*************************************************************************************** * * * * Experimental and modeling investigation of the low-temperature * * - oxidation of dimethylether * * * * Anne Rodriguez1, Ophélie Frottier1, Olivier Herbinet1, René Fournet1, * * Roda Bounaceur1, Christa Fittschen2, Battin-Leclerc1 * * 1Laboratoire Réactions et Génie des Procédés, CNRS, Nancy Université, ENSIC, * * 1, rue Grandville BP 20451 54001 Nancy Cedex, France * * 2PhysicoChimie des Processus de Combustion et de l’Atmosphère, CNRS, * * Université de Lille 1, 59650 Villeneuve d’Ascq, France * *************************************************************************************** * * * REACTION MECHANISM FOR THE OXIDATION of DIMETHYL ETHER * * * *************************************************************************************** ELEMENTS H O C N HE AR END SPECIES ! 108 especes ! Biradicals from the base : B1O B2CO B3C B4CH B5CH2 B6CH2 ! Molecules from the base H2 H2O O2 H2O2 CH4 HCHO CH3OH CO2 CH3OOH C2H2T C2H4Z C2H6 CH2COZ CH3CHO C2H5OH C2H5OOH CH3COOOH nC4H8Y C4H10 C2H5CHO C3H7OH C2H6CO C3H8CO C2H3CHOZ C2H4OE#3 ! Radicals from the base R1H ! .h R2OH ! .oh R3OOH ! .o/oh R4CH3 ! .ch3 R5CHO ! .ch//o R6CH2OH ! .ch2/oh R7CH3O ! .o/ch3 R8CH3OO ! .o/o/ch3 R9C2HT ! .c///ch R10C2H3V ! .ch//ch2 R11C2H5 ! .ch2/ch3 R12CHCOV ! .ch//c//o R13CH2CHO ! .ch2/ch//o R14CH3CO ! .c(//o)/ch3 R15C2H5O ! .o/ch2/ch3 R16C2H4OOH ! .ch2/ch2/o/oh R17C2H5OO ! .o/o/ch2/ch3 R18CH3COOO ! .o/o/c(//o)/ch3 R19C3H7 ! .ch2/ch2/ch3 R20C4H9 ! .ch2/ch2/ch2/ch3 R21CH3OCO ! .c(//o)/o/ch3 R22CO2H ! .c(//o)/oh R23C2H3O2B ! .ch2/c(//o)/oh R24C2H4OH ! .ch2/ch2/oh R25C2H4OH ! .ch(/oh)/ch3 N2 HE AR DME CH3OCH2 CH3OCH2OO CH2OCH2OOH CH3OCHO C2H4O2#4 OOCH2OCH2OOH HOOCH2OCHO CH3OCH2OOH CH3OCH2O OCH2OCHO OCHO CH2OCHO OOCH2OCHO HOOCH2OCO HOOCH2O C2H2O3#4 C3H8 nC3H7 iC3H7 C3H6Y aC3H5 nC6H6OOHb nC6H6OOHa iC3H6OOH C3H6OE#3 C3H6OE#4 nC3H7O2 iC3H7O2 CH3OCOOO CH2OCOOOH END THERMO ALL 300.000 1000.000 5000.000 N2 Ranzi 0N 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 2.9266400E+00 1.4879770E-03 -5.6847603E-07 1.0097040E-10 -6.7533509E-15 2 -922.76760E+00 5.9805290E+00 3.2986770E+00 1.4082399E-03 -3.9632218E-06 3 5.6415148E-09 -2.4448540E-12 -1020.9000E00 3.9503720E+00 4 HE Ranzi 0HE 2C 0H 0O 0G 0300.00 5000.00 1000.00 1 3.1250000E+00 -1.4062505E-03 9.3750049E-07 -1.5625008E-10 0.0000000E+00 2 -940.68700E+00 -2.4124130E+00 2.5000000E+00 0.0000000E+00 0.0000000E+00 3 0.0000000E+00 0.0000000E+00 -745.37510E+00 0.9153489E+00 4 AR 120186AR 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 -0.07453750E+04 0.04366001E+02 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.04366001E+02 4 B1O O 1 G 0300.00 5000.00 1000.00 1 0.02542060E+02-0.02755062E-03-0.03102803E-07 0.04551067E-10-0.04368052E-14 2 0.02923080E+06 0.04920308E+02 0.02946429E+02-0.01638166E-01 0.02421032E-04 3 -0.01602843E-07 0.03890696E-11 0.02914764E+06 0.02963995E+02 4 B2CO C 1O 1 G 0300.00 5000.00 1000.00 1 0.03025078E+02 0.01442689E-01-0.05630828E-05 0.01018581E-08-0.06910952E-13 2 -0.01426835E+06 0.06108218E+02 0.03262452E+02 0.01511941E-01-0.03881755E-04 3 0.05581944E-07-0.02474951E-10-0.01431054E+06 0.04848897E+02 4 B3C C 1 G 0300.00 5000.00 1000.00 1 0.02602087E+02-0.01787081E-02 0.09087041E-06-0.01149933E-09 0.03310844E-14 2 0.08542154E+06 0.04195177E+02 0.02498585E+02 0.08085777E-03-0.02697697E-05 3 0.03040729E-08-0.01106652E-11 0.08545878E+06 0.04753459E+02 4 B4CH C 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 0.02072876E-01-0.05134431E-04 3 0.05733890E-07-0.01955533E-10 0.07045259E+06 0.03331588E+02 4 B5CH2 CH2t C 1H 2 G 0300.00 5000.00 1000.00 1 0.03636408E+02 0.01933057E-01-0.01687016E-05-0.01009899E-08 0.01808256E-12 2 0.04534134E+06 0.02156561E+02 0.03762237E+02 0.01159819E-01 0.02489585E-05 3 0.08800836E-08-0.07332435E-11 0.04536791E+06 0.01712578E+02 4 B6CH2 CH2s C 1H 2 G 0300.00 5000.00 1000.00 1 0.03552889E+02 0.02066788E-01-0.01914116E-05-0.01104673E-08 0.02021350E-12 2 0.04984975E+06 0.01686570E+02 0.03971265E+02-0.01699089E-02 0.01025369E-04 3 0.02492551E-07-0.01981266E-10 0.04989368E+06 0.05753207E+00 4 H2 C 0H 2O 0 G 0300.00 5000.00 1000.00 1 2.50170E+00 1.78083E-03 -7.80013E-07 1.48437E-10 -1.03401E-14 2 -6.86891E+02 1.25553E+00 3.43853E+00 1.44314E-04 -1.08191E-07 3 2.16839E-10 -5.54307E-14 -1.03749E+03 -3.92682E+00 4 H2O C 0H 2O 1 G 0300.00 5000.00 1000.00 1 2.68039E+00 3.09623E-03 -9.31393E-07 1.34865E-10 -7.70007E-15 2 -2.99236E+04 6.77857E+00 3.97559E+00 -4.41834E-04 2.45596E-06 3 -1.24431E-09 2.26702E-13 -3.02810E+04 7.71523E-02 4 O2 C 0H 0O 2 G 0300.00 5000.00 1000.00 1 3.19345E+00 1.56657E-03 -6.90657E-07 1.32082E-10 -9.23577E-15 2 -1.05228E+03 5.96618E+00 3.08809E+00 1.60342E-03 -5.34550E-07 3 2.80793E-11 2.98899E-15 -9.93828E+02 6.61069E+00 4 H2O2 C 0H 2O 2 G 0300.00 5000.00 1014.00 1 5.4773972E+00 0.26651844E-02-0.69380576E-06 0.91391290E-10-0.49374605E-14 2 -1.8283678E+04 -4.3962604E+00 0.25265224E+01 0.11391788E-01-0.89037285E-05 3 0.24531213E-08 0.71861218E-13-0.17565287E+05 0.10559545E+02 4 CH4 C 1H 4O 0 G 0300.00 5000.00 1015.00 1 1.6080833E+00 1.03080E-02 -3.71228E-06 6.14185E-10 -3.86748E-14 2 -1.0063071E+04 1.0071469E+01 2.31954E+00 6.54738E-03 -7.48051E-07 3 2.60912E-09 -1.95537E-12 -9.99764E+03 7.24965E+00 4 HCHO C 1H 2O 1 G 0300.00 5000.00 1017.00 1 2.9042036E+00 6.64407E-03 -2.45282E-06 4.12836E-10 -2.63040E-14 2 -1.4432197E+04 7.5065143E+00 2.41049E+00 7.02041E-03 -4.22947E-06 3 4.40116E-09 -2.12647E-12 -1.41114E+04 1.06246E+01 4 CH3OH C 1H 4O 1 G 0300.00 5000.00 1000.00 1 3.2627246E+00 1.05432E-02 -3.54918E-06 5.58743E-10 -3.39236E-14 2 -2.5878233E+04 6.7000162E+00 1.85957E+00 1.25312E-02 -4.47107E-06 3 1.73293E-09 -8.71066E-13 -2.52879E+04 1.46835E+01 4 CO2 C 1H 0O 2 G 0300.00 5000.00 1005.00 1 4.1987614E+00 0.34902790E-02-0.14128319E-05 0.25480168E-09-0.17105678E-13 2 -4.8815925E+04 5.6029915E-01 0.22576122E+01 0.95094619E-02-0.73198071E-05 3 0.20577067E-08 0.10320530E-13-0.48371590E+05 0.10295759E+02 4 CH3OOH C 1H 4O 2 G 0300.00 5000.00 1000.00 1 6.3680096E+00 1.07372E-02 -3.68666E-06 5.88827E-10 -3.61266E-14 2 -1.8426159E+04 -6.0734210E+00 3.09218E+00 1.80223E-02 -7.11862E-06 3 -1.47978E-09 1.45517E-12 -1.74300E+04 1.13028E+01 4 C2H2T C 2H 2O 0 G 0300.00 5000.00 1000.00 1 4.4367751E+00 0.05376039e-01-0.01912817e-04 0.03286379e-08-0.02156710e-12 2 2.5667661E+04 -2.8003706E+00 0.02013562e+02 0.01519045e+00-0.01616319e-03 3 0.09078992e-07-0.01912746e-10 0.02612444e+06 0.08805378e+02 4 C2H4Z C 2H 4O 0 G 0300.00 5000.00 1090.00 1 3.1468116E-01 1.67299E-02 -6.80909E-06 1.22922E-09 -8.23928E-14 2 5.7249923E+03 2.0362721E+01 1.31810E+00 1.44460E-02 -2.74335E-06 3 -3.10835E-09 1.52772E-12 5.26817E+03 1.47233E+01 4 C2H6 C 2H 6O 0 G 0300.00 5000.00 1250.00 1 3.1208877E-01 2.11928E-02 -8.08560E-06 1.39339E-09 -9.03005E-14 2 -1.0989168E+04 2.0203765E+01 9.75454E-01 1.88110E-02 -1.46453E-06 3 -6.38247E-09 2.84067E-12 -1.13111E+04 1.65514E+01 4 CH2COZ C 2H 2O 1 G 0300.00 5000.00 1000.00 1 5.35267E+00 6.94209E-03 -2.50061E-06 4.13231E-10 -2.59692E-14 2 -7.81007E+03 -3.80283E+00 2.99539E+00 1.23540E-02 -4.06499E-06 3 -3.34608E-09 2.24152E-12 -7.15097E+03 8.53716E+00 4 CH3CHO C 2H 4O 1 G 0300.00 5000.00 1000.00 1 4.2598129E+00 0.13486034E-01-0.49183418E-05 0.82515045E-09-0.52694343E-13 2 -2.2171378E+04 2.9348453E+00 0.26969113E+01 0.12334284E-01 0.56746453E-05 3 -0.10870704E-07 0.37648248E-11-0.21403137E+05 0.12530482E+02 4 C2H5OH C 2H 6O 1 G 0300.00 5000.00 1000.00 1 5.6164565E+00 1.59916E-02 -5.36799E-06 8.43422E-10 -5.11406E-14 2 -3.1041093E+04 -3.5594338E+00 9.39858E-01 2.61811E-02 -9.25134E-06 3 -3.45825E-09 2.62098E-12 -2.96238E+04 2.12634E+01 4 C2H5OOH C 2H 6O 2 G 0300.00 5000.00 1000.00 1 8.8514770E+00 1.46991E-02 -4.66630E-06 7.03129E-10 -4.13262E-14 2 -2.3452357E+04 -1.7367763E+01 2.03266E+00 3.20310E-02 -1.79773E-05 3 2.38766E-09 1.07206E-12 -2.15063E+04 1.82187E+01 4 CH3COOOH C 2H 4O 3 G 0300.00 5000.00 1000.00 1 7.8670144E+00 1.42400E-02 -4.81648E-06 7.62396E-10 -4.65514E-14 2 -4.3975652E+04 -9.6455347E+00 2.19569E-01 3.53131E-02 -2.24276E-05 3 3.22888E-09 1.67243E-12 -4.19548E+04 2.96617E+01 4 ! Ajout produits en C2+ !C3H4 0C 3H 4 G 0300.00 5000.00 1000.00 1 ! .54693928E+01 .12151568E-01 -.43443515E-05 .71433565E-09 -.44747395E-13 2 ! .19852377E+05 -.54474335E+01 .22271647E+01 .19307628E-01 -.70081351E-05 3 !