!<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>! ! C2H4 + HO2 mechanism ! !<><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><><>! ELEMENTS H O C END SPECIES H O O2 OH H2O HO2 H2O2 C2H3 C2H4 C2H5 CH2CHO CH3CHO CH2OCH2 C1 CH2O2 C2H5O2 C2H5O C2H4O2H CH2OCH2OH CH2OHCHOH CHOHCHOH END THERMO 298.000 1000.000 5000.000 O O 1 0 0 0g 300.00 5000.00 1000.00 1 2.50000000E+00 1.38855714E-13-8.42102163E-17 2.05310798E-20-1.73290630E-24 2 2.91615527E+04 4.10573105E+00 2.50000000E+00-1.89903301E-12 4.77674405E-15 3 -5.05077144E-18 1.90999558E-21 2.91615527E+04 4.10573105E+00 4 H H 1 0 0 0g 300.00 5000.00 1000.00 1 2.50000000E+00 2.97682830E-13-1.76485982E-16 4.22677868E-20-3.51792384E-24 2 2.54728807E+04-4.46697921E-01 2.50000000E+00-1.89370394E-12 4.80910749E-15 3 -5.12809628E-18 1.95353888E-21 2.54728807E+04-4.46697923E-01 4 O2 O 2 0 0 0g 300.00 5000.00 1000.00 1 3.39436434E+00 1.15271139E-03-4.79914061E-07 8.95958600E-11-6.20805645E-15 2 -1.55098838E+03 5.55190511E+00 3.82797785E+00-3.22849014E-03 9.99343993E-06 3 -9.63471358E-09 3.18893929E-12-1.49432776E+03 4.14227421E+00 4 OH H 1O 1 0 0g 300.00 5000.00 1000.00 1 2.84443058E+00 1.03132410E-03-2.63979593E-07 3.02156358E-11-1.22445521E-15 2 3.63952415E+03 5.15019326E+00 3.43388367E+00 5.84275196E-04-1.81004856E-06 3 2.23266313E-09-7.97063659E-13 3.39862732E+03 1.76468406E+00 4 H2O H 2O 1 0 0g 300.00 5000.00 1000.00 1 2.67827684E+00 2.98238828E-03-8.84027872E-07 1.24257597E-10-6.76654848E-15 2 -3.00930609E+04 7.56009490E+00 4.20388750E+00-2.15900636E-03 6.79170046E-06 3 -5.82478440E-09 1.88620880E-12-3.04964038E+04-1.63159599E-01 4 HO2 H 1O 2 0 0g 300.00 5000.00 1000.00 1 3.74087468E+00 2.79094540E-03-1.01764807E-06 1.73372692E-10-1.12566376E-14 2 1.67310570E+02 5.24310327E+00 3.74332595E+00-6.02780261E-04 9.91836484E-06 3 -1.18041303E-08 4.41943964E-12 3.23589514E+02 6.03562486E+00 4 H2O2 H 2O 2 0 0g 300.00 5000.00 1000.00 1 4.46334804E+00 4.38555457E-03-1.50043606E-06 2.43040407E-10-1.51659443E-14 2 -1.85460664E+04 1.23927570E+00 3.38264702E+00 6.09895955E-03 7.74828980E-07 3 -5.35292721E-09 2.67174603E-12-1.82195818E+04 7.04630546E+00 4 C2H3 H 3C 2 0 0g 300.00 5000.00 1000.00 1 4.11496994E+00 8.03688260E-03-3.04377677E-06 5.32480510E-10-3.52318401E-14 2 3.42963935E+04 1.90433138E+00 1.34829998E+00 1.60821434E-02-1.15011128E-05 3 3.91470748E-09-2.51895080E-13 3.50534604E+04 1.61214123E+01 4 C2H4 H 4C 2 0 0g 300.00 5000.00 