!-------------------------------------------------------------------------------- !MECHANISM C2-O2 system at high-temperature conditions, Ion Chemistry !Cite: J. Prager, U. Riedel, J. Warnatz: Modeling Ion Chemistry and Charged Species Diffusion in Lean Methane-Oxygen Flames, Proceedings of the Combustion Institute, 31, 1129-1137, 2006. !renamed species: !1CH2 => On-CH2,3CH2 => Th-CH2 ! No further distribution ! Only for acadamic/non-commercial use !------------------------------------------------------------------------------- !THERMODATA !LAST CHANGE: J. Prager, 03.01.2005 !FORMAT(A8,40X,3F9.2,/,5D15.8) !NSYMB *************** COMMENT **************** TMIN TMAX TJUMP !HCPH(7) AND HCPL(7), NASA COEFFICIENTS (CP,H,S) AT HIGH AND LOW TEMPERATURES !------------------------------------------------------------------------------- THERMO 300.000 1000.000 5000.000 H 120186H 1 G 0300.00 5000.00 1000.00 1 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.02547162E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.02547162E+06-0.04601176E+01 4 HCCO 32387H 1C 2O 1 G 0300.00 4000.00 1000.00 1 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.10411318E-09 0.01965164E-12 2 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268282E-05 3 -0.14820945E-08 0.02250741E-11 0.01965891E+06 0.04818439E+01 4 HO2 20387H 1O 2 G 0300.00 5000.00 1000.00 1 0.04072191E+02 0.02131296E-01-0.05308145E-05 0.06112269E-09-0.02841164E-13 2 -0.15797270E+03 0.03476029E+02 0.02979963E+02 0.04996697E-01-0.03790997E-04 3 0.02354192E-07-0.08089024E-11 0.01762273E+04 0.09222724E+02 4 H2 121286H 2 G 0300.00 5000.00 1000.00 1 0.02991423E+02 0.07000644E-02-0.05633828E-06-0.09231578E-10 0.15827519E-14 2 -0.08350340E+04-0.13551101E+01 0.03298124E+02 0.08249441E-02-0.08143015E-05 3 -0.09475434E-09 0.04134872E-11-0.10125209E+04-0.03294094E+02 4 H2O 20387H 2O 1 G 0300.00 5000.00 1000.00 1 0.02672145E+02 0.03056293E-01-0.08730260E-05 0.12009964E-09-0.06391618E-13 2 -0.02989921E+06 0.06862817E+02 0.03386842E+02 0.03474982E-01-0.06354696E-04 3 0.06968581E-07-0.02506588E-10-0.03020811E+06 0.02590232E+02 4 H2O2 120186H 2O 2 G 0300.00 5000.00 1000.00 1 0.04573167E+02 0.04336136E-01-0.14746888E-05 0.02348903E-08-0.14316536E-13 2 -0.01800696E+06 0.05011369E+01 0.03388753E+02 0.06569226E-01-0.14850125E-06 3 -0.04625805E-07 0.02471514E-10-0.01766314E+06 0.06785363E+02 4 C 121086C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.11499333E-10 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498584E+02 0.08085776E-03-0.02697697E-05 3 0.03040729E-08-0.11066518E-12 0.08545878E+06 0.04753459E+02 4 CH 121286C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072875E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331587E+02 4 CH* 121286C 1H 1 G 0300.00 5000.00 1000.00 1 0.02196223E+02 0.02340381E-01-0.07058201E-05 0.09007582E-09-0.03855040E-13 2 0.07086723E+06 0.09178373E+02 0.03200202E+02 