-.27282026E-08 .21393857E-11 .20828311E+05 .11726395E+02 4 nC4H8Y 0C 4H 8 G 0300.00 5000.00 1000.00 1 9.2846956E+00 0.19871462E-01-0.65713975E-05 0.10258888E-08-0.62160394E-13 2 -4.6494723E+03 -2.4153237E+01 -0.25869742E+00 0.41475497E-01-0.21317686E-04 3 0.27918821E-08 0.85749311E-12-0.16180958E+04 0.26720718E+02 4 C4H10 0C 4H 10 G 0300.00 5000.00 1000.00 1 7.6947069E+00 .27767614E-01 -.96156327E-05 .15456056E-08 -.95281279E-13 2 -1.9406615E+04 -1.6133800E+01 .59979584E-01 .44005580E-01 -.15532127E-04 3 -.52806315E-08 .40442116E-11 -.17040045E+05 .24565849E+02 4 C2H3CHOZ 0C 3H 4O 1 G 0300.00 5000.00 1000.00 1 .12311886E+02 .12961588E-01 -.61774654E-05 .12501405E-08 -.91169971E-13 2 -.15218951E+05 -.42303177E+02 .93137437E+00 .35574418E-01 -.33347264E-04 3 .28398034E-07 -.11395644E-10 -.10614329E+05 .21059492E+02 4 C2H5CHO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 6.9979400E+00 .18013448E-01 -.62295217E-05 .10005839E-08 -.61661722E-13 2 -2.5678625E+04 -9.4601872E+00 .28277023E+01 .25430365E-01 -.61913220E-05 3 -.50245177E-08 .26785609E-11 -.24271348E+05 .13234089E+02 4 C3H7OH 0C 3H 8O 1 G 0300.00 5000.00 1000.00 1 7.1550134E+00 .22466624E-01 -.76292372E-05 .12097231E-08 -.73884075E-13 2 -3.4674319E+04 -9.4533205E+00 .12350693E+01 .34453284E-01 -.10589133E-04 3 -.54856804E-08 .35146994E-11 -.32804938E+05 .22268148E+02 4 C2H6CO 0C 3H 6O 1 G 0300.00 5000.00 1000.00 1 5.9760363E+00 .19679097E-01 -.70154574E-05 .11513579E-08 -.72035416E-13 2 -2.9341093E+04 -5.3765272E+00 .14577827E+01 .28063715E-01 -.90218518E-05 3 -.24536706E-08 .16730232E-11 -.27794104E+05 .19218454E+02 4 C3H8CO 0C 4H 8O 1 G 0300.00 5000.00 1000.00 1 8.7691955E+00 .24174010E-01 -.83446403E-05 .13376648E-08 -.82271822E-13 2 -3.2998668E+04 -1.7683408E+01 .27316518E+01 .35815358E-01 -.11085016E-04 3 -.44516226E-08 .28435873E-11 -.31006189E+05 .14949604E+02 4 R1H C 0H 1O 0 G 0300.00 5000.00 1000.00 1 2.51382E+00 4.09189E-06 -2.41082E-09 5.71874E-13 -4.70917E-17 2 2.54654E+04 -5.34746E-01 2.51984E+00 -2.59920E-05 6.27898E-08 3 -6.29951E-11 2.23973E-14 2.54641E+04 -5.63259E-01 4 R2OH 0C 0H 1O 1 G 0300.00 5000.00 1000.00 1 3.04144000E+00 6.51385000E-04-1.91218000E-08-1.04196000E-13 4.00330000E-17 2 3.90412000E+03 4.81762000E+00 3.67780000E+00-2.14153000E-04 5.70231000E-08 3 1.71404000E-10-1.84629000E-14 3.63597000E+03 1.19670000E+00 4 R3OOH C 0H 1O 2 G 0300.00 5000.00 1000.00 1 4.72022E+00 1.38622E-03 -1.68457E-07 1.05843E-11 -2.40717E-16 2 -2.41430E+02 -6.85165E-01 1.84854E+00 1.07988E-02 -8.54635E-06 3 4.18415E-10 1.44074E-12 3.26446E+02 1.34319E+01 4 R4CH3 C 1H 3O 0 G 0300.00 5000.00 1022.00 1 2.9723909E+00 0.62323902E-02-0.22190404E-05 0.36577827E-09-0.23059057E-13 2 1.5991251E+04 4.3951629E+00 0.30266473E+01 0.45351572E-02 0.68535263E-06 3 -0.10839243E-08 0.15497636E-12 0.16144411E+05 0.47042460E+01 4 R5CHO C 1H 1O 1 G 0300.00 5000.00 1000.00 1 3.6073097E+00 0.28745262E-02-0.98788814E-06 0.15840323E-09-0.97735176E-14 2 3.2342028E+03 5.4449727E+00 0.35340273E+01 0.20234731E-02 0.51834081E-06 3 -0.37246076E-09-0.60802857E-13 0.33738574E+04 0.62388401E+01 4 R6CH2OH C 1H 3O 1 G 0300.00 5000.00 1000.00 1 0.59332314E+01 0.36190501E-02-0.61752752E-06 0.59083634E-10-0.25698620E-14 2 -0.36182065E+04-0.61733055E+01 0.21966424E+01 0.12963202E-01-0.12844380E-04 3 0.99145598E-08-0.32231225E-11-0.22978342E+04 0.13927387E+02 4 R7CH3O C 1H 3O 1 G 0300.00 5000.00 1000.00 1 6.45804E+00 3.22182E-03 -5.09801E-07 4.41966E-11 -1.69366E-15 2 -8.23233E+02 -1.22475E+01 2.40571E-01 1.87747E-02 -2.13180E-05 3 1.81151E-08 -6.61230E-12 1.35827E+03 2.11815E+01 4 R8CH3OO C 1H 3O 2 G 0300.00 5000.00 1000.00 1 9.7570048E+00 3.04276E-03 -4.67054E-07 3.87833E-11 -1.39425E-15 2 -1.9046130E+03 -2.6874936E+01 1.48937E+00 2.40776E-02 -2.38748E-05 3 1.51535E-08 -4.47557E-12 7.64340E+02 1.69852E+01 4 R9C2HT C 2H 1O 0 G 0300.00 5000.00 1000.00 1 0.40437493E+01 0.36123355E-02-0.95946029E-06 0.12793372E-09-0.69526612E-14 2 0.65947961E+05 0.19703522E+01 0.17718196E+01 0.17070146E-01-0.20073590E-04 3 0.88779526E-08-0.83304159E-12 0.65840078E+05 0.11053392E+02 4 R10C2H3V C 2H 3O 0 G 0300.00 5000.00 1000.00 1 5.0727921E+00 0.54012556E-02-0.12119358E-05 0.14271406E-09-0.71272656E-14 2 3.3707740E+04 -3.0985527E+00 0.12316554E+01 0.14659354E-01-0.95136020E-05 3 0.36466949E-08-0.62640339E-12 0.34934910E+05 0.17314640E+02 4 R11C2H5 C 2H 5O 0 G 0300.00 5000.00 1000.00 1 3.50261E+00 1.26143E-02 -3.65730E-06 5.16642E-10 -2.90469E-14 2 1.24032E+04 5.44236E+00 5.46580E-01 2.04368E-02 -1.16694E-05 3 4.82541E-09 -1.19281E-12 1.32743E+04 2.09001E+01 4 R12CHCOV C 2H 1O 1 G 0300.00 5000.00 1000.00 1 0.06758073E+02 0.02000400E-01-0.02027607E-05-0.01041132E-08 0.01965165E-12 2 0.01901513E+06-0.09071262E+02 0.05047965E+02 0.04453478E-01 0.02268283E-05 3 -0.01482095E-07 0.02250742E-11 0.01965892E+06 0.04818439E+01 4 R13CH2CHO C 2H 3O 1 G 0300.00 5000.00 1000.00 1 9.2088691E+00 0.36510697E-02-0.64394158E-06 0.63296798E-10-0.28066517E-14 2 -7.1802194E+02 -2.4495662E+01 0.13357744E+01 0.22153886E-01-0.20867239E-04 3 0.14634303E-07-0.49802371E-11 0.19974985E+04 0.17885937E+02 4 R14CH3CO C 2H 3O 1 G 0300.00 5000.00 1000.00 1 0.10937184E+02 0.54414349E-03-0.15865876E-07-0.23107392E-12 0.46252823E-16 2 -0.60733809E+04-0.33342125E+02 0.38579266E+01 0.54023149E-02 0.94996667E-05 3 -0.93490025E-08 0.20667194E-11-0.26711941E+04 0.85433064E+01 4 R15C2H5O C 2H 5O 1 G 0300.00 5000.00 1000.00 1 8.79327E+00 8.37917E-03 -1.93446E-06 2.29371E-10 -1.13191E-14 2 -6.03107E+03 -2.23324E+01 -6.00093E-01 3.17670E-02 -2.42586E-05 3 1.08137E-08 -2.26856E-12 -3.08491E+03 2.73650E+01 4 R16C2H4OOH C 2H 5O 2 G 0300.00 5000.00 1000.00 1 9.8523206E+00 0.10040573E-01-0.24779133E-05 0.31358741E-09-0.16472921E-13 2 7.9572554E+02 -2.0532601E+01 0.11050612E+01 0.41490670E-01-0.47184953E-04 3 0.30393178E-07-0.80918614E-11 0.28154634E+04 0.22787066E+02 4 R17C2H5OO C 2H 5O 2 G 0300.00 5000.00 1000.00 1 1.1317384E+01 8.28625E-03 -1.86203E-06 2.18209E-10 -1.07868E-14 2 -6.9786390E+03 -3.2893885E+01 6.72056E-01 3.62757E-02 -3.00008E-05 3 1.38479E-08 -2.84583E-12 -3.78886E+03 2.28869E+01 4 R18CH3COOO C 2H 3O 3 G 0300.00 5000.00 1000.00 1 0.58370619E+01 0.14517937E-01-0.45853781E-05 0.69238965E-09-0.40972888E-13 2 -0.24636797E+05 0.35686111E+00-0.10923432E+01 0.39162144E-01-0.33321889E-04 3 0.13345456E-07-0.16804813E-11-0.23286021E+05 0.34139729E+02 4 R19C3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 4.9242141E+00 1.95492E-02 -6.09862E-06 9.08986E-10 -5.30994E-14 2 9.7114242E+03 1.3299367E-01 -9.97049E-01 4.22637E-02 -3.67683E-05 3 1.83985E-08 -3.66617E-12 1.08489E+04 2.87294E+01 4 R20C4H9 C 4H 9O 0 G 0300.00 5000.00 1000.00 1 7.0528219E+00 2.53221E-02 -8.04531E-06 1.21383E-09 -7.14512E-14 2 5.5184300E+03 -9.1858705E+00 -5.06119E-01 5.07221E-02 -3.74398E-05 3 1.45966E-08 -1.90079E-12 7.19571E+03 2.83231E+01 