1000.00 1 3.36474247E+00 1.14935290E-02-4.37204983E-06 7.67417685E-10-5.09068195E-14 2 4.83187287E+03 4.59023378E+00 1.57562971E+00 1.01293008E-02 1.05473144E-05 3 -1.87366325E-08 7.66960105E-12 5.65581562E+03 1.54175571E+01 4 C2H5 H 5C 2 0 0g 300.00 5000.00 1000.00 1 3.76455391E+00 1.34123306E-02-5.10118862E-06 8.95033143E-10-5.93435044E-14 2 1.30150883E+04 3.88273039E+00 2.47848176E+00 1.05115642E-02 1.09265190E-05 3 -1.82602124E-08 7.23430181E-12 1.37366989E+04 1.22155333E+01 4 CH2CHO H 3C 2O 1 0g 300.00 5000.00 1000.00 1 5.67569682E+00 9.62631559E-03-3.72836873E-06 6.63082283E-10-4.44144999E-14 2 -9.87148233E+02-4.83273131E+00 1.21840483E+00 2.05803499E-02-1.14200389E-05 3 2.56568542E-10 1.53788451E-12 3.36104859E+02 1.85816062E+01 4 CH3CHO H 4C 2O 1 0g 300.00 5000.00 1000.00 1 4.90488922E+00 1.32597731E-02-5.16449184E-06 9.21838309E-10-6.18979240E-14 2 -2.26688929E+04-1.12861444E+00 2.76331566E+00 1.06866478E-02 1.40448394E-05 3 -2.23338786E-08 8.67273976E-12-2.15854402E+04 1.21913086E+01 4 CH2OCH2 H 4C 2O 1 0g 300.00 5000.00 1000.00 1 4.86214525E+00 1.32329534E-02-5.13990537E-06 9.16043752E-10-6.14544436E-14 2 -9.41541158E+03-2.93421826E+00-8.71591316E-02 1.89823004E-02 7.04030787E-06 3 -2.22710085E-08 1.01218743E-11-7.64962272E+03 2.45875085E+01 4 C1 H 5C 2O 2 0g 300.00 5000.00 1000.00 1 8.30357063E+00 1.46803262E-02-5.57248435E-06 9.76872501E-10-6.47487333E-14 2 2.24647168E+03-1.03715558E+01 4.88362055E+00 1.75561948E-02 6.05237850E-06 3 -1.83586058E-08 8.16711735E-12 3.53320662E+03 8.94219727E+00 4 CH2OCH2OH H 5C 2O 2 0g 300.00 5000.00 1000.00 1 7.83715228E+00 1.59630173E-02-6.17765385E-06 1.09856367E-09-7.35961741E-14 2 -2.41722109E+04-1.57550042E+01 5.76616313E-01 3.02733118E-02-7.17918775E-06 3 -1.22586195E-08 7.20515445E-12-2.18599487E+04 2.32095908E+01 4 C2H5O2 H 5C 2O 2 0g 300.00 5000.00 1000.00 1 7.57353105E+00 1.52423707E-02-5.88159850E-06 1.04309211E-09-6.97195206E-14 2 -6.80699590E+03-1.15885410E+01 2.07566698E+00 2.66239881E-02-8.91269059E-06 3 -6.22524665E-09 4.31720491E-12-5.05908976E+03 1.78383152E+01 4 CH2O2 H 2C 1O 2 0g 300.00 5000.00 1000.00 1 5.57322879E+00 6.93191109E-03-2.68852406E-06 4.78779657E-10-3.21061175E-14 2 9.66158075E+03-4.52954225E+00 1.25190490E+00 1.84977501E-02-1.26152383E-05 3 2.31883966E-09 7.96210553E-13 1.08786220E+04 1.78927013E+01 4 CH2OHCHOH H 5C 2O 2 0g 300.00 5000.00 1000.00 1 8.37689265E+00 1.49347597E-02-5.64397508E-06 