0.02072875E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331587E+02 4 CHO HCO 121286H 1C 1O 1 G 0300.00 5000.00 1000.00 1 0.03557271E+02 0.03345572E-01-0.13350060E-05 0.02470572E-08-0.01713850E-12 2 0.03916324E+05 0.05552299E+02 0.02898329E+02 0.06199146E-01-0.09623084E-04 3 0.10898249E-07-0.04574885E-10 0.04159922E+05 0.08983614E+02 4 On-CH2 CH2(S) 31287C 1H 2 G 0300.00 4000.00 1000.00 1!1CH2 0.03552888E+02 0.02066788E-01-0.01914116E-05-0.11046733E-09 0.02021349E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699088E-02 0.10253689E-05 3 0.02492550E-07-0.01981266E-10 0.04989367E+06 0.05753207E+00 4 Th-CH2 CH2 120186C 1H 2 G 0250.00 4000.00 1000.00 1!3CH2 0.03636407E+02 0.01933056E-01-0.01687016E-05-0.10098994E-09 0.01808255E-12 2 0.04534134E+06 0.02156560E+02 0.03762237E+02 0.11598191E-02 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536790E+06 0.01712577E+02 4 CH2O 121286C 1H 2O 1 G 0300.00 5000.00 1000.00 1 0.02995606E+02 0.06681321E-01-0.02628954E-04 0.04737153E-08-0.03212517E-12 2 -0.15320369E+05 0.06912572E+02 0.16527311E+01 0.12631439E-01-0.01888168E-03 3 0.02050031E-06-0.08413237E-10-0.14865404E+05 0.13784820E+02 4 CH2OH 120186H 3C 1O 1 G 0250.00 4000.00 1000.00 1 0.06327520E+02 0.03608270E-01-0.03201547E-05-0.01938750E-08 0.03509704E-12 2 -0.04474509E+05-0.08329365E+02 0.02862628E+02 0.10015273E-01-0.05285435E-05 3 -0.05138539E-07 0.02246041E-10-0.03349678E+05 0.10397938E+02 4 CH2CHO CH2HCO 120186O 1H 3C 2 G 0300.00 5000.00 1000.00 1 0.05975670E+02 0.08130591E-01-0.02743624E-04 0.04070304E-08-0.02176017E-12 2 0.04903218E+04-0.05045251E+02 0.03409062E+02 0.10738574E-01 0.01891492E-04 3 -0.07158583E-07 0.02867385E-10 0.15214766E+04 0.09558290E+02 4 CH2CH2OH H5C2O T 4/83H 5C 2O 1 0G 300.000 5000. 1000.00 1 0.75944014E+01 0.93229339E-02-0.30303854E-05 0.43216319E-09-0.21970039E-13 2 -0.57727852E+04-0.13968735E+02 0.14019508E+01 0.21543175E-01-0.22326512E-05 3 -0.14464092E-07 0.80488420E-11-0.38464519E+04 0.19135818E+02 1606.9 4 CH2CO 121686C 2H 2O 1 G 0300.00 5000.00 1000.00 1 0.06038817E+02 0.05804840E-01-0.01920953E-04 0.02794484E-08-0.14588676E-13 2 -0.08583402E+05-0.07657581E+02 0.02974970E+02 0.12118712E-01-0.02345045E-04 3 -0.06466685E-07 0.03905649E-10-0.07632636E+05 0.08673553E+02 4 CH3 121286C 1H 3 G 0300.00 5000.00 1000.00 1 0.02844051E+02 0.06137974E-01-0.02230345E-04 0.03785161E-08-0.02452159E-12 2 0.16437809E+05 0.05452697E+02 0.02430442E+02 0.11124099E-01-0.01680220E-03 3 0.16218288E-07-0.05864952E-10 0.16423781E+05 0.06789794E+02 4 CH3O 121686C 1H 3O 1 G 0300.00 4000.00 1000.00 1 0.03770799E+02 0.07871497E-01-0.02656384E-04 0.03944431E-08-0.02112616E-12 2 0.12783252E+03 0.02929575E+02 0.02106204E+02 0.07216595E-01 0.05338472E-04 3 -0.07377636E-07 0.02075610E-10 0.09786011E+04 0.13152177E+02 4 CH3OH 121686C 1H 4O 1 G 0300.00 5000.00 1000.00 1 0.04029061E+02 0.09376593E-01-0.03050254E-04 0.04358793E-08-0.02224723E-12 2 -0.02615791E+06 0.02378195E+02 0.02660115E+02 