4 R21CH3OCO C 2H 3O 2 G 0300.00 5000.00 1000.00 1 9.73659E+00 7.42432E-03 -2.65641E-06 4.25031E-10 -2.51824E-14 2 -2.36015E+04 -2.36353E+01 4.16215E+00 1.38037E-02 -3.08486E-07 3 -4.56430E-09 1.46909E-12 -2.10130E+04 8.64301E+00 4 R22CO2H C 1H 1O 2 G 0300.00 5000.00 1000.00 1 0.28981850E+01 0.68517160E-02 0.10166207E-05-0.48945155E-08 0.20869597E-11 2 -0.24374113E+05 0.12058191E+02 0.52000489E+01 0.33457270E-02-0.66695446E-06 3 0.71988131E-10-0.33980889E-14-0.25185346E+05-0.62765884E+00 4 R23C2H3O2B C 2H 3O 2 G 0300.00 5000.00 1000.00 1 0.93246222E+01 0.69435383E-02-0.16960130E-05 0.21230508E-09-0.11030391E-13 2 -0.33662379E+05-0.23251938E+02 0.18895344E+00 0.34251921E-01-0.33446948E-04 3 0.17838767E-07-0.40593453E-11-0.31194209E+05 0.23558701E+02 4 R24C2H4OH T 4/83 C 2H 5O 10 0G 300.00 5000.0 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 4 R25C2H4OH T 4/83 C 2O 1H 5 0G 300.000 5000.00 1000.0 1 0.67665424E+01 0.11634436E-01-0.37790651E-05 0.53828875E-09-0.27315345E-13 2 -0.56092969E+04-0.93980442E+01 0.24813328E+01 0.16790036E-01 0.37755499E-05 3 -0.13923497E-07 0.60095193E-11-0.40120054E+04 0.14581622E+02-0.25172860E+04 4 C2H4OE#3 C 2H 4O 1 G 0300.00 5000.00 1000.00 1 0.43148279E+01 0.13877206E-01-0.51784232E-05 0.88229646E-09-0.56921298E-13 2 -0.86852227E+04-0.43943405E+00-0.92033523E+00 0.26421962E-01-0.13407433E-04 3 0.31399369E-09 0.14228568E-11-0.71333140E+04 0.27113031E+02 4 C4H10 C 4H 10O 0 G 0300.00 5000.00 1000.00 1 0.55067954E+01 0.31596962E-01-0.11530673E-04 0.19345534E-08-0.12350010E-12 2 -0.19591121E+05-0.62015610E+01-0.29709861E+00 0.45034774E-01-0.15623926E-04 3 -0.66052155E-08 0.48670018E-11-0.18004875E+05 0.24098099E+02 4 C2H4OE#3 C 2H 4O 1 G 0300.00 5000.00 1000.00 1 0.43148279E+01 0.13877206E-01-0.51784232E-05 0.88229646E-09-0.56921298E-13 2 -0.86852227E+04-0.43943405E+00-0.92033523E+00 0.26421962E-01-0.13407433E-04 3 0.31399369E-09 0.14228568E-11-0.71333140E+04 0.27113031E+02 4 DME CH3OCH3 T03/10C 2H 6O 1 0G 0200.00 6000.00 1000.00 1 5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14 2 -2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05 3 -6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01-2.21221696E+04 4 CH3OCH2 A10/04C 2H 5O 1 0G 0200.00 6000.00 1000.00 1 5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2 -2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3 -2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4 CH3OCH2OO C 2H 5O 3 0G 0300.00 5000.00 1000.00 1 1.00286395E+01 1.58842360E-02-6.29591269E-06 1.13789177E-09-7.71016422E-14 2 -2.17933846E+04-2.24286276E+01 3.65344167E+00 2.29312733E-02 8.67899812E-06 3 -2.61559395E-08 1.15345498E-11-1.94445649E+04 1.32554059E+01 4 CH2OCH2OOH C 2H 5O 3 G 0300.00 5000.00 1000.00 1 0.88931665E+01 0.14856275E-01-0.42978832E-05 0.61254624E-09-0.35001577E-13 2 -0.16979703E+05-0.13710003E+02-0.71149361E+00 0.54937188E-01-0.61194682E-04 3 0.34806821E-07-0.78037516E-11-0.15444719E+05 0.31548222E+02 4 CH3OCHO C 2H 4O 2 G 0300.00 5000.00 1000.00 1 0.65293946E+01 0.13690884E-01-0.48712491E-05 0.80277185E-09-0.50610283E-13 2 -0.45021242E+05-0.58936043E+01 0.85531938E+00 0.29057657E-01-0.18263183E-04 3 0.42703157E-08 0.17189619E-12-0.43477965E+05 0.23419239E+02 4 C2H4O2#4 C 2H 4O 2 G 0300.00 5000.00 1000.00 1 -0.47182927E+01 0.33776067E-01-0.15491216E-04 0.30527412E-08-0.21846912E-12 2 -0.25211508E+05 0.48415741E+02-0.10165618E+02 0.65463521E-01-0.55734439E-04 3 0.15732375E-07 0.10131350E-11-0.25609730E+05 0.69944244E+02 4 OOCH2OCH2OOH C 2H 5O 5 G 0300.00 5000.00 1000.00 1 0.40462112E+01 0.29200273E-01-0.10400476E-04 0.17154187E-08-0.10821949E-12 2 -0.33197789E+05 0.19002937E+02-0.33308010E+01 0.73134266E-01-0.70349764E-04 3 0.26705859E-07-0.17242351E-11-0.33729086E+05 0.48076046E+02 4 HOOCH2OCHO C 2H 4O 4 G 0300.00 5000.00 1000.00 1 0.71282282E+01 0.18884271E-01-0.68278914E-05 0.11378649E-08-0.72287879E-13 2 -0.59145543E+05-0.42533112E+00-0.11560085E+01 0.51376261E-01-0.42924607E-04 3 0.12508748E-07 0.43121892E-12-0.58018480E+05 0.38440350E+02 4 CH3OCH2OOH C 2H 6O 3 G 0300.00 5000.00 1000.00 1 0.65259910E+01 0.22089977E-01-0.79746960E-05 0.13278194E-08-0.84318830E-13 2 -0.38817000E+05-0.30500565E+01 0.15044242E+00 0.45970250E-01-0.33280405E-04 3 0.82200264E-08 0.80695254E-12-0.37847660E+05 0.27243038E+02 4 CH3OCH2O C 2H 5O 2 G 0300.00 5000.00 1000.00 1 0.47414083E+01 0.17913545E-01-0.57515963E-05 0.88226493E-09-0.52972553E-13 2 -0.20318984E+05 0.23299332E+01-0.25552566E+01 0.45572504E-01-0.39327217E-04 3 0.16174022E-07-0.21374107E-11-0.19065979E+05 0.37286217E+02 4 OCH2OCHO C 2H 3O 3 G 0300.00 5000.00 1000.00 1 0.63006139E+01 0.13230845E-01-0.39862603E-05 0.58521610E-09-0.34140222E-13 2 -0.41045625E+05-0.11384125E+01-0.36958053E+01 0.49928922E-01-0.46756268E-04 3 0.18607595E-07-0.19910894E-11-0.39255781E+05 0.47083111E+02 4 OCHO C 1H 1O 2 G 0300.00 5000.00 1000.00 1 0.50893793E+01 0.34082434E-02-0.67932268E-06 0.72842121E-10-0.33956424E-14 2 -0.21332758E+05-0.18100777E+01 0.12551943E+01 0.12876844E-01-0.76363885E-05 3 0.74512430E-09 0.64322430E-12-0.20211246E+05 0.18299715E+02 4 CH2OCHO C 2H 3O 2 G 0300.00 5000.00 1000.00 1 0.84688988E+01 0.73640589E-02-0.17983670E-05 0.22659694E-09-0.11908973E-13 2 -0.23049457E+05-0.14210083E+02 0.11617779E-01 0.37900977E-01-0.45887107E-04 3 0.30573151E-07-0.83401428E-11-0.21085381E+05 0.27684738E+02 4 OOCH2OCHO C 2H 3O 4 G 0300.00 5000.00 1000.00 1 0.85139647E+01 0.13652600E-01-0.40778746E-05 0.59428384E-09-0.34457822E-13 2 -0.41900039E+05-0.96149178E+01-0.23575883E+01 0.54376155E-01-0.51527091E-04 3 0.20038998E-07-0.18845635E-11-0.40065016E+05 0.42465122E+02 4 HOOCH2OCO C 2H 3O 4 G 0300.00 5000.00 1000.00 1 0.85469713E+01 0.12639360E-01-0.35605667E-05 0.49777782E-09-0.28068129E-13 2 -0.37064312E+05-0.62442398E+01-0.70350951E+00 0.49297594E-01-0.48449416E-04 3 0.20571472E-07-0.26183218E-11-0.35680375E+05 0.37398342E+02 4 HOOCH2O C 1H 3O 3 G 0300.00 5000.00 1000.00 1 0.49785396E+00 0.18224888E-01-0.62859067E-05 0.10141499E-08-0.63038970E-13 2 -0.12036847E+05 0.30297577E+02-0.16220864E+01 0.39559957E-01-0.40179089E-04 3 0.17700215E-07-0.20797537E-11-0.13054886E+05 0.35495285E+02 4 C2H2O3#4 04/11/13 THERMC 2H 2O 3 0G 300.000 5000.000 1473.000 1 1.35799851E+01 6.94169277E-04 6.94912490E-07-1.76348770E-10 1.21544528E-14 2 -5.91406472E+04-5.14220094E+01-1.10971613E+01 7.40665230E-02-8.06940702E-05 3 3.96869288E-08-7.25499950E-12-5.25211263E+04 7.49028236E+01 4 aC3H5 C 3H 5O 0 G 0300.00 5000.00 1000.00 1 0.92140284E+01 0.40212844E-01-0.13586268E-04 0.21604276E-08-0.13296032E-12 2 -0.35148047E+03-0.16373543E+02-0.19159947E+00 0.69346316E-01-0.39236009E-04 3 0.50157776E-08 0.29564953E-11 0.17055962E+04 0.30565491E+02 4 C3H6Y 0C 3H 6 G 0300.00 5000.00 1000.00 1 4.9872200E+00 .17638993E-01 -.62266308E-05 .10151433E-08 -.63235977E-13 2 -2.5513286E+02 -2.3657628E+00 .55598283E+00 .27091531E-01 -.10752104E-04 3 -.97539210E-09 .14314721E-11 .11570190E+04 .21344173E+02 4 nC3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 5.85013488E+00 1.94012425E-02-7.42211230E-06 1.30788493E-09-8.69984013E-14 2 9.03182506E+03-5.04020295E+00 1.35441672E+00 2.65475607E-02-3.68331749E-06 3 -1.09463738E-08 5.74402104E-12 1.05949787E+04 1.96138701E+01 4 iC3H7 C 3H 7O 0 G 0300.00 5000.00 1000.00 1 4.91580558E+00 2.04991333E-02-7.90819830E-06 1.40192885E-09-9.36630872E-14 2 7.80114029E+03-3.07210999E-01 2.94493649E+00 1.18933566E-02 2.90777788E-05 3 -4.05811282E-08 1.54439873E-11 9.12235630E+03 1.35153749E+01 4 C3H8 0C 3H 8 G 0300.00 5000.00 1000.00 1 5.4507891E+00 .22160569E-01 -.77296281E-05 .12495476E-08 -.77377605E-13 2 -1.5616278E+04 -6.1404564E+00 -.31831896E+00 .34746405E-01 -.12885018E-04 3 -.35057037E-08 .30165358E-11 -.13851594E+05 .24514595E+02 4 iC3H7O2 C 3H 7O 2 G 0300.00 5000.00 1000.00 1 9.87368193E+00 2.09501109E-02-8.07066372E-06 1.42952902E-09-9.54580678E-14 2 -1.24197165E+04-2.29137242E+01 2.44692500E+00 3.80957902E-02-1.80997475E-05 3 -1.71145492E-09 3.31549351E-12-1.01320250E+04 1.64368794E+01 4 nC3H7O2 C 3H 7O 2 G 0300.00 5000.00 1000.00 1 1.02602892E+01 2.07060023E-02-8.01020107E-06 1.42329999E-09-9.52687142E-14 2 -1.03846627E+04-2.43098698E+01 1.14224860E+00 4.08920651E-02-1.61090805E-05 3 -8.22163886E-09 6.54173680E-12-7.58921719E+03 2.40788471E+01 4 nC6H6OOHb C 3H 7O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 1.17062031E+01 1.88371083E-02-7.28195519E-06 1.29416224E-09-8.66706901E-14 2 -3.58100317E+03-3.00126027E+01 3.46576041E+00 3.13408759E-02 3.60590769E-06 3 -2.69217413E-08 1.29436733E-11-7.86448417E+02 1.50952741E+01 4 nC6H6OOHa C 3H 7O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 1.29177059E+01 1.80231461E-02-7.05541224E-06 1.26531526E-09-8.53029587E-14 2 -3.02126014E+03-3.75958124E+01 2.58190687E+00 3.61430842E-02-8.69829577E-07 3 -2.61948238E-08 1.33691015E-11 3.53188156E+02 1.83620175E+01 4 iC3H6OOH C 3H 7O 2 G 0300.00 5000.00 1000.00 1 !Thermochimie Gaussian 1.28668328E+01 1.76338401E-02-6.78364569E-06 1.20153353E-09-8.02742844E-14 2 -4.20217482E+03-3.79249209E+01 1.97604962E+00 4.56397870E-02-2.76518264E-05 3 9.18026823E-10 3.92357201E-12-1.09952376E+03 1.88140572E+01 4 C3H6OE#3 C 3H 6O 1 G 0300.00 5000.00 1000.00 1 0.71031427E+01 0.18753586E-01-0.67436472E-05 0.11200114E-08-0.71012281E-13 2 -0.15019154E+05-0.13339043E+02 0.74423306E-01 0.35190679E-01-0.25911300E-04 3 0.17298602E-07-0.65269183E-11-0.12573230E+05 0.24581474E+02 4 C3H6OE#4 C 3H 6O 1 G 0300.00 5000.00 1000.00 1 0.41926983E+00 0.32915182E-01-0.14498929E-04 0.27762874E-08-0.19458094E-12 2 -0.11861491E+05 0.19367895E+02 0.42862228E+00 0.19593410E-01 0.25290266E-04 3 -0.38973763E-07 0.15062649E-10-0.11086957E+05 0.22832840E+02 4 CH3OCOOO C 2H 3O 4 G 0300.00 5000.00 1000.00 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.41832469E+05 0.38100830E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.41832469E+05 0.38100830E+02 4 CH2OCOOOH C 2H 3O 4 G 0300.00 5000.00 1000.00 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -0.46899805E+05 0.34774960E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-0.46899805E+05 0.34774960E+02 4 CH3OCHOOH C 2H 5O 3 G 0300.00 5000.00 1000.00 1 0.84881096E+01 0.14941929E-01-0.42808647E-05 0.60587296E-09-0.34454979E-13 2 -0.17542047E+05-0.11175434E+02-0.91202438E+00 0.57264362E-01-0.69648784E-04 3 0.44207820E-07-0.11178618E-10-0.16185479E+05 0.32371979E+02 4 END REACTIONS ! Pascal C0 C2 lumped data base ********************************************* ! VERSION X.X 01/2002 ************************************************** !REACTIONS DE LA MATRICE O(0)C(y)H(z)! !REACTIONS DE H2! R1H+R1H+M=H2+M 1.87E18 -1.00 0.0 !(1,-1)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ H2/0.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ !REACTIONS DE B4CH! B4CH+R1H=B3C+H2 7.8E13 0. 0. !(2,-2)! !REACTIONS DE B6CH2! B6CH2+M=B5CH2+M 1.51E13 0.0 0.0 !(3,-3)! N2/.4/ O2/.4/ B2CO/.75/ CO2/1.5/ H2O/6.5/ CH4/.48/ HE/0.35/ C2H4Z/1.6/ AR/.24/ B6CH2+R1H=B4CH+H2 3.0E13 0. 0. !(4,-4)! !REACTIONS DE B5CH2! B5CH2+R1H=B4CH+H2 6.0E12 0. -1.8E3 !(5,-5)! B5CH2+B3C=R9C2HT+R1H 5.0E13 0. 0. !(6,-6)! B5CH2+B5CH2=>C2H2T+R1H+R1H 1.2E14 0. 0.8E3 !(7)! !REACTIONS DE R4CH3! R4CH3+M=B5CH2+R1H+M 2.91E16 0.0 90.7E3 !(8,-8)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R4CH3+R1H=B6CH2+H2 6.0E13 0. 15.0E3 !(9,-9)! R4CH3+B4CH=R10C2H3V+R1H 3.0E13 0. 0. !(10,-10) R4CH3+B6CH2=C2H4Z+R1H 1.8E13 0. 0. !(11,-11)! R4CH3+B5CH2=C2H4Z+R1H 4.2E13 0. 0. !(12,-12)! R4CH3+B3C=C2H2T+R1H 5.0E13 0. 0. !(13,-13)! R4CH3+R4CH3(+M)=>C2H6(+M) 3.61E13 0. 0. !(14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 3.63E41 -7.0 2.76E3 / TROE / 0.62 73 1180 / C2H6(+M)=>R4CH3+R4CH3(+M) 1.8E21 -1.24 90.9E3 !(-14)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.89E49 -8.24 93.7E3/ TROE / 0.62 73 1180 / R4CH3+R4CH3=R11C2H5+R1H 3.0E13 0. 13.5E3 !(15,-15)! R4CH3+R4CH3=C2H4Z+H2 2.1E14 0. 19.3E3 !(16,-16)! !REACTIONS DE CH4! R1H+R4CH3(+M)=>CH4(+M) 1.67E14 0. 0. !(17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.408E24 -1.8 0.0 / TROE / 0.37 3315 61 / CH4(+M)=>R4CH3+R1H(+M) 2.4E16 0. 105.0E3 !(-17)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/0.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.29E18 0.00 90.9E3 / TROE / 0 1350 1 7830 / CH4(+CH4)=>R4CH3+R1H(+CH4) 2.4E16 0. 105.0E3 !(-17')! LOW / 8.43E17 0.00 90.9E3 / TROE / 0.69 90 2210 / CH4+R1H=R4CH3+H2 1.3E04 3. 8.0E3 !(18,-18)! CH4+B4CH=C2H4Z+R1H 3.0E13 0. -0.4E3 !(19,-19)! CH4+B6CH2=R4CH3+R4CH3 4.2E13 0. 0. !(20,-20)! !REACTIONS DE R9C2HT! R9C2HT+B6CH2=C2H2T+B4CH 1.8E13 0. 0. !(21,-21)! R9C2HT+B5CH2=C2H2T+B4CH 1.8E13 0. 0. !(22,-22)! R9C2HT+CH4=C2H2T+R4CH3 1.2E12 0. 0. !(23,-23)! !REACTIONS DE C2H2T! C2H2T+M=R9C2HT+R1H+M 1.14E17 0. 107.0E3 !(24,-24)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H2T+R1H=R9C2HT+H2 6.6E13 0. 27.7E3 !(25,-25)! !REACTIONS DE R10C2H3V! R10C2H3V(+M)=C2H2T+R1H(+M) 2.0E14 0. 39.8E3 !(26,-26)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 1.19E42 -7.50 45.55E3 / TROE /0.35 1.0 1.E8/ R10C2H3V+R1H=C2H2T+H2 1.2E13 0. 0. !(27,-27)! R10C2H3V+B6CH2=C2H2T+R4CH3 1.8E13 0. 0. !(28,-28)! R10C2H3V+B5CH2=C2H2T+R4CH3 1.8E13 0. 0. !(29,-29)! R10C2H3V+R4CH3=CH4+C2H2T 3.9E11 0. 0. !(30,-30)! R10C2H3V+R9C2HT=2C2H2T 9.6E11 0. 0. !(31,-31)! R10C2H3V+R10C2H3V=C2H4Z+C2H2T 9.6E11 0. 0. !(32,-32)! !REACTIONS DE C2H4Z! C2H4Z+M=C2H2T+H2+M 9.97E16 0. 71.6E3 !(33,-33)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H4Z+M=R10C2H3V+R1H+M 7.40E17 0. 96.7E3 !(34,-34)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ C2H4Z+R1H=R10C2H3V+H2 5.0E7 1.93 13.0E3 !(35,-35)SLAGLE96! C2H4Z+R4CH3=CH4+R10C2H3V 6.3E11 0. 16.0E3 !(36,-36)BACK89! !REACTIONS DE R11C2H5! R11C2H5(+M)=C2H4Z+R1H(+M) 8.2E13 0. 40.0E3 !(37,-37) BAULCH94! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ LOW / 3.40E17 0.00 33.4E3 / TROE / 0.75 97 1379/ R11C2H5+R1H=C2H4Z+H2 1.8E12 0. 0. !(38,-38)! R11C2H5+R1H=C2H6 3.6E13 0. 0. !(39,-39>! R11C2H5+B6CH2=C2H4Z+R4CH3 9.0E12 0. 0. !(40,-40)! R11C2H5+B5CH2=C2H4Z+R4CH3 1.8E13 0. 0. !(41,-41)! R11C2H5+R4CH3=C2H4Z+CH4 1.1E12 0. 0. !(42,-42)! R11C2H5+R9C2HT=C2H2T+C2H4Z 1.8E12 0 0. !(43,-43)! R11C2H5+R10C2H3V=2C2H4Z 4.8E11 0. 0. !(44,-44)! R11C2H5+R10C2H3V=C2H2T+C2H6 4.8E11 0. 0. !(45,-45)! R11C2H5+R11C2H5=C2H4Z+C2H6 1.4E12 0. 0. !(46,-46)! !REACTIONS DE C2H6! C2H6+M=C2H4Z+H2+M 2.3E17 0. 67.4E3 !(47,-47)! C2H6+R1H=R11C2H5+H2 1.4E9 1.5 7.4E3 !(48,-48)! C2H6+B6CH2=R4CH3+R11C2H5 1.1E14 0. 0. !(49,-49)! C2H6+R4CH3=R11C2H5+CH4 1.5E-7 6.0 5.8E3 !(50,-50)! C2H6+R9C2HT=C2H2T+R11C2H5 3.6E12 0. 0. !(51,-51)! C2H6+R10C2H3V=R11C2H5+C2H4Z 6.0E2 3.3 10.5E3 !(52,-52)! !***************************************************************************! !***************************************************************************! !REACTIONS DE LA MATRICE O(x)C(y)H(z) x>0 ! !REACTIONS DE B1O! B1O+H2=R2OH+R1H 5.1E4 2.67 6.2E3 !(53,-53)! B1O+B4CH=B2CO+R1H 3.9E13 0. 0. !(54,-54)! B1O+B4CH=B3C+R2OH 1.5E13 0. 4.7E3 !(55,-55)! B1O+B6CH2=>B2CO+2R1H 1.5E13 0. 0. !(56) ! B1O+B6CH2=B2CO+H2 1.5E13 0. 0. !(57,-57) ! B1O+B5CH2=>B2CO+2R1H 7.2E13 0. 0. !(58) ! B1O+B5CH2=B2CO+H2 4.8E13 0. 0. !(59,-59)! B1O+R4CH3=HCHO+R1H 8.4E13 0. 0. !(60,-60)! B1O+R4CH3=R7CH3O 8.0E15 -2.12 0.6E3 !(61,-61)! B1O+CH4=R4CH3+R2OH 7.2E8 1.56 8.4E3 !