 = C6H14)*0.08 -nC4H9 + C2H5 <=> nC4H10 + C2H4 3.6654000E+013 -7.0000000E-001 -3.0000000E+000 ! Gibian 10.1021/cr60285a002 (nC4H9 + C2H5 = C6H14)*0.06 -! 1-buten-4-yl -nC4H7 <=> C4H6 + H 1.2705741E+024 -4.7520000E+000 2.3777000E+004 ! Kiefer 10.1021/jp905891q 200 Torr - PLOG / 3.2894737E-002 1.2705741E+024 -4.7520000E+000 2.3777000E+004 / - PLOG / 6.5789474E-002 1.3772095E+026 -5.2210000E+000 2.5729000E+004 / - PLOG / 1.3157895E-001 1.7498467E+028 -5.7090000E+000 2.7764000E+004 / - PLOG / 1.9736842E-001 3.1550046E+029 -6.0030000E+000 2.8985000E+004 / - PLOG / 2.6315789E-001 2.6915348E+030 -6.2220000E+000 2.9890000E+004 / -! 25 Torr -! 50 Torr -! 100 Torr -! 150 Torr -! 200 Torr -nC4H7 <=> C2H4 + C2H3 2.3173946E+024 -4.8020000E+000 2.5054000E+004 ! Kiefer 10.1021/jp905891q 200 Torr - PLOG / 3.2894737E-002 2.3173946E+024 -4.8020000E+000 2.5054000E+004 / - PLOG / 6.5789474E-002 1.3520726E+026 -5.1950000E+000 2.6785000E+004 / - PLOG / 1.3157895E-001 8.4139514E+027 -5.5950000E+000 2.8575000E+004 / - PLOG / 1.9736842E-001 9.9540542E+028 -5.8360000E+000 2.9653000E+004 / - PLOG / 2.6315789E-001 5.9020108E+029 -6.0110000E+000 3.0433000E+004 / -! 25 Torr -! 50 Torr -! 100 Torr -! 150 Torr -! 200 Torr -! ------------------------ -! allyl -! ------------------------ -2 C3H5 <=> C6H10 7.0630000E+090 -2.3190000E+001 3.9215500E+004 ! Tranter 10.1021/jp402484v -2 C3H5 <=> C3H6 + aC3H4 4.4570000E+089 -2.3190000E+001 3.9215500E+004 ! Tranter 10.1021/jp402484v -C3H5 <=> aC3H4 + H 1.7619760E+058 -1.3715000E+001 7.6013000E+004 ! Kiefer 10.1021/jp905891q 200 Torr - PLOG / 3.2894737E-002 1.7619760E+058 -1.3715000E+001 7.6013000E+004 / - PLOG / 6.5789474E-002 2.5292980E+058 -1.3661000E+001 7.6765000E+004 / - PLOG / 1.3157895E-001 4.3351088E+058 -1.3628000E+001 7.7634000E+004 / - PLOG / 1.9736842E-001 8.0723503E+058 -1.3645000E+001 7.8292000E+004 / - PLOG / 2.6315789E-001 1.4859356E+059 -1.3677000E+001 7.8833000E+004 / -! 25 Torr -! 50 Torr -! 100 Torr -! 150 Torr -! 200 Torr -C3H5 + H <=> aC3H4 + H2 4.1380000E+004 2.7430000E+000 3.5910000E+003 ! Klippenstein 10.1016/j.proci.2014.05.097 -! 1E-2 bar -! 1E-1 bar -! 1E+0 bar -! 1E+1 bar -! 1E+2 bar -! 