0.07341508E-01 0.07170050E-04 3 -0.08793194E-07 0.02390570E-10-0.02535348E+06 0.11232631E+02 4 CH3O2 L 1/84C 1H 3O 2 0G 300.000 5000.00 1000.00 1 0.66812963E 01 0.80057271E-02-0.27188507E-05 0.40631365E-09-0.21927725E-13 2 0.52621851E 03-0.99423847E 01 0.20986490E 01 0.15786357E-01 0.75683261E-07 3 -0.11274587E-07 0.56665133E-11 0.20695879E 04 0.15007068E 02 0.33715510E+04 4 CH3O2H CH4O2 T 5/92C 1H 4O 2 0G 298.150 5000.000 1000.00 1 0.66499943D+01 0.10351461D-01-0.33524105D-05 0.53645535D-09-0.33949756D-13 2 -0.19232344D+05-0.77922626D+01 0.27586279D+01 0.18150526D-01-0.40892298D-05 3 -0.68391987D-08 0.41430701D-11-0.17986394D+05 0.13071986D+02-0.16404863D+05 4 CH3CHO CH3HCO 120186C 2O 1H 4 G 0300.00 5000.00 1000.00 1 0.05868650E+02 0.10794241E-01-0.03645530E-04 0.05412912E-08-0.02896844E-12 2 -0.02264568E+06-0.06012946E+02 0.02505695E+02 0.13369907E-01 0.04671953E-04 3 -0.11281401E-07 0.04263566E-10-0.02124588E+06 0.13350887E+02 4 CH3CHOH 103190C 2H 5O 1 G 0300.00 4000.00 1500.00 1 0.11611482E+02 0.05173117E-01-0.04856684E-05-0.02202894E-08 0.03913721E-12 2 -0.12488109E+05-0.03688212E+03 0.14159398E+01 0.02870648E+00-0.02373820E-03 3 0.11488865E-07-0.02391420E-10-0.08638718E+05 0.01844256E+03 4 CH3CO C 2H 3O 1 0200.000 6000.00 1000.00 1 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2 -0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3 -0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01-0.12388039E+04 4 CH4 121286C 1H 4 G 0300.00 5000.00 1000.00 1 0.01683478E+02 0.10237236E-01-0.03875128E-04 0.06785585E-08-0.04503423E-12 2 -0.10080787E+05 0.09623395E+02 0.07787415E+01 0.01747668E+00-0.02783409E-03 3 0.03049708E-06-0.12239307E-10-0.09825229E+05 0.13722195E+02 4 CO 121286C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.14426885E-02-0.05630827E-05 0.10185813E-09-0.06910951E-13 2 -0.14268350E+05 0.06108217E+02 0.03262451E+02 0.15119409E-02-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.14310539E+05 0.04848897E+02 4 CO2 121286C 1O 2 G 0300.00 5000.00 1000.00 1 0.04453623E+02 0.03140168E-01-0.12784105E-05 0.02393996E-08-0.16690333E-13 2 -0.04896696E+06-0.09553959E+01 0.02275724E+02 0.09922072E-01-0.10409113E-04 3 0.06866686E-07-0.02117280E-10-0.04837314E+06 0.10188488E+02 4 C2H 20387C 2H 1 G 0300.00 5000.00 1000.00 1 0.04427688E+02 0.02216268E-01-0.06048952E-05 0.09882517E-09-0.07351179E-13 2 0.06590415E+06-0.11994418E+01 0.03050667E+02 0.06051674E-01-0.04956634E-04 3 0.02804159E-07-0.08193332E-11 0.06630011E+06 0.05954361E+02 4 C2H2 121386C 2H 2 G 0300.00 5000.00 1000.00 1 0.04436770E+02 0.05376039E-01-0.01912816E-04 0.03286379E-08-0.02156709E-12 2 0.02566766E+06-0.02800338E+02 0.02013562E+02 0.15190446E-01-0.16163189E-04 3 0.09078992E-07-0.01912746E-10 0.02612444E+06 0.08805378E+02 4 C2H3 12787C 2H 3 G 0300.00 5000.00 1000.00 1 0.05933468E+02 0.04017745E-01-0.03966739E-05-0.14412666E-09 0.02378643E-12 2 0.03185434E+06-0.08530313E+02 0.02459276E+02 