(62,-62)! B1O+R9C2HT=B4CH+B2CO 1.0E13 0. 0. !(63,-63)! B1O+C2H2T=B5CH2+B2CO 2.17E06 2.1 1.6E3 !(64,-64)! B1O+C2H2T=R12CHCOV+R1H 5.06E06 2.1 1.6E3 !(65,-65)! B1O+R10C2H3V=R4CH3+B2CO 3.0E13 0. 0. !(66,-66)! B1O+R10C2H3V=CH2COZ+R1H 9.6E13 0. 0. !(67,-67)! B1O+C2H4Z=R4CH3+R5CHO 8.1E6 1.88 0.2E3 !(68,-68)! B1O+C2H4Z=HCHO+B5CH2 4.00E5 1.88 0.2E3 !(69,-69)! B1O+C2H4Z=CH2COZ+H2 6.6E5 1.88 0.2E3 !(70,-70)! B1O+C2H4Z=R13CH2CHO+R1H 4.7E6 1.88 0.2E3 !(71,-71)! B1O+C2H4Z=R2OH+R10C2H3V 1.5E7 1.91 3.7E3 !(72,-72)! B1O+R11C2H5=HCHO+R4CH3 1.1E13 0. 0. !(73,-73)! B1O+R11C2H5=CH3CHO+R1H 5.5e13 0. 0. !(74,-74)! B1O+R11C2H5=C2H4Z+R2OH 3.0E13 0. 0. !(75,-75)! B1O+C2H6=R11C2H5+R2OH 1.0E9 1.5 5.8E3 !(76,-76)! !REACTIONS DE R2OH! R1H+B1O+M=R2OH+M 1.18E19 -1.0 0.0 !(77,-77)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R1H+R2OH+M=H2O+M 5.53E+22 -2.0 0.0 !(78,-78)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/2.55/ CH4/3.0/ C2H6/3.0/ AR/0.15/ N2/0.4/ HE/0.35/ R2OH+H2=R1H+H2O 1.0E8 1.6 3.3E3 !(79,-79)! R2OH+B3C=B2CO+R1H 5.0E13 0. 0. !(80,-80)! R2OH+B4CH=R5CHO+R1H 3.0E13 0. 0. !(81,-81)! R2OH+B6CH2=HCHO+R1H 3.0E13 0. 0. !(82,-82)! R2OH+B5CH2=HCHO+R1H 1.8E13 0. 0. !(83,-83)! R2OH+R4CH3=B6CH2+H2O 7.2E13 0. 2.7E3 !(84,-84)! R2OH+R4CH3(+M)=CH3OH(+M) 6.0E13 0. 0. !(85,-85)! LOW /1.4E44 -8.2 0./ TROE /0.82 200. 1438./ R2OH+R4CH3=HCHO+H2 3.2E12 -0.53 10.8E3 !(86,-86)! R2OH+R4CH3=R7CH3O+R1H 5.7E12 -0.23 13.9E3 !(87,-87)! R2OH+CH4=R4CH3+H2O 1.6E7 1.83 2.7E3 !(88,-88)! R2OH+R9C2HT=C2H2T+B1O 1.8E13 0. 0. !(89,-89)! R2OH+R9C2HT=B5CH2+B2CO 1.8E13 0. 0. !(90,-90)! R2OH+R9C2HT=R12CHCOV+R1H 2.0E13 0. 0. !(91,-91)! R2OH+C2H2T=R9C2HT+H2O 1.4E4 2.68 12.0E3 !(92,-92)! R2OH+C2H2T=CH2COZ+R1H 2.2E-4 4.5 -1.0E3 !(93,-93)! R2OH+C2H2T=R4CH3+B2CO 4.8E-4 4. -2.0E3 !(94,-94)! R2OH+R10C2H3V=C2H2T+H2O 3.0E13 0. 0. !(95,-95)! R2OH+R10C2H3V=CH3CHO 3.0E13 0. 0. !(96,-96)! R2OH+C2H4Z=R10C2H3V+H2O 2.0E13 0. 5.9E3 !(97,-97)! R2OH+C2H4Z=R4CH3+HCHO 2.0E12 0. 0.9E3 !(98,-98)! R2OH+R11C2H5=C2H4Z+H2O 2.4E13 0. 0. !(99,-99)! R2OH+R11C2H5=>R4CH3+R1H+HCHO 2.4E13 0. 0. !(100) ! R2OH+C2H6=R11C2H5+H2O 7.2E6 2. 0.9E3 !(101,-101)! R2OH+R2OH=H2O+B1O 1.5E9 1.14 0.1E3 !(102,-102)! !REACTIONS DE H2O! H2O+B4CH=R6CH2OH 5.7E12 0. -0.8E3 !(103,-103)! H2O+B6CH2=CH3OH 1.8E13 0. 0. !(104,-104)! !REACTIONS DE B2CO! B2CO+R4CH3(+M)=R14CH3CO(+M) 5.0E11 0. 6.9E3 !(105,-105)! LOW /1.1E14 0. 3.8E3/ TROE /0.5 1.0 1.0E8/ B2CO+B1O+M=CO2+M 1.54E15 0.0 3.0E3 !(106,-106)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ B2CO+R2OH=CO2+R1H 6.3E6 1.5 -0.5E3 !(107,-107)! !REACTIONS DE R5CHO! R5CHO+M=R1H+B2CO+M 1.9E17 -1. 17.0E3 !(108,-108)! H2/2.0/ B2CO/1.5/ CO2/2.0/ H2O/6.0/ R5CHO+R1H=H2+B2CO 9.0E13 0. 0. !(109,-109)! R5CHO+R1H=B1O+B5CH2 4.0E13 0. 102.5E3 !(110,-110)! R5CHO+B6CH2=R4CH3+B2CO 1.8E13 0. 0. !(111,-111)! R5CHO+B5CH2=R4CH3+B2CO 1.8E13 0. 0. !(112,-112)! R5CHO+R4CH3=CH4+B2CO 1.2E14 0. 0. !(113,-113)! R5CHO+R4CH3=CH3CHO 1.8E13 0. 0. !(114,-114)! R4CH3+HCHO=R5CHO+CH4 7.7E-8 6.1 1.97E3 !(115,-115)! R5CHO+R9C2HT=C2H2T+B2CO 6.0E13 0. 0. !(116,-116)! R5CHO+R10C2H3V=C2H4Z+B2CO 9.0E13 0. 0. !(117,-117)! R10C2H3V+HCHO=R5CHO+C2H4Z 5.4E3 2.81 5.9E3 !(118,-118)! R5CHO+R11C2H5=C2H6+B2CO 1.2E14 0. 0. !(119,-119)! R11C2H5+HCHO=R5CHO+C2H6 5.57E3 2.81 5.86E3 !(120,-120)! R5CHO+B1O=R1H+CO2 3.0E13 0. 0. !(121,-121)! R5CHO+B1O=R2OH+B2CO 3.0E13 0. 0. !(122,-122)! R5CHO+R2OH=H2O+B2CO 1.1E14 0. 0. !(123,-123)! R5CHO+R5CHO=HCHO+B2CO 3.0E13 0. 0. !(124,-124)! !REACTIONS DE HCHO! HCHO+M=R5CHO+R1H+M 1.40E36 -5.54 96.8E3 !(125,-125)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ HCHO+M=H2+B2CO+M 3.26E36 -5.54 96.8E3 !(126,-126)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ HCHO+R1H=R5CHO+H2 1.3E8 1.62 2.1E3 !(127,-127)! HCHO+B4CH=R13CH2CHO 9.6E13 0. -0.5E3 !(128,-128)! HCHO+B6CH2=R4CH3+R5CHO 1.2E12 0. 0. !(129,-129)! HCHO+B1O=R5CHO+R2OH 4.1E11 0.57 2.7E3 !(130,-130)! HCHO+R2OH=R5CHO+H2O 7.82E7 1.63 -1.06E3 !(131,-131) ; nouvelles données M. Cord ! !REACTIONS DE R7CH3O! R7CH3O+M=HCHO+R1H+M 1.55E14 0.00 13.5E3 !(132,-132)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R7CH3O+R1H=HCHO+H2 1.8E13 0. 0. !(133,-133)! R7CH3O+B6CH2=R4CH3+HCHO 1.8E13 0. 0. !(134,-134)! R7CH3O+B5CH2=R4CH3+HCHO 1.8E13 0. 0. !(135,-135)! R7CH3O+R4CH3=HCHO+CH4 2.4E13 0. 0. !(136,-136)! R7CH3O+CH4=R4CH3+CH3OH 1.6E11 0. 8.8E3 !(137,-137)! R7CH3O+R9C2HT=HCHO+C2H2T 2.4E13 0. 0. !(138,-138)! R7CH3O+R10C2H3V=HCHO+C2H4Z 2.4E13 0. 0. !(139,-139)! R7CH3O+C2H4Z=HCHO+R11C2H5 1.2E11 0. 6.7E3 !(140,-140)! R7CH3O+R11C2H5=HCHO+C2H6 2.4E13 0. 0. !(141,-141)! R7CH3O+C2H6=R11C2H5+CH3OH 2.4E11 0. 7.0E3 !(142,-142)! R7CH3O+B1O=HCHO+R2OH 1.8E12 0. 0. !(143,-143)! R7CH3O+R2OH=HCHO+H2O 1.8E13 0. 0. !(144,-144)! R7CH3O+B2CO=R4CH3+CO2 1.6E13 0. 11.7E3 !(145,-145)! R7CH3O+R5CHO=CH3OH+B2CO 9.1E13 0. 0. !(146,-146)! R7CH3O+HCHO=CH3OH+R5CHO 1.0E11 0. 3.0E3 !(147,-147)! R7CH3O+R7CH3O=CH3OH+HCHO 6.0E13 0. 0. !(148,-148)! !REACTIONS DE R6CH2OH! R6CH2OH+M=HCHO+R1H+M 1.26E16 0.00 30.0E3 !(149,-149)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ R6CH2OH+R1H=R4CH3+R2OH 9.6E13 0. 0. !(150,-150)! R6CH2OH+R1H=HCHO+H2 6.0E12 0. 0. !(151,-151)! R6CH2OH+H2=CH3OH+R1H 6.7E5 2. 13.4E3 !(152,-152)! R6CH2OH+B6CH2=CH3CHO+R1H 1.8E13 0. 0. !(153,-153)! R6CH2OH+B5CH2=C2H4Z+R2OH 2.4E13 0. 0. !(154,-154)! R6CH2OH+B5CH2=R4CH3+HCHO 1.2E12 0. 0. !(155,-155)! R6CH2OH+R4CH3=C2H5OH 1.2E13 0. 0. !(156,-156)! R6CH2OH+R4CH3=CH4+HCHO 2.4E12 0. 0. !(157,-157)! R6CH2OH+CH4=CH3OH+R4CH3 21.7 3.1 16.2E3 !(158,-158)! R6CH2OH+R9C2HT=C2H2T+HCHO 4.8E13 0. 0. !(159,-159)! !la constante de vitesse du processus 159 est globalisee! !R6CH2OH+R9C2HT=C3H3+R2OH 1.2E13 0. 0. !(159a,-159a)! !R6CH2OH+R9C2HT=C2H2T+HCHO 3.6E13 0. 0. !(159b,-159b)! R6CH2OH+C2H2T=R10C2H3V+HCHO 7.2E11 0. 9.0E3 !(160,-160)! R6CH2OH+R10C2H3V=C2H4Z+HCHO 4.2E13 0. 0. !(161,-161)! !La constante de vitesse du processus 161 est globalisee! R6CH2OH+R11C2H5=C2H4Z+CH3OH 2.4E12 0. 0. !(162,-162)! R6CH2OH+R11C2H5=C2H6+HCHO 2.4E12 0. 0. !(163,-163)! R6CH2OH+C2H6=CH3OH+R11C2H5 199. 3. 14.0E3 !(164,-164)! R6CH2OH+B1O=HCHO+R2OH 4.2E13 0. 0. !(165,-165)! R6CH2OH+R2OH=H2O+HCHO 2.4E13 0. 0. !(166,-166)! R6CH2OH+R5CHO=CH3OH+B2CO 1.2E14 0. 0. !(168,-168)! R6CH2OH+R5CHO=HCHO+HCHO 1.8E14 0. 0. !(169,-169)! R6CH2OH+HCHO=CH3OH+R5CHO 5.5E3 2.8 5.9E3 !(170,-170)! R6CH2OH+R7CH3O=CH3OH+HCHO 2.4E13 0. 0. !(171,-171)! R6CH2OH+R6CH2OH=CH3OH+HCHO 1.4E13 0. 0. !(172,-172)! !la constante de vitesse du processus 172 est globalisee! !R6CH2OH+R6CH2OH=CH3OH+HCHO 4.8E12 0. 0. !(172a,-172a)! !R6CH2OH+R6CH2OH=HOCH2CH2OH 9.6E12 0. 0. !(172b,-172b)! !REACTIONS DE CH3OH! CH3OH+R1H=R4CH3+H2O 2.0E14 0. 5.3E3 !(173,-173)! CH3OH+R1H=R7CH3O+H2 4.2E6 2.1 4.9E3 !(174,-174)! CH3OH+B6CH2=R6CH2OH+R4CH3 1.5E12 0. 0. !(175,-175)! CH3OH+B5CH2=R4CH3+R6CH2OH 31.9 3.2 7.2E3 !(176,-176)! CH3OH+B5CH2=R4CH3+R7CH3O 14.4 3.1 6.9E3 !(177,-177)! CH3OH+R9C2HT=C2H2T+R6CH2OH 6.0E12 0. 0. !(178,-178)! CH3OH+R9C2HT=C2H2T+R7CH3O 1.2E12 0. 0. !(179,-179)! CH3OH+R10C2H3V=C2H4Z+R6CH2OH 31.9 3.2 7.2E3 !(180,-180)! CH3OH+R10C2H3V=C2H4Z+R7CH3O 14.4 3.1 6.9E3 !(181,-181)! CH3OH+B1O=R6CH2OH+R2OH 3.4E13 0. 5.5E3 !(182,-182)! CH3OH+B1O=R7CH3O+R2OH 1.0E13 0. 4.7E3 !(183,-183)! CH3OH+R2OH=R6CH2OH+H2O 3.1E06 2. -3.4E2 !(184a,-184a)85%! CH3OH+R2OH=R7CH3O+H2O 5.4E05 2. -3.4E2 !(184b,-184b)15%! CH3OH+R7CH3O=CH3OH+R6CH2OH 3.0E11 0. 4.1E3 !(185,-185)! !REACTIONS DE R12CHCOVD! R12CHCOV+M=B4CH+B2CO+M 6.0E15 0. 58.8E3 !(186,-186)! R12CHCOV+R1H=B5CH2+B2CO 1.5E14 0. 0. !(187a,-187a)! R12CHCOV+R1H=B6CH2+B2CO 1.3E14 0. 0. !(187b,-187b)! R12CHCOV+B5CH2=R9C2HT+HCHO 1.0E13 0. 2.0E3 !(188,-188)! R12CHCOV+B5CH2=R10C2H3V+B2CO 3.0E13 0. 0. !