1E+3 bar = HPL -C3H5 + H <=> C3H6 2.0000000E+064 -1.5020000E+001 2.3890000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 HPL - PLOG / 9.8692327E-003 2.0000000E+064 -1.5020000E+001 2.3890000E+004 / - PLOG / 9.8692327E-002 1.4000000E+061 -1.3840000E+001 2.4846000E+004 / - PLOG / 9.8692327E-001 1.0000000E+058 -1.2700000E+001 2.5947000E+004 / - PLOG / 9.8692327E+000 1.6800000E+053 -1.1130000E+001 2.5910000E+004 / - PLOG / 9.8692327E+001 6.8900000E+044 -8.6200000E+000 2.2842000E+004 / - PLOG / 9.8692327E+002 1.5400000E+015 -3.1000000E-001 4.3500000E+002 / - DUPLICATE -! 1E-2 bar -! 1E-1 bar -! 1E+0 bar -! 1E+1 bar -! 1E+2 bar -! 1E+3 bar = HPL -C3H5 + H <=> C3H6 1.8500000E+040 -8.5900000E+000 6.4660000E+003 ! Klippenstein 10.1016/j.proci.2014.05.097 HPL - PLOG / 9.8692327E-003 1.8500000E+040 -8.5900000E+000 6.4660000E+003 / - PLOG / 9.8692327E-002 3.3700000E+034 -6.6400000E+000 5.1930000E+003 / - PLOG / 9.8692327E-001 9.0600000E+029 -5.1000000E+000 4.1720000E+003 / - PLOG / 9.8692327E+000 4.7800000E+025 -3.6800000E+000 3.1430000E+003 / - PLOG / 9.8692327E+001 1.1000000E+021 -2.1600000E+000 1.9170000E+003 / - PLOG / 9.8692327E+002 7.1300000E+011 6.5000000E-001 -6.1000000E+002 / - DUPLICATE -! 1E-2 bar -! 1E-1 bar -! 1E+0 bar -! 1E+1 bar -! 1E+2 bar -C3H5 + H <=> C2H3 + CH3 2.8000000E+036 -6.2100000E+000 2.2598000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 100 bar - PLOG / 9.8692327E-003 2.8000000E+036 -6.2100000E+000 2.2598000E+004 / - PLOG / 9.8692327E-002 3.7800000E+038 -6.6500000E+000 2.6214000E+004 / - PLOG / 9.8692327E-001 6.6800000E+037 -6.2600000E+000 2.9403000E+004 / - PLOG / 9.8692327E+000 4.6600000E+042 -7.4500000E+000 3.8323000E+004 / - PLOG / 9.8692327E+001 4.5700000E+038 -6.2100000E+000 4.0659000E+004 / - DUPLICATE -! 1E-2 bar -! 1E-1 bar -! 1E+0 bar -! 1E+1 bar -! 1E+2 bar -C3H5 + H <=> C2H3 + CH3 6.2900000E+022 -2.1700000E+000 1.5669000E+004 ! Klippenstein 10.1016/j.proci.2014.05.097 100 bar - PLOG / 9.8692327E-003 6.2900000E+022 -2.1700000E+000 1.5669000E+004 / - PLOG / 9.8692327E-002 3.7900000E+020 -1.5400000E+000 1.5995000E+004 / - PLOG / 9.8692327E-001 1.6200000E+018 -9.6000000E-001 1.6085000E+004 / - PLOG / 9.8692327E+000 3.0400000E+021 -1.8600000E+000 1.9953000E+004 / - PLOG / 9.8692327E+001 1.4200000E+011 1.0600000E+000 1.6510000E+004 / - DUPLICATE -! 1E-2 bar -! 1E-1 bar -! 1E+0 bar -! 1E+1 bar -! 1E+2 bar -! propyne/allene -aC3H4 <=> pC3H4 6.0255959E+053 -1.2180000E+001 8.4276000E+004 ! Miller 10.1021/jp0221082 10 atm - PLOG / 3.9473684E-002 6.0255959E+053 -1.2180000E+001 8.4276000E+004 / - PLOG / 1.0000000E+000 7.7624712E+039 -7.8000000E+000 7.8446000E+004 / - PLOG / 1.0000000E+001 4.7863009E+048 -1.0000000E+001 8.8685000E+004 / -! 