0.07371476E-01 0.02109872E-04 3 -0.13216421E-08-0.11847838E-11 0.03335225E+06 0.11556202E+02 4 C2H4 121286C 2H 4 G 0300.00 5000.00 1000.00 1 0.03528418E+02 0.11485185E-01-0.04418385E-04 0.07844600E-08-0.05266848E-12 2 0.04428288E+05 0.02230389E+02-0.08614880E+01 0.02796162E+00-0.03388677E-03 3 0.02785152E-06-0.09737879E-10 0.05573046E+05 0.02421148E+03 4 C2H5 12387C 2H 5 G 0300.00 5000.00 1000.00 1 0.07190480E+02 0.06484077E-01-0.06428064E-05-0.02347879E-08 0.03880877E-12 2 0.10674549E+05-0.14780892E+02 0.02690701E+02 0.08719133E-01 0.04419838E-04 3 0.09338703E-08-0.03927773E-10 0.12870404E+05 0.12138195E+02 4 C2H5O CH3CH2O 103190C 2H 5O 1 G 0300.00 4000.00 1500.00 1 0.11871147E+02 0.05390415E-01-0.04990159E-05-0.02399584E-08 0.04255456E-12 2 -0.05950457E+05-0.03996584E+03 0.06904570E+01 0.02951397E+00-0.02245116E-03 3 0.10116003E-07-0.02044100E-10-0.15599183E+04 0.02130229E+03 4 C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 1000.00 1 0.65624365e+01 0.15204222e-01-0.53896795e-05 0.86225011e-09-0.51289787e-13 2 -0.31525621e+05-0.94730202e+01 0.48586957e+01-0.37401726e-02 0.69555378e-04 3 -0.88654796e-07 0.35168835e-10-0.29996132e+05 0.48018545e+01-0.28257829e+05 4 C2H6 121686C 2H 6 G 0300.00 4000.00 1000.00 1 0.04825938E+02 0.13840429E-01-0.04557258E-04 0.06724967E-08-0.03598161E-12 2 -0.12717793E+05-0.05239506E+02 0.14625388E+01 0.15494667E-01 0.05780507E-04 3 -0.12578319E-07 0.04586267E-10-0.11239176E+05 0.14432295E+02 4 O selle O 10 00 00 0G 200.00 30100.00 16800.00 1 0.63846370E+02-0.11202832E-01 0.71871680E-06-0.18543426E-10 0.16566516E-15 2 -0.22622359E+06-0.47840036E+03 0.25991110E+01-0.97668390E-04 0.34826298E-07 3 -0.35243850E-11 0.12158067E-15 0.29186142E+05 0.45660003E+01 4 OH 121286O 1H 1 G 0300.00 5000.00 1000.00 1 0.02882730E+02 0.10139743E-02-0.02276877E-05 0.02174683E-09-0.05126305E-14 2 0.03886888E+05 0.05595712E+02 0.03637266E+02 0.01850910E-02-0.16761646E-05 3 0.02387202E-07-0.08431442E-11 0.03606781E+05 0.13588605E+01 4 O2 selle O 20 00 00 0G 200.00 30100.00 10300.00 1 -0.42477619E+01 0.25114966E-02-0.20177848E-06 0.64732818E-11-0.74126978E-16 2 0.19124285E+05 0.62595177E+02 0.33368304E+01 0.10016687E-02-0.27227648E-06 3 0.34876004E-10-0.14592070E-14-0.10348727E+04 0.53569296E+01 4 E- selle E 10 00 00 0G 200.00 30100.00 27300.00 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74537500E+03-0.11733975E+02 0.25000000E+01-0.81502608E-17 0.13029867E-20 3 -0.72648333E-25 0.13066247E-29-0.74537500E+03-0.11733975E+02 4 CHO+ C 1H 1O 1 298.15 20000.00 3654.18 1 0.69157265E+01 0.16631107E-03-0.18476343E-07 0.90856429E-12-0.16454441E-16 2 0.96129333E+05-0.18089510E+02 0.28762768E+01 0.49486020E-02-0.23085306E-05 3 0.51121752E-09-0.43520631E-13 0.99130022E+05 0.65020266E+01 4 H3O+ H 3O 1 298.15 20000.00 5430.90 1 0.89508803E+01 0.25281668E-03-0.24594397E-07 0.10878318E-11-0.18090837E-16 2 0.64480749E+05-0.33873319E+02 0.26885232E+01 0.54453654E-02-0.17055566E-05 