(189,-189)! R12CHCOV+B1O=>B2CO+B2CO+R1H 9.6E13 0. 0. !(190)! R12CHCOV+R2OH=>R5CHO+B2CO+R1H 1.0E13 0. 0. !(191)! !REACTIONS DE CH2COZD! CH2COZ+M=B6CH2+B2CO+M 6.57E15 0.0 57.6E3 !(192,-192)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ CH2COZ+M=R12CHCOV+R1H+M 2.7E17 0. 87.0E3 !(193,-193)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ CH2COZ+R1H=R4CH3+B2CO 1.8E13 0. 3.4E3 !(194,-194)! CH2COZ+R1H=R12CHCOV+H2 5.0E13 0. 8.0E3 !(195,-195)! CH2COZ+B5CH2=C2H4Z+B2CO 1.3E14 0. 0. !(196,-196)! CH2COZ+B1O=B5CH2+CO2 1.8E12 0. 1.3E3 !(197,-197)! CH2COZ+B1O=R12CHCOV+R2OH 1.0E13 0. 8.0E3 !(198,-198)! CH2COZ+R2OH=R12CHCOV+H2O 7.5E12 0. 2.0E3 !(199,-199)! CH2COZ+R2OH=R4CH3+CO2 2.52E12 0. 0. !(200a,-200a)! CH2COZ+R2OH=R6CH2OH+B2CO 4.68E12 0. 0. !(200b,-200b)! !REACTIONS DE R14CH3CO! R14CH3CO+R1H=R4CH3+R5CHO 9.6E13 0. 0. !(201,-201)! R14CH3CO+B6CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(202,-202)! R14CH3CO+B5CH2=R4CH3+CH2COZ 1.8E13 0. 0. !(203,-203)! R14CH3CO+B1O=R4CH3+CO2 9.6E12 0. 0. !(204,-204)! R14CH3CO+R2OH=CH2COZ+H2O 1.2E13 0. 0. !(205,-205)! R14CH3CO+R2OH=>R4CH3+B2CO+R2OH 3.0E13 0. 0. !(206)! R14CH3CO+R5CHO=CH3CHO+B2CO 9.0E12 0. 0. !(207,-207)! R14CH3CO+HCHO=CH3CHO+R5CHO 1.8E11 0. 12.9E3!(208,-208)! R14CH3CO+R7CH3O=CH3OH+CH2COZ 6.0E12 0. 0. !(209,-209)! R14CH3CO+R7CH3O=HCHO+CH3CHO 6.0E12 0. 0. !(210,-210)! R14CH3CO+CH3OH=CH3CHO+R6CH2OH 4.85E3 3. 12.3E3!(211,-211)! R14CH3CO+R14CH3CO=CH2COZ+CH3CHO 1.2E13 0. 0. !(212,-212)! !REACTIONS DE R13CH2CHO! R13CH2CHO=R14CH3CO 1.0E13 0. 47.0E3!(213,-213)! R13CH2CHO=R1H+CH2COZ 1.6E13 0. 35.0E3!(214,-214)! !REACTIONS DE CH3CHO! CH3CHO+R1H=H2+R14CH3CO 4.0E13 0. 4.2E3 !(215,-215)! CH3CHO+R4CH3=R14CH3CO+CH4 2.0E-6 5.6 2.5E3 !(216,-216)! CH3CHO+R10C2H3V=C2H4Z+R14CH3CO 8.1E10 0. 3.7E3 !(217,-217)! CH3CHO+R11C2H5=C2H6+R14CH3CO 1.3E12 0. 8.5E3 !(218,-218)! CH3CHO+B1O=R14CH3CO+R2OH 1.4E13 0. 2.3E3 !(219,-219)! CH3CHO+R2OH=R14CH3CO+H2O 4.2E12 0. 0.5E3 !(220,-220)! CH3CHO+R7CH3O=R14CH3CO+CH3OH 2.4E11 0. 1.8E3 !(221,-221)! CH3CHO+R13CH2CHO=CH3CHO+R14CH3CO 2.5E7 0. 0. !(222,-222)! !REACTIONS DE C2H4O#! C2H4OE#3=CH4+B2CO 1.2E13 0. 57.2E3 !(223,-223)! C2H4OE#3=CH3CHO 7.3E13 0. 57.2E3 !(224,-224)! C2H4OE#3=R4CH3+R5CHO 3.6E13 0. 57.2E3 !(225,-225)! C2H4OE#3+R1H=H2+R13CH2CHO 2.0E13 0. 8.3E3 !(226,-226)! C2H4OE#3+R1H=H2O+R10C2H3V 5.0E9 0. 5.0E3 !(227,-227)! C2H4OE#3+R1H=C2H4Z+R2OH 9.5E10 0. 5.0E3 !(228,-228)! C2H4OE#3+R4CH3=CH4+R13CH2CHO 1.1E12 0. 11.8E3 !(229,-229)! C2H4OE#3+R4CH3=R11C2H5+HCHO 1.4E11 0. 7.6E3 !(230,-230)! C2H4OE#3+R4CH3=C2H4Z+R7CH3O 1.5E10 0. 7.6E3 !(231,-231)! C2H4OE#3+R9C2HT=C2H2T+R13CH2CHO 1.2E12 0. 9.8E3 !(232,-232)! C2H4OE#3+R10C2H3V=C2H4Z+R13CH2CHO 2.0E12 0. 9.3E3 !(233,-233)! C2H4OE#3+R11C2H5=C2H6+R13CH2CHO 6.8E11 0. 11.4E3 !(234,-234)! C2H4OE#3+B1O=R2OH+R13CH2CHO 1.9E12 0. 5.2E3 !(235,-235)! C2H4OE#3+R2OH=H2O+R13CH2CHO 1.8E13 0. 3.6E3 !(236,-236)! C2H4OE#3+R5CHO=HCHO+R13CH2CHO 3.7E12 0. 15.8E3 !(237,-237)! C2H4OE#3+R7CH3O=CH3OH+R13CH2CHO 1.3E12 0. 5.8E3 !(238,-238)! C2H4OE#3+R6CH2OH=CH3OH+R13CH2CHO 8.4E11 0. 13.4E3 !(239,-239)! C2H4OE#3+R14CH3CO=CH3CHO+R13CH2CHO 4.0E12 0. 17.5E3 !(240,-240)! C2H4OE#3+R13CH2CHO=CH3CHO+R13CH2CHO 6.8E11 0. 15.4E3 !(241,-241)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! !REACTIONS DE R15C2H5O! R15C2H5O=HCHO+R4CH3 8.0E13 0. 21.5E3 !(242,-242)! R15C2H5O=CH3CHO+R1H 2.0E14 0. 23.3E3 !(243,-243)! !Réactions de la base alcool ! béta-scissions: C2H4Z+R2OH(+M)=R24C2H4OH(+M) 5.420E+12 0.0 0.0 LOW / 1.19E27 -3.1 0.0 / R24C2H4OH=R1H+CH3CHO 3.000E+13 0.0 34800.0 R25C2H4OH=CH3CHO+R1H 3.000E+13 0.0 38000.0 ! 3H primaire R25C2H4OH+M=CH3CHO+R1H+M 5.000E+13 0.0 21860.0 ! Konnov ! isomérisation : R24C2H4OH=R25C2H4OH 1.000E+11 0.0 27000.0 ! Konnov !oxydations : R24C2H4OH+O2=CH3CHO+R3OOH 1.600E+12 0.0 5000.0 R25C2H4OH+O2=CH3CHO+R3OOH 8.400E+15 -1.20 0.0 ! Konnov DUPLICATE R25C2H4OH+O2=CH3CHO+R3OOH 4.800E+14 0.0 5000.0 ! Konnov DUPLICATE R25C2H4OH+R1H=CH3CHO+H2 2.000E+13 0.0 0.0 R25C2H4OH+R2OH=CH3CHO+H2O 1.500E+13 0.0 0.0 R25C2H4OH+B1O=CH3CHO+R2OH 9.040E+13 0.0 0.0 !!!!!! Réactions de l'éthanol (à substituer aux réactions de l'éthanol dans la base C0-C2) !Amorçage bimoléculaire de l'éthanol C2H5OH+O2=R24C2H4OH+R3OOH 4.000E+13 0.0 50900.0 C2H5OH+O2=R25C2H4OH+R3OOH 4.000E+13 0.0 51200.0 !Métathèse de l'éthanol C2H5OH C2H5OH+R2OH=R24C2H4OH+H2O 2.563E+06 2.06 860.0 C2H5OH+R2OH=R25C2H4OH+H2O 3.000E+13 0.0 5960.0 C2H5OH+B1O=R25C2H4OH+R2OH 6.000E+05 2.46 1850.0 C2H5OH+B1O=R24C2H4OH+R2OH 5.000E+12 0.0 4411.0 C2H5OH+R1H=R25C2H4OH+H2 4.400E+12 0.0 4570.0 C2H5OH+R3OOH=R25C2H4OH+H2O2 2.000E+13 0.0 17000.0 C2H5OH+R4CH3=R25C2H4OH+CH4 4.000E+11 0.0 9700.0 C2H5OH+R4CH3=R24C2H4OH+CH4 3.000E+00 4.0 10480.0 C2H5OH+R1H=R24C2H4OH+H2 2.000E+12 0.0 9500.0 C2H5OH+R11C2H5=R24C2H4OH+C2H6 1.500E+12 0.0 11700.0 C2H5OH+R11C2H5=R25C2H4OH+C2H6 4.000E+13 0.0 10000.0 C2H5OH+R6CH2OH=R25C2H4OH+CH3OH 4.000E+11 0.0 9700.0 C2H5OH+R7CH3O=R25C2H4OH+CH3OH 2.000E+11 0.0 7000.0 C2H5OH+R15C2H5O=C2H5OH+R25C2H4OH 2.000E+11 0.0 7000.0 !REACTIONS DE O2! B1O+B1O+M=O2+M 5.40E13 0. -1.79E3 !(244,-244)! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ N2/0.4/ HE/0.35/ O2+R1H=R2OH+B1O 9.8E13 0. 14.8E3 !(245,-245)! O2+R1H(+M)=R3OOH(+M) 4.52E13 0. 0. !(246,-246)! LOW /1.8E18 -0.8 0.00/ !k0 BAULCH94! TROE /0.5 1.0 1.0E8/ O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/0.0/ CH4/3.0/ C2H6/3.0/ AR/0.29/ HE/0.35/ N2/0.67/ O2+R1H(+H2O)=R3OOH(+H2O) 4.52E13 0. 0. !(246b,-246b)! LOW /6.9E15 0.0 -2080/ TROE /0.45 1.0 1.0E8/ O2+B3C=B2CO+B1O 1.2E14 0. 0. !(247,-247)! O2+B4CH=R5CHO+B1O 3.3E13 0. 0. !(248,-248)! O2+B4CH=B2CO+R2OH 3.2E13 0. 0. !(249,-249)! O2+B6CH2=>B2CO+R2OH+R1H 3.1E12 0. 0. !(250)! O2+B5CH2=R5CHO+R2OH 4.3E10 0. -0.5E3 !(251,-251)! O2+B5CH2=CO2+H2 6.9E11 0. 0.5E3 !(252,-252)! O2+B5CH2=>CO2+R1H+R1H 1.6E12 0. 1.0E3 !(253)! O2+B5CH2=B2CO+H2O 1.9E10 0. -1.0E3 !(254,-254)! O2+B5CH2=>B2CO+R2OH+R1H 8.6E10 0. -0.5E3 !(255)! O2+B5CH2=HCHO+B1O 1.0E14 0. 4.5E3 !(256,-256)! O2+R4CH3(+M)=R8CH3OO(+M) 7.8E8 1.2 0. !(257,-257)! LOW /5.6E25 -3.3 0./ TROE /0.36 1.0 1.0E8/ O2+R4CH3=R7CH3O+B1O 1.3E14 0. 31.3E3 !(258,-258)! O2+R4CH3=HCHO+R2OH 3.0E30 -4.69 36.6E3 !(259,-259)! O2+CH4=R4CH3+R3OOH 4.0E13 0. 56.7E3 !(260,-260)! O2+R9C2HT=B2CO+R5CHO 3.8E13 -0.16 0. !(261,-261)! O2+R9C2HT=R12CHCOV+B1O 9.0E12 -0.16 0. !(262,-262)! O2+C2H2T=R9C2HT+R3OOH 1.2E13 0. 74.5E3 !(263,-263)! O2+C2H2T=R5CHO+R5CHO 7.0E7 1.8 30.6E3 !(264,-264)! O2+R10C2H3V=C2H2T+R3OOH 1.34E6 1.61 -0.4E3 !(265,-265)! O2+R10C2H3V=HCHO+R5CHO 4.5E16 -1.39 1.0E3 !(266a,-266a)! O2+R10C2H3V=B1O+R13CH2CHO 3.3E11 -0.29 10. !(266b,-266b)! O2+C2H4Z=R10C2H3V+R3OOH 4.2E13 0. 57.4E3 !(267,-267)! O2+R11C2H5=R17C2H5OO 2.2E10 0.77 -0.6E3 !(268,-268)! O2+R11C2H5=C2H4Z+R3OOH 8.4E11 0. 3.9E3 !(269,-269)! O2+R11C2H5=R15C2H5O+B1O 1.2E13 -0.2 27.9E3 !(270,-270)! O2+R11C2H5=CH3CHO+R2OH 6.0E10 0. 6.9E3 !(271,-271)! O2+C2H6=R11C2H5+R3OOH 6.0E13 0. 51.7E3 !(272,-272)! O2+R2OH=R3OOH+B1O 2.2E13 0. 52.5E3 !(273,-273)! O2+B2CO=CO2+B1O 2.5E12 0. 47.7E3 !(274,-274)! O2+R5CHO=B2CO+R3OOH 7.6E12 0. 0.41E3 !(275,-275)! O2+HCHO=R5CHO+R3OOH 2.0E13 0. 38.8E3 !(276,-276)! O2+R6CH2OH=HCHO+R3OOH 1.2E12 0. 0. !(278,-278)! O2+CH3OH=R6CH2OH+R3OOH 2.0E13 0. 44.9E3 !(279,-279)! O2+R12CHCOV=>B2CO+B2CO+R2OH 1.5E12 0. 2.5E3 !(280) ! O2+R14CH3CO=R18CH3COOO 2.4E12 0. 0. !(282,-282)! O2+R13CH2CHO=>HCHO+R2OH+B2CO 5.9E9 0. -1.4E3 !(283) ! O2+R13CH2CHO=CH2COZ+R3OOH 1.0E10 0. -1.4E3 !(284,-284)! O2+CH3CHO=R14CH3CO+R3OOH 5.0E13 0. 36.4E3 !(285,-285)! O2+CH3CHO=R13CH2CHO+R3OOH 1.0E13 0.5 46.0E3 !(285',-285)! O2+C2H4OE#3=R3OOH+R13CH2CHO 5.0E13 0. 48.0E3 !(286,-286)! O2+R15C2H5O=CH3CHO+R3OOH 6.0E10 0. 1.7E3 !