30 Torr -! 1 atm -! 10 atm -aC3H4 <=> C3H3 + H 5.0120000E+040 -7.9700000E+000 1.0039950E+005 ! Kiefer 10.1021/jp963314a -pC3H4 <=> C3H3 + H 5.0120000E+040 -7.7100000E+000 1.0169910E+005 ! Kiefer 10.1021/jp963314a -pC3H4 + H <=> C2H2 + CH3 1.3180000E+005 2.5000000E+000 9.9960000E+002 ! Kawano 10.1002/kin.550210805 -aC3H4 + H <=> C3H3 + H2 5.0120000E+006 2.0000000E+000 5.9994000E+003 ! Kiefer 10.1021/jp963314a estimate -pC3H4 + H <=> C3H3 + H2 1.9950000E+014 0.0000000E+000 1.4999400E+004 ! Kiefer 10.1021/jp963314a estimate -! propene -C3H6 + H <=> iC3H7 1.2880000E+013 0.0000000E+000 1.5600000E+003 ! Tsang 10.1021/ie00001a001 -C3H6 + H <=> nC3H7 1.2880000E+013 0.0000000E+000 3.3007000E+003 ! Tsang 10.1021/ie00001a001 -C3H6 + H <=> C3H5 + H2 1.6980000E+005 2.5000000E+000 2.4999000E+003 ! Tsang 10.1021/ie00001a001 -nC3H7 <=> iC3H7 3.5480000E+010 8.8000000E-001 3.7299800E+004 ! Tsang 10.1021/ie00001a001 -nC3H7 <=> C2H4 + CH3 1.2020000E+013 0.0000000E+000 3.0199500E+004 ! Tsang 10.1021/ie00001a001 -2 C3H3 <=> C6H6 1.9630000E+065 -1.5300000E+001 3.5149700E+004 ! Tranter 10.1016/j.proci.2010.05.030 -! ------------------------ -! methyl -! ------------------------ -C2H6 (+M) <=> 2 CH3 (+M) 8.0300000E+028 -3.5200000E+000 9.5346000E+004 ! Tranter 10.1021/jp903716f - LOW / 2.8000000E+072 -1.5100000E+001 1.0774500E+005 / - TROE / 5.5700000E-001 2.9300000E+002 6.3700000E+002 3.6000000E+003 / - C2H2/ 1.000/ C2H4/ 1.000/ CH4/ 1.000/ H2/ 1.000/ -C2H6 + H <=> C2H5 + H2 5.4950000E+002 3.5000000E+000 5.1667000E+003 ! Tsang 10.1063/1.555759 -C2H6 + CH3 <=> C2H5 + CH4 5.4830000E-001 4.0000000E+000 8.2866000E+003 ! Kiefer 10.1016/j.proci.2004.08.215 -2 C2H5 <=> C2H6 + C2H4 1.4220000E+014 -7.0000000E-001 3.0000000E+000 ! Shafir 10.1021/jp034876e BR = 14% -2 C2H5 <=> C4H10 8.7300000E+014 -7.0000000E-001 3.0000000E+000 ! Klippenstein 10.1039/B515914H -nC3H7 + CH3 <=> 2 C2H5 2.2390000E+013 -3.2000000E-001 0.0000000E+000 ! GRI-Mech -C2H5 + H + M <=> C2H6 + M 1.0000000E+041 -7.0800000E+000 6.6850000E+003 ! GRI-Mech -C2H5 + H <=> C2H4 + H2 1.0000000E+013 0.0000000E+000 0.0000000E+000 ! Bowman 10.1002/kin.550271205 -C3H8 <=> C2H5 + CH3 4.5710000E+081 -1.9160000E+001 1.1943090E+005 ! Kiefer 10.1021/j100226a025 -2 CH3 <=> C2H5 + H 5.3950000E+013 0.0000000E+000 1.6054600E+004 ! Michael 10.1016/S0082-0784(06)80703-4 -C2H4 + H <=> C2H3 + H2 2.3440000E+002 3.6200000E+000 1.1267400E+004 ! Baulch 10.1063/1.1748524 -C2H4 + M <=> C2H2 + H2 + M 2.0420000E+017 0.0000000E+000 7.8272000E+004 ! Baulch 10.1063/1.1748524 -C2H4 + M <=> C2H3 + H + M 2.5880000E+017 0.0000000E+000 9.6580100E+004 ! Baulch 10.1063/1.1748524 -C2H5 + CH3 <=> C2H4 + CH4 1.1750000E+004 2.4500000E+000 -2.9192000E+003 ! Baulch 10.1063/1.1748524 -C2H4 + H <=> C2H5 1.5000000E+039 -8.5500000E+000 1.0244000E+004 ! Tranter 10.1002/kin.20601 123 Torr - PLOG / 3.9473684E-002 1.5000000E+039 -8.5500000E+000 1.0244000E+004 / - PLOG / 7.2368421E-002 3.0000000E+039 -8.5500000E+000 1.0244000E+004 / - PLOG / 1.6184211E-001 6.7600000E+040 -8.7900000E+000 1.1561600E+004 / -! 30 Torr = (55 Torr)*0.5 -! 55 Torr -! 123 Torr -C2H3 + H <=> C2H2 + H2 4.2170000E+013 0.0000000E+000 0.0000000E+000 ! Baulch 10.1063/1.1748524 -CH4 + M <=> CH3 + H + M 1.6560000E+047 -8.0000000E+000 1.2146980E+005 ! Baulch 10.1063/1.1748524 -C2H2 + H <=> C2H3 1.1300000E+030 -5.9200000E+000 5.8921000E+003 ! Miller 10.1021/jp040287c -CH4 + H <=> CH3 + H2 4.0740000E+003 3.1600000E+000 8.7536000E+003 ! Michael 10.1002/kin.1064 -CH3 + CH2(T) <=> C2H4 + H 1.1750000E+015 -3.4000000E-001 1.5300000E+002 ! Harding 10.1021/jp0736950 -CH4 + CH2(T) <=> 2 CH3 2.4550000E+006 2.0000000E+000 8.2707000E+003 ! Bowman 10.1002/kin.550271205 -CH2(S) + H2 <=> CH3 + H 6.3100000E+013 0.0000000E+000 0.0000000E+000 ! Baulch 10.1063/1.1748524 -CH3 + M <=> CH2(T) + H + M 1.0000000E+016 0.0000000E+000 9.0610500E+004 ! Baulch 10.1063/1.1748524 -CH4 + CH2(S) <=> 2 CH3 1.6000000E+013 0.0000000E+000 -5.7030000E+002 ! Bowman 10.1002/kin.550271205 -CH3 + CH2(S) <=> C2H4 + H 1.1990000E+013 0.0000000E+000 -5.7030000E+002 ! Bowman 10.1002/kin.550271205 -CH2(S) + M <=> CH2(T) + M 1.0000000E+013 0.0000000E+000 6.0010000E+002 ! Bowman 10.1002/kin.550271205 -C2H6 + CH2(S) <=> C2H5 + CH3 3.9810000E+013 0.0000000E+000 -5.5050000E+002 ! Bowman 10.1002/kin.550271205 -2 CH2(T) <=> C2H2 + H2 7.0790000E+013 0.0000000E+000 0.0000000E+000 ! Bowman 10.1002/kin.550271205 -CH2(T) + H2 <=> CH3 + H 3.9810000E+005 2.0000000E+000 7.2294000E+003 ! Bowman 10.1002/kin.550271205 -2 H + M <=> H2 + M 1.0000000E+018 -1.0000000E+000 0.0000000E+000 ! 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