9.87240515E-10-6.53673178E-14 2 -2.97751060E+04-1.80833506E+01 5.34797037E-01 3.50046310E-02-2.01938118E-05 3 8.81334266E-11 3.13133986E-12-2.75409054E+04 2.27835240E+01 4 CHOHCHOH H 4C 2O 2 0g 300.00 5000.00 1000.00 1 8.26585252E+00 1.21217737E-02-4.52512245E-06 7.84832717E-10-5.16536250E-14 2 -3.83496975E+04-1.77012770E+01 5.14067761E-01 3.47818149E-02-2.73038641E-05 3 8.50477849E-09 8.02484934E-14-3.62976905E+04 2.19616502E+01 4 C2H5O H 5C 2O 1 0g 300.00 5000.00 1000.00 1 5.84848066E+00 1.45810508E-02-5.63928805E-06 1.00147718E-09-6.69941282E-14 2 -4.52580189E+03-4.21135193E+00 3.34708546E+00 1.41333824E-02 9.39966654E-06 3 -1.88651354E-08 7.68235526E-12-3.40552989E+03 1.06702767E+01 4 C2H4O2H H 5C 2O 2 0g 300.00 5000.00 1000.00 1 1.03393514E+01 1.20876040E-02-4.64397819E-06 8.22276162E-10-5.49406666E-14 2 1.13948541E+03-2.51476631E+01 2.55166833E+00 2.87806847E-02-8.58100818E-06 3 -1.15247732E-08 7.30273199E-12 3.49999788E+03 1.61896290E+01 4 END REACTIONS !!kinetic parameters for reaction with tight transtation state C2H4+HO2<=>C2H3+H2O2 10.202 3.794 21588 C1<=>C2H4O2H 1.453E+11 0.169 15711 PLOG/ 0.0100 8.120E+025 -5.638 16339/ PLOG/ 0.1000 2.040E+028 -6.031 18099/ PLOG/ 1.0000 1.890E+029 -6.007 19557/ PLOG/ 10.0000 3.164E+027 -5.194 20000/ PLOG/ 100.0000 6.571E+022 -3.566 19175/ C1<=>C2H5+O2 0.171 3.845 24571 PLOG/ 0.0100 2.437E+036 -8.422 33959/ PLOG/ 0.1000 1.714E+033 -7.177 33997/ PLOG/ 1.0000 5.372E+027 -5.260 33041/ PLOG/ 10.0000 1.982E+020 -2.810 31172/ PLOG/ 100.0000 1.313E+012 -0.192 28776/ C2H4O2H<=>CH2OCH2+OH 5.277E+10 0.626 14000 PLOG/ 0.0100 8.312E+021 -4.492 12710/ PLOG/ 0.1000 2.779E+024 -4.929 14084/ PLOG/ 1.0000 1.177E+027 -5.392 15855/ PLOG/ 10.0000 4.398E+028 -5.548 17493/ PLOG/ 100.0000 5.805E+027 -4.998 18275/ C2H4O2H<=>C2H5O2 4.23e-09 5.533 5064 PLOG/ 0.0100 1.573E+013 -1.987 8919/ PLOG/ 0.1000 9.993E+012 -1.635 9992/ PLOG/ 1.0000 3.369E+010 -0.626 10161/ PLOG/ 10.0000 3.792E+05 1.079 9227/ PLOG/ 100.0000 2.049E-01 3.113 7514/ C1<=>C2H5O2 1.720E+10 0.263 13100 PLOG/ 0.0100 3.231E+022 -4.662 13394/ PLOG/ 0.1000 7.894E+024 -5.058 15124/ PLOG/ 1.0000 4.486E+025 -4.983 16469/ PLOG/ 10.0000 2.931E+023 -4.069 16683/ PLOG/ 100.0000 4.300E+018 -2.428 15664/ C2H4O2H<=>CH3CHO+OH 1.091E+12 0.424 31418 PLOG/ 0.0100 8.706E+046 -11.478 38856/ PLOG/ 0.1000 6.101E+046 -11.104 39971/ PLOG/ 1.0000 1.932E+044 -10.047 40247/ PLOG/ 10.0000 1.426E+039 -8.237 39443/ PLOG/ 100.0000 7.682E+031 -5.834 37643/ C2H5O2<=>CH3CHO+OH 2.412E-15 8.105 25142 PLOG/ 0.0100 7.506E+026 -5.492 36035/ PLOG/ 0.1000 7.403E+022 -3.994 35744/ PLOG/ 1.0000 5.991E+016 -1.903 34557/ PLOG/ 10.0000 9.235E+08 0.661 32546/ PLOG/ 100.0000 2.901E+000 3.382 30047/ C2H4O2H<=>CH2OCH2OH 1.253E+10 0.496 30256 PLOG/ 0.0100 1.465E+043 -10.343 38928/ PLOG/ 0.1000 1.360E+039 -8.847 38586/ PLOG/ 1.0000 4.468E+032 -6.660 37164/ PLOG/ 10.0000 5.623E+024 -0.605 34968/ PLOG/ 100.0000 1.948E+017 -1.743 32657/ CH2OCH2OH<=>CH2OHCHOH 4.573E-05 5.090 16020 PLOG/ 0.0100 4.817E+026 -5.791 21364/ PLOG/ 0.1000 2.054E+027 -5.649 22851/ PLOG/ 1.0000 1.554E+026 -4.997 23682/ PLOG/ 10.0000 4.837E+022 -3.657 23552/ PLOG/ 100.0000 5.429E+016 -1.628 22347/ C2H4O2H<=>CH2CHO+H2O 7.532E+02 3.216 32893 PLOG/ 0.0100 2.267E+044 -10.590 42949/ PLOG/ 0.1000 1.980E+042 -9.656 43421/ PLOG/ 1.0000 8.033E+037 -8.049 42961/ PLOG/ 10.0000 1.884E+031 -5.807 41526/ PLOG/ 100.0000 1.257E+023 -3.150 39308/ CH2OCH2OH<=>CH2OCH2+OH 1.863e+12 0.542 47140 PLOG/ 0.0100 7.860E+052 -12.785 57621/ PLOG/ 0.1000 1.369E+050 -11.647 57991/ PLOG/ 1.0000 6.038E+043 -9.480 56680/ PLOG/ 10.0000 5.219E+035 -6.846 54548/ PLOG/ 100.0000 1.306E+027 -4.101 51984/ !!!kinetic parameters for reaction without barrier C1<=>C2H4+HO2 1.964e+11 0.542 4125.4 PLOG/ 0.0100 3.039E+009 -0.755 1650.5/ PLOG/ 0.1000 3.162E+010 -0.761 1762.4/ PLOG/ 1.0000 3.147E+011 -0.769 1947.4/ PLOG/ 10.0000 3.219E+012 -0.789 2252.7/ PLOG/ 100.0000 3.217E+013 -0.820 2733.4/ C2H5O2<=>C2H5+O2 5.651e+13 0.279 34393 PLOG/ 0.0100 4.649E+044 -10.766 39444/ PLOG/ 0.1000 4.754E+044 -10.437 40239/ PLOG/ 1.0000 5.028E+044 -10.117 41355/ PLOG/ 10.0000 4.903E+044 -9.802 42658/ PLOG/ 100.0000 7.823E+040 -8.390 42412/ C2H5O2<=>CH3+CH2O2 1.125e+11 1.1218 62950 PLOG/ 0.0100 8.416E+035 -7.459 65468/ PLOG/ 0.1000 1.336E+018 -1.993 57700/ PLOG/ 1.0000 6.467E+017 -1.611 59460/ PLOG/ 10.0000 3.335E+011 0.491 59204/ PLOG/ 100.0000 5.580E+007 1.807 58403/ C2H5O2<=>C2H5O+O 1.032e+14 0.157 63834 PLOG/ 0.0100 2.046E+034 -7.012 65468/ PLOG/ 0.1000 9.503E+025 -4.284 57700/ PLOG/ 1.0000 3.635E+011 0.187 59460/ PLOG/ 10.0000 4.862E+012 0.130 59204/ PLOG/ 100.0000 2.789E+008 1.556 58403/ CH2OHCHOH<=>CHOHCHOH+H 6.069e+10 0.874 35666 PLOG/ 0.0100 4.885E+044 -10.669 42750/ PLOG/ 0.1000 7.484E+044 -10.400 44104/ PLOG/ 1.0000 1.440E+044 -9.884 45162/ PLOG/ 10.0000 4.304E+024 -3.804 38372/ PLOG/ 100.0000 6.837E+027 -4.531 40883/ END