(287,-287)! !REACTIONS DE R3OOH! R3OOH+R1H=H2+O2 4.3E13 0. 1.4E3 !(288,-288)! R3OOH+R1H=2R2OH 1.7E14 0. 0.9E3 !(289,-289)! R3OOH+R1H=H2O+B1O 3.0E13 0. 1.7E3 !(290,-290)! R3OOH+B6CH2=HCHO+R2OH 3.0E13 0. 0. !(291,-291)! R3OOH+B5CH2=HCHO+R2OH 1.8E13 0. 0. !(292,-292)! R3OOH+R4CH3=R7CH3O+R2OH 1.8E13 0. 0. !(293,-293)! !R3OOH+R4CH3=R7CH3O+R2OH 4.0E13 0. 5.0E3 !(293,-293) R3OOH+CH4=R4CH3+H2O2 9.0E12 0. 24.6E3 !(294,-294)! R3OOH+R9C2HT=R12CHCOV+R2OH 1.8E13 0. 0. !(295,-295)! R3OOH+C2H2T=CH2COZ+R2OH 6.0E9 0. 8.0E3 !(296,-296)! !incertitude au moins un facteur 10 R3OOH+R10C2H3V=>R2OH+R4CH3+B2CO 3.0E13 0. 0. !(297) ! R3OOH+C2H4Z=CH3CHO+R2OH 6.0E9 0. 7.9E3 !(298,-298)! R3OOH+C2H4Z=C2H4OE#3+R2OH 2.2E12 0. 17.2E3 !(299,-299)! R3OOH+R11C2H5=>R4CH3+HCHO+R2OH 2.4E13 0. 0. !(300) ! R3OOH+R11C2H5=C2H4Z+H2O2 3.0E11 0. 0. !(301,-301)! R3OOH+C2H6=R11C2H5+H2O2 1.3E13 0. 20.4E3 !(302,-302)! R3OOH+R2OH=H2O+O2 2.9E13 0. -0.5E3 !(303,-303)! R3OOH+B2CO=CO2+R2OH 1.57E5 2.18 17.9E3 !(304,-304); nouvelles donnees M. Cord ! R3OOH+R5CHO=>R2OH+R1H+CO2 3.0E13 0. 0. !(305) ! R3OOH+HCHO=R5CHO+H2O2 1.50E12 0. 13.0E3 !(306,-306)! R3OOH+R7CH3O=HCHO+H2O2 3.0E11 0. 0. !(307,-307)! R3OOH+R6CH2OH=HCHO+H2O2 1.2E13 0. 0. !(308,-308)! R3OOH+CH3OH=R6CH2OH+H2O2 9.6E10 0. 12.6E3 !(309,-309)! R3OOH+R14CH3CO=>R4CH3+CO2+R2OH 3.0E13 0. 0. !(310)! R3OOH+CH3CHO=R14CH3CO+H2O2 1.0E12 0. 10.0E3 !(311,-311)! R3OOH+C2H4OE#3=H2O2+R13CH2CHO 1.6E12 0. 15.0E3 !(312,-312) R3OOH+R3OOH=H2O2+O2 1.3E11 0. -1.63E3 !(313,-313)! DUPLICATE R3OOH+R3OOH=H2O2+O2 4.2E14 0. 11.98E3 !(313,-313)! DUPLICATE !REACTIONS DE H2O2! !R2OH+R2OH(+ M)=>H2O2 (+ M) 7.23E13 -0.37 0.00 !(314)! ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ ! LOW /5.53E19 -0.76 0.00 / ! TROE /0.5 1 1.E8/ !H2O2(+M)=>R2OH+R2OH(+M) 3.00E14 0.00 48.5E3 !(-314)! ! O2/0.4/ B2CO/0.75/ CO2/1.5/ H2O/6.5/ CH4/3.0/ C2H6/3.0/ AR/0.35/ ! N2/0.4/ HE/0.35/ ! LOW /3.0E17 0.0 45.5E3/ ! TROE /0.5 1. 1.E8/ R2OH+R2OH(+ M)=>H2O2 (+ M) 3.97E15 -0.5 0.00 ! Troe (2011) O2/0.79/ CO2/1.06/ H2O/5.1/ H2O2/5.2/ HE/0.44/ AR/0.68/ N2/1.0/ LOW /2.76E25 -3.2 0.00 / TROE /0.37 1 1.E8/ H2O2(+M)=>R2OH+R2OH(+M) 2.00E12 0.90 48.75E3 ! Troe (2011) O2/0.79/ CO2/1.06/ H2O/5.1/ H2O2/5.2/ HE/0.44/ AR/0.68/ N2/1.0/ LOW /3.7E24 -2.30 45.75E3/ TROE /0.43 1. 1.E8/ H2O2+R1H=H2+R3OOH 1.7E12 0. 3.7E3 !(315,-315)! H2O2+R1H=H2O+R2OH 1.0E13 0. 3.6E3 !(316,-316)! H2O2+B6CH2=R7CH3O+R2OH 3.0E13 0. 0. !(317,-317)! H2O2+R10C2H3V=C2H4Z+R3OOH 1.2E10 0. -0.6E3 !(318,-318)! H2O2+B1O=R2OH+R3OOH 6.6E11 0. 4.0E3 !(319,-319)! H2O2+R2OH=H2O+R3OOH 7.8E12 0. 1.3E3 !(320,-320)! !REACTIONS DE CO2! CO2+B5CH2=HCHO+B2CO 2.3E10 0. 0. !(321,-321)! !REACTIONS DE R8CH3OO! R8CH3OO=HCHO+R2OH 1.5E13 0. 47.0E3 !(322,-322)! R8CH3OO+R1H=R7CH3O+R2OH 9.6E13 0. 0. !(323,-323)! R8CH3OO+H2=CH3OOH+R1H 3.0E13 0. 26.0E3 !(324,-324)! R8CH3OO+B6CH2=HCHO+R7CH3O 1.8E13 0. 0. !(325,-325)! R8CH3OO+B5CH2=HCHO+R7CH3O 1.8E13 0. 0. !(326,-326)! R8CH3OO+R4CH3=R7CH3O+R7CH3O 5.0E12 0. -1.4E3 !(327,-327)! R8CH3OO+CH4=CH3OOH+R4CH3 1.8E11 0. 18.5E3 !(328,-328)! R8CH3OO+R9C2HT=R7CH3O+R12CHCOV 2.4E13 0. 0. !(329,-329)! R8CH3OO+C2H2T=CH3OOH+R9C2HT 5.6E11 0. 24.5E3 !(330,-330)! R8CH3OO+R10C2H3V=R7CH3O+R13CH2CHO 2.4E13 0. 0. !(331,-331)! !* assuming that C2H3O decompose rapidly to R13CH2CHO! R8CH3OO+C2H4Z=R7CH3O+C2H4OE#3 1.1E15 0. 20.0E3 !(332,-332)! R8CH3OO+C2H4Z=CH3OOH+R10C2H3V 3.9E12 0. 24.5E3 !(333,-333)! R8CH3OO+R11C2H5=R7CH3O+R15C2H5O 2.4E13 0. 0. !(334,-334)! R8CH3OO+C2H6=CH3OOH+R11C2H5 2.9E11 0. 14.9E3 !(335,-335)! R8CH3OO+B1O=R7CH3O+O2 3.6E13 0. 0. !(336,-336)! R8CH3OO+R2OH=CH3OH+O2 6.0E13 0. 0. !(337,-337)! R8CH3OO+R2OH=R7CH3O+R3OOH 3.0E12 0. 0. !(338,-338)! R8CH3OO+B2CO=R7CH3O+CO2 1.0E14 0. 24.0E3 !(339,-339)! R8CH3OO+R5CHO=>R7CH3O+R1H+CO2 3.0E13 0. 0. !(340) ! R8CH3OO+HCHO=CH3OOH+R5CHO 1.0E12 0. 12.1E3 !(341,-341)! R8CH3OO+R7CH3O=HCHO+CH3OOH 3.0E11 0. 0. !(342,-342)! R8CH3OO+R6CH2OH=>R7CH3O+R2OH+HCHO 1.2E13 0. 0. !(343)! R8CH3OO+CH3OH=CH3OOH+R6CH2OH 1.8E12 0. 13.7E3 !(344,-344)! R8CH3OO+CH3OH=CH3OOH+R7CH3O 2.8E11 0. 18.8E3 !(345,-345)! R8CH3OO+CH2COZ=CH3OOH+R12CHCOV 1.7E12 0. 27.0E3 !(346,-346)! R8CH3OO+R14CH3CO=R4CH3+CO2+R7CH3O 2.4E13 0. 0. !(347,-347)! R8CH3OO+CH3CHO=CH3OOH+R14CH3CO 1.0E12 0. 12.1E3 !(348,-348)! R8CH3OO+CH3CHO=CH3OOH+R13CH2CHO 1.7E12 0. 19.2E3 !(349,-349)! R8CH3OO+C2H4OE#3=CH3OOH+R13CH2CHO 2.2E12 0. 16.0E3 !(350,-350)! R8CH3OO+R3OOH=CH3OOH+O2 2.5E11 0. -1.6E3 !(351,-351)! R8CH3OO+R3OOH=>O2+HCHO+H2O 5.0E10 0. 0. !(352)! R8CH3OO+H2O2=CH3OOH+R3OOH 2.4E12 0. 9.9E3 !(353,-353)! R8CH3OO+R8CH3OO=CH3OH+HCHO+O2 2.5E10 0. -0.8E3 !(354,-354)! R8CH3OO+R8CH3OO=R7CH3O+R7CH3O+O2 2.5E10 0. -0.8E3 !(355,-355)! !REACTIONS DE CH3OOH! CH3OOH=R7CH3O+R2OH 6.0E14 0. 42.3E3 !(356,-356)! CH3OOH+B1O=R8CH3OO+R2OH 2.0E13 0. 4.8E3 !(357,-357)! CH3OOH+R2OH=H2O+R8CH3OO 1.8E12 0. -0.37E3 !(358,-358)! CH3OOH+R7CH3O=>CH3OH+R2OH+HCHO 1.5E11 0. 6.5E3 !(359)! !REACTIONS DE R17C2H5OO! R17C2H5OO=R16C2H4OOH 4.2E12 0. 36.9E3 !(360,-360)! R17C2H5OO+H2=C2H5OOH+R1H 7.9E12 0. 21.0E3 !(361,-361)! R17C2H5OO+R4CH3=R15C2H5O+R7CH3O 2.0E12 0. -1.2E3 !(362,-362)! R17C2H5OO+CH4=C2H5OOH+R4CH3 3.9E12 0. 24.0E3 !(363,-363)! R17C2H5OO+C2H2T=C2H5OOH+R9C2HT 5.6E11 0. 24.4E3 !(364,-364)! R17C2H5OO+C2H4Z=C2H5OOH+R10C2H3V 3.9E12 0. 24.4E3 !(365,-365)! R17C2H5OO+C2H4Z=R15C2H5O+C2H4OE#3 2.3E16 0. 21.9E3 !(366,-366)! R17C2H5OO+C2H6=C2H5OOH+R11C2H5 5.1E12 0. 19.5E3 !(367,-367)! R17C2H5OO+H2O=C2H5OOH+R2OH 5.6E12 0. 30.6E3 !(368,-368)! R17C2H5OO+B2CO=CO2+R15C2H5O 1.0E14 0. 24.0E3 !(369,-369)! R17C2H5OO+HCHO=C2H5OOH+R5CHO 4.5E12 0. 14.4E3 !(370,-370)! R17C2H5OO+CH3OH=C2H5OOH+R7CH3O 2.8E11 0. 18.4E3 !(371,-371)! R17C2H5OO+CH3OH=C2H5OOH+R6CH2OH 2.8E12 0. 19.5E3 !(372,-372)! R17C2H5OO+CH2COZ=C2H5OOH+R12CHCOV 1.7E12 0. 24.4E3 !(373,-373)! R17C2H5OO+CH3CHO=C2H5OOH+R14CH3CO 3.9E12 0. 14.4E3 !(374,-374)! R17C2H5OO+CH3CHO=C2H5OOH+R13CH2CHO 1.7E12 0. 19.5E3 !(375,-375)! R17C2H5OO+C2H4OE#3=C2H5OOH+R13CH2CHO 2.2E12 0. 16.3E3 !(376,-376)! R17C2H5OO+R3OOH=O2+C2H5OOH 3.9E11 0. -1.3E3 !(377,-377)! !Rate constant measured between 240 and 380K! R17C2H5OO+H2O2=C2H5OOH+R3OOH 4.5E11 0. 10.8E3 !(378,-378)! R17C2H5OO+R8CH3OO=>R15C2H5O+R7CH3O+O2 2.0E11 0. 0. !(379)! R17C2H5OO+CH3OOH=C2H5OOH+R8CH3OO 1.1E12 0. 16.3E3 !(380,-380)! R17C2H5OO+R17C2H5OO=2R15C2H5O+O2 4.1E10 0. 0.2E3 !(381,-381)! R17C2H5OO+R17C2H5OO=C2H5OH+CH3CHO+O2 1.8E10 0. 0.2E3 !(382,-382)! !REACTIONS DE R16C2H4OOH! R16C2H4OOH=C2H4OE#3+R2OH 1.5E11 0. 20.0E3 !(383,-383)! R16C2H4OOH=R6CH2OH+HCHO 2.5E13 0. 27.5E3 !(384,-384)! R16C2H4OOH=C2H4Z+R3OOH 2.0E13 0. 23.5E3 !(385,-385)! !REACTIONS DE C2H5OOH C2H5OOH=R15C2H5O+R2OH 4.0E15 0. 42.9E3 !(386,-386)! C2H5OOH+R1H=>CH3CHO+R2OH+H2 3.2E13 0. 7.7E3 !(387)! C2H5OOH+R4CH3=>CH3CHO+R2OH+CH4 5.7E11 0. 8.7E3 !(388)! C2H5OOH+R9C2HT=>CH3CHO+R2OH+C2H2T 6.0E11 0. 9.2E3 !(389)! C2H5OOH+R10C2H3V=>CH3CHO+R2OH+C2H4Z 1.0E12 0. 8.7E3 !(390)! C2H5OOH+R11C2H5=>CH3CHO+R2OH+C2H6 3.4E11 0. 11.4E3 !(391)! C2H5OOH+R2OH=>CH3CHO+R2OH+H2O 5.9E12 0. 0.9E3 !(392)! C2H5OOH+R5CHO=>CH3CHO+R2OH+HCHO 1.8E12 0. 16.7E3 !(393)! C2H5OOH+R7CH3O=>CH3CHO+R2OH+CH3OH 6.3E11 0. 5.5E3 !(394)! C2H5OOH+R6CH2OH=>CH3CHO+R2OH+CH3OH 4.2E11 0. 13.6E3 !(395)! C2H5OOH+R14CH3CO=>2CH3CHO+R2OH 2.0E12 0. 18.5E3 !(396)! C2H5OOH+R13CH2CHO=>2CH3CHO+R2OH 3.4E11 0. 15.7E3 !(397)! C2H5OOH+R3OOH=>CH3CHO+R2OH+H2O2 8.0E11 0. 16.2E3 !(398)! C2H5OOH+R8CH3OO=>CH3CHO+R2OH+CH3OOH 1.1E12 0. 16.7E3 !(399)! C2H5OOH+R17C2H5OO=>CH3CHO+R2OH+C2H5OOH 1.1E12 0. 16.7E3 !(400)! !REACTIONS DE R18CH3COOO! R18CH3COOO+C2H4OE#3=CH3COOOH+R13CH2CHO 1.0E12 0. 9.3E3 !(401,-402)! R18CH3COOO+R3OOH=CH3COOOH+O2 5.5E10 0. -2.6E3 !(402,-402)! R18CH3COOO+C2H5OOH=CH3COOOH+R17C2H5OO 5.0E11 0. 9.2E3 !