3 0.24833293E-09-0.13769440E-13 0.70890268E+05 0.63608217E+01 4 O2- O 2E 1 298.15 6000.00 2008.71 1 0.42592867E+01 0.22468072E-03-0.51397955E-07 0.73545978E-11-0.38558652E-15 2 -0.72426252E+04 0.47599697E+00 0.31021718E+01 0.27980875E-02-0.22651126E-05 3 0.86916517E-09-0.12721884E-12-0.68074793E+04 0.67609020E+01 4 CH5O+ C 1H 5O 1 0300.00 5000.00 1000.00 1 0.04029061E+02 0.09376593E-01-0.03050254E-04 0.04358793E-08-0.02224723E-12 2 0.68531037E+05 0.02378195E+02 0.02660115E+02 0.07341508E-01 0.07170050E-04 3 -0.08793194E-07 0.02390570E-10 0.69335467E+05 0.11232631E+02 4 C2H3O+ C 2H 3O 1 200.000 6000.000 1000.00 1 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2 0.76901865E+05-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3 -0.39247565E-07 0.15296869E-10 0.77864832E+05 0.78617682E+01 4 OH- L 3/93O 1H 1E 1 0G 298.150 6000.000 1000. 1 2.83405701E+00 1.07058023E-03-2.62459398E-07 3.08376435E-11-1.31383862E-15 2 -1.80186974E+04 4.49464762E+00 3.43279956E+00 6.19656310E-04-1.89930992E-06 3 2.37365946E-09-8.55103755E-13-1.82613086E+04 1.06053670E+00-1.72227709E+04 4 CO3-2 C 1O 3E 2 150.00 3500.00 339.08 1 0.94085556E+00 0.19045372E-01-0.17014037E-04 0.70874622E-08-0.11350500E-11 2 0.30041857E+03 0.19220308E+02 0.49033350E+01-0.16993906E-01 0.10239114E-03 3 -0.16353731E-06 0.88205784E-10-0.39275852E+02 0.34119054E+01 4 CO3- C 1O 3E 1 150.00 3500.00 339.08 1 0.94085556E+00 0.19045372E-01-0.17014037E-04 0.70874622E-08-0.11350500E-11 2 -0.75559146E+05 0.19220308E+02 0.49033350E+01-0.16993906E-01 0.10239114E-03 3 -0.16353731E-06 0.88205784E-10-0.75898841E+05 0.34119054E+01 4 CHO2- H 1C 1O 2E 1 298.150 5000.000 1000. 1 5.97791811E+00 3.24247847E-03-1.46666291E-06 2.91808902E-10-2.10704956E-14 2 -5.81813435E+04-7.12854015E+00-3.01936623E+01 2.54607495E-01-6.43484728E-04 3 6.92943698E-07-2.65871657E-10-5.36791044E+04 1.47958586E+02 4 CHO3- H 1C 1O 3E 1 150.00 3500.50 244.14 1 0.85898553E+00 0.22417430E-01-0.19057265E-04 0.79286650E-08-0.13068742E-11 2 -0.90747270E+05 0.20231833E+02 0.88717739E+01-0.10001250E+00 0.73793575E-03 3 -0.22314617E-05 0.26289221E-08-0.91194014E+05-0.79640994E+01 4 O- RUS 89O 1E 1 0 0G 298.150 6000.000 1000. 1 2.54474868E+00-4.66695419E-05 1.84912310E-08-3.18159131E-12 1.98962894E-16 2 1.14822713E+04 4.52131018E+00 2.90805921E+00-1.69804907E-03 2.98069956E-06 3 -2.43835127E-09 7.61229313E-13 1.14138341E+04 2.80339097E+00 4 N2 selle N 20 00 00 0G 200.00 30100.00 16200.00 1 -0.79881200E+02 0.14669991E-01-0.87379270E-06 0.22241187E-10-0.20839676E-15 2 0.35703769E+06 0.66412261E+03 0.31894328E+01 0.92107920E-03-0.22394465E-06 3 0.20939065E-10-0.57639899E-15-0.98124572E+03 0.45795398E+01 4 AR L 6/88AR 1 0 0 0G 200.000 6000.000 1000. 1 0.25000000E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.74537500E+03 0.43796749E+01 0.25000000E+01 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.74537500E+03 0.43796749E+01 0.00000000E+00 4 END