(403,-403)! R18CH3COOO+C2H5OOH=>CH3CHO+R2OH+CH3COOOH 5.0E11 0. 9.2E3 !(404)! R18CH3COOO+R18CH3COOO=>2R4CH3+O2+2CO2 1.7E12 0. -1.0E3 !(405)! !REACTIONS DE CH3COOOH! CH3COOOH=>R4CH3+CO2+R2OH 1.0E16 0. 40.0E3 !(406)! !REACTIONS DE R21CH3OCO = CH3-O-C(.)=O R4CH3+CO2=R21CH3OCO 4.76E7 1.54 3.47E4 ! ! R7CH3O+B2CO=R21CH3OCO 1.55E6 2.02 5.73E3 ! ! ! REACTIONS DE R22CO2H = O=C(.)-OH R22CO2H(+M)=B2CO+R2OH(+M) 5.9E+12 0.53 33980 ! Larson LOW / 2.20E23 -1.83 35260.0 / R22CO2H(+M)=CO2+R1H(+M) 1.7E+12 0.31 32920 ! Larson LOW / 2.9E26 -3.02 35070.0 / ! REACTION DE R23C2H3O2B R23C2H3O2B=>CO2+R4CH3 1.70E9 1.0 38640 !******************************************************** !REACTIONS PRODUISANT DES C2+ RADICALAIRES C2H4Z+R4CH3=>R19C3H7 2.1E11 0. 7.35E3 !(407)! R11C2H5+C2H4Z=>R20C4H9 1.1E11 0. 7.3E3 !(408)! !REACTIONS PRODUISANT DES C2+ MOLECULAIRES !REACTIONS DE R9C2HT! !R9C2HT+R9C2HT=>C4H2 1.8E13 0. 0. !(24,-24)! !REACTIONS DE C2H2T! !C2H2T+B6CH2=>C3H4 1.7E14 0. 0. !(27,-27)! !C2H2T+B5CH2=>C3H4 3.5E12 0. 0. !(28,-28)! !C2H2T+R4CH3=>C3H4+R1H 6.7E19 -2.08 31.6E3 !(29,-29)! !C2H2T+R9C2HT=>C4H2+R1H 9.0E13 0. 0. !(30,-30)! !C2H2T+C2H2T=>C4H4 5.5E12 0. 37.0E3 !(31,-31)! !REACTIONS DE C2H3! !R10C2H3V+R4CH3=>C3H6Y 2.5E13 0. 0. !(37,-37)! !R10C2H3V+R9C2HT=>C4H4 1.8E13 0. 0. !(38,-38)! !R10C2H3V+C2H2T=>C4H4+R1H 2.0E12 0. 5.0E3 !(40,-40)! !R10C2H3V+R10C2H3V=>C4H6YZ 9.6E12 0. 0. !(41,-41)! !REACTIONS DE C2H4! !C2H4Z+B4CH=>C3H4+R1H 1.3E14 0. -0.3E3 !(46,-46)! !C2H4Z+B6CH2=>C3H6Y 9.6E13 0. 0. !(47,-47)! !C2H4Z+B5CH2=>C3H6Y 3.2E12 0. 5.1E3 !(48,-48)! !C2H4Z+R9C2HT=>C4H4+R1H 1.2E13 0. 0. !(50,-50)! !C2H4Z+R4CH3=>C3H6Y+R1H 6.6E11 0. 15.9E3 !! !C2H4Z+R10C2H3V=>C4H6YZ+R1H 5.0E11 0. 7.3E3 !(51,-51)! !REACTIONS DE C2H5! R11C2H5+R10C2H3V=>nC4H8Y 1.5E13 0. 0. !(61,-61)! R11C2H5+R11C2H5=>C4H10 1.1E13 0. 0. !(65,-65)! !REACTIONS DE HCO! R5CHO+R10C2H3V=>C2H3CHOZ 1.8E13 0. 0. !(138,-138)! R5CHO+R11C2H5=>C2H5CHO 1.8E13 0. 0. !(141,-141)! !REACTIONS DE CH3O! !R7CH3O+R4CH3=CH3OCH3 1.2E13 0. 0. !(159,-159)! !R7CH3O+R7CH3O=>CH3OOCH3 1.8E12 0. 0. !(172,-172)! !REACTIONS DE CH2OH! R6CH2OH+R11C2H5=C3H7OH 1.2E13 0. 0. !(189,-189)! !REACTIONS DE CH3CO! R14CH3CO+R4CH3=>C2H6CO 4.0E15 -0.8 0. !(231,-231)! R14CH3CO+R11C2H5=>C3H8CO 3.1E14 -0.5 0. !(232,-232)! !R14CH3CO+R5CHO=>CH3COCHO 1.8E13 0. 0. !(237,-237)! !R14CH3CO+R6CH2OH=>CH3COCH2OH 1.2E13 0. 0. !(241,-241)! !R14CH3CO+R14CH3CO=>CH3COCOCH3 1.2E13 0. 12.3E3 !(243,-243)! !REACTIONS RAJOUTEES POUR TENIR COMPTE DE L ACROLEINE !C3H6Y+B1O=CH3CHCO+2R1H 5.0E7 1.76 -1.22E3 !! !CH3CHCO+R2OH=B2CO+R10C2H3V+H2O 4.0E6 2.0 0.0 !! !CH3CHCO+B1O=B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! !CH3CHCO+R1H=B2CO+R10C2H3V+H2 2.0E5 2.5 2.5E3 !! !CH3CHCO+R1H=R11C2H5+B2CO 2.0E13 0.0 2.0E3 !! !CH3CHCO+B1O=R4CH3+R5CHO+B2CO 3.0E7 2.0 0.0 !! !tC3H5+O2=CH3CHCO+R1H+B1O 1.6E15 -0.78 3.1E3 !! !tC3H5+B1O=CH3CHCO+R1H 1.0E14 0.0 0.0E3 !! !aC4H5+O2=CH3CHCO+R5CHO 4.2E10 0.0 2.5E3 !! C2H3CHOZ+R2OH=>B2CO+R10C2H3V+H2O 1.0E13 0.0 0.0 !! C2H3CHOZ+B1O=>B2CO+R10C2H3V+R2OH 7.2E12 0.0 2.0E3 !! C2H3CHOZ+B1O=>CH2COZ+R5CHO+R1H 5.0E7 1.76 0.08E3 !! C2H3CHOZ+R1H=>B2CO+R10C2H3V+H2 4.0E13 0.0 4.2E3 !! C2H3CHOZ+R1H=C2H4Z+R5CHO 2.0E13 0.0 3.5E3 !! C2H3CHOZ+O2=>B2CO+R10C2H3V+R3OOH 3.0E13 0.0 36.0E3 !! !.C3H5Y+R3OOH=C2H3CHOZ+R1H+R2OH 7.0E18 -2.0 0.0 !! !.C3H5Y+O2=C2H3CHOZ+R2OH 1.8E13 -0.41 22.9E3 !! !.C3H5Y+B1O=C2H3CHOZ+R1H 1.8E14 0.0 0.0 !! !REACTIONS PRODUISANT DES C3 R11C2H5+R4CH3=C3H8 5.50e14 -0.56 -0.13 ! Mousavipour, S.H.; Homayoon, Z.,2003 !H-atom abstractions C3H8+R1H=nC3H7+H2 1.32e6 2.54 6.76e3 ! Tsang, W., 1988 C3H8+R1H=iC3H7+H2 1.30e6 2.40 4.47e3 ! Tsang, W., 1988 C3H8+R2OH=nC3H7+H2O 3.16e7 1.80 0.93e3 ! Cohen, N., 1991 C3H8+R2OH=iC3H7+H2O 2.90e9 1.00 0.26e3 ! Walker, R.W., 1985 C3H8+R4CH3=nC3H7+CH4 0.90 3.65 7.15e3 ! Tsang, W., 1988 C3H8+R4CH3=iC3H7+CH4 1.51 3.46 5.48e3 ! Tsang, W., 1988 C3H8+R3OOH=nC3H7+H2O2 4.76e4 2.55 16.49e3 ! Tsang, W., 1988 C3H8+R3OOH=iC3H7+H2O2 9631 2.60 13.91e3 ! Tsang, W., 1988 C3H8+R5CHO=nC3H7+HCHO 2.05e5 2.50 18.44e3 ! Tsang, W., 1988 C3H8+R5CHO=iC3H7+HCHO 1.08e7 1.90 17.01e3 ! Tsang, W., 1988 C3H8+R7CH3O=nC3H7+CH3OH 4.34e11 0.00 6.46e3 ! Tsang, W., 1988 C3H8+R7CH3O=iC3H7+CH3OH 1.45e11 0.00 4.57e3 ! Tsang, W., 1988 !Decomposition of C3H7 radicals nC3H7=C3H6Y+R1H 4.14e12 0.17 35.62e3 ! Curran, H.J., 2006 iC3H7=C3H6Y+R1H 1.11e12 0.48 36.77e3 ! Curran, H.J., 2006 nC3H7=C2H4Z+R4CH3 9.24e10 0.87 30.46e3 ! Curran, H.J., 2006 !H-atom abstractions (allylic H only) C3H6Y+R1H=aC3H5+H2 1.70e5 2.50 2.48e3 ! Tsang, W., 1992 C3H6Y+R2OH=aC3H5+H2O 3.12e6 2.00 -0.30e3 ! Tsang, W., 1991 C3H6Y+R4CH3=aC3H5+CH4 2.21 3.50 5.68e3 ! Tsang, W., 1991 C3H6Y+R3OOH=aC3H5+H2O2 9631 2.60 13.91e3 ! Tsang, W., 1991 C3H6Y+R5CHO=aC3H5+HCHO 1.08e7 1.90 17.01e3 ! Tsang, W., 1991 C3H6Y+R7CH3O=aC3H5+CH3OH 89.93 2.95 11.98e3 ! Tsang, W., 1991 C3H6Y+B1O=aC3H5+R2OH 1.75e11 0.70 5.88e3 ! Tsang, W., 1991 !Oxydation nC3H7+O2=>C3H6Y+R3OOH 4.57E+0020 -2.63 8981.0 ! Cord DUPLICATE nC3H7+O2=>C3H6Y+R3OOH 6.97E+0174 -56.2 37753.0 ! Cord DUPLICATE nC3H7+O2=>C3H6Y+R3OOH 1.31E-0009 5.66 6060.0 ! Cord DUPLICATE nC3H7+O2=>C3H6Y+R3OOH 8.06E+0000 3.32 12856.0 ! Cord DUPLICATE iC3H7+O2=>C3H6Y+R3OOH 2.07E+0020 -2.60 5325.0 ! Cord DUPLICATE iC3H7+O2=>C3H6Y+R3OOH 1.92E+0080 -18.3 77493.0 ! Cord DUPLICATE iC3H7+O2=>C3H6Y+R3OOH 1.60E-0005 4.63 4928.0 ! Cord DUPLICATE iC3H7+O2=>C3H6Y+R3OOH 5.29E+0001 3.23 10591.0 ! Cord DUPLICATE !Addition to O2 nC3H7+O2=nC3H7O2 2.2E+0051 -13.10 8703.0 ! Cord DUPLICATE nC3H7+O2=nC3H7O2 1.0E+0077 -20.00 25632.0 ! Cord DUPLICATE iC3H7+O2=iC3H7O2 3.4E+0062 -16.70 10948.0 ! Cord DUPLICATE iC3H7+O2=iC3H7O2 4.8E+0078 -20.80 22453.0 ! Cord DUPLICATE aC3H5+O2=CH3CHO+R5CHO 4.34e12 0.00 0.0 ! Slagle, I.R.; Bernhardt, J.R.; Gutman, D., 1989 aC3H5+O2=C2H3CHOZ+R2OH 3.36e5 1.81 1.81e3 ! Lee, J.; Bozzelli, J.W., 2005 !Reactions of ROO radicals nC3H7O2=>R2OH+C2H5CHO 1.9E+0010 1.000 38000.0 ! Cord nC3H7O2=nC6H6OOHb 3.0E-0001 3.662 24794.0 ! Cord 5_II=C3_II nC3H7O2=nC6H6OOHa 1.4E+0004 2.204 19762.0 ! Cord 6_I=C3_I iC3H7O2=>R2OH+C2H6CO 9.7E+0009 1.000 35000.0 ! Cord iC3H7O2=iC3H6OOH 2.6E-0003 4.532 26976.0 ! Cord 5_I=2. C2_I nC6H6OOHb=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! DE 108 CR nC6H6OOHb=>R2OH+C3H6OE#3 6.3E+0010 0.468 12132.0 ! OR 116 CR C3_II nC6H6OOHa=>R2OH+C2H5CHO 3.912E+09 1.00 35619.82 ! Cord nC6H6OOHa=>R2OH+HCHO+C2H4Z 6.8E+0011 0.551 28134.0 ! Cord nC6H6OOHa=>R2OH+C3H6OE#4 3.8E+0010 0.303 19795.0 ! Cord iC3H6OOH=>R3OOH+C3H6Y 8.5E+0012 0.000 26000.0 ! Cord iC3H6OOH=>R2OH+R13CH2CHO+R4CH3 2.0E+0013 0.000 31000.0 ! Cord iC3H6OOH=>R2OH+C3H6OE#3 1.8E+0011 0.554 13940.0 ! Cord !REACTIONS DU DME !Unimolecular initiations DME=R4CH3+R7CH3O 1.70e42 -7.95 91800.0 !! R1H+CH3OCH2=DME 1.00e14 0.00 0.0 !! !Bimolecular initiations DME+O2=CH3OCH2+R3OOH 4.10e13 0.00 44910.0 !! !H atom abstraction DME+R2OH=H2O+CH3OCH2 5.09e6 2.07 -521.0 !! DME+R1H=H2+CH3OCH2 10.96 4.00 1840.0 !! DME+B1O=R2OH+CH3OCH2 2.69e7 2.00 2629.0 !! DME+R3OOH=H2O2+CH3OCH2 3.170e-03 4.64 10556.0 !Curran 2014 DME+R5CHO=HCHO+CH3OCH2 2.04e5 2.50 13500.0 !! H tertiaire DME+R4CH3=CH4+CH3OCH2 26.80 3.78 9631.0 !! DME+R7CH3O=CH3OH+CH3OCH2 6.02e11 0.00 4074.0 !! !Beta-scission reaction CH3OCH2=R4CH3+HCHO 2.22e14 -0.22 27200.0 ! !O2 addition CH3OCH2+O2=CH3OCH2OO 6.44e12 0.00 -91.41 !Sehested, J et al., 1997 !Isomerization RO2->QOOH CH3OCH2OO=CH2OCH2OOH 3.70 3.347 15212.0 !! CH3OCH2OO=>CH3OCHO+R2OH 1.15e4 2.722 35400.0 !! !Decomposition of CH2OCH2OOH CH2OCH2OOH=>HCHO+HCHO+R2OH 1.00e13 0.00 20100.0 !! CH2OCH2OOH=C2H4O2#4+R2OH 4.88e12 -0.084 22133.0 !! CH2OCH2OOH=CH3OCHO+R2OH 3.55e-5 5.405 29889.0 !! !Second O2 addition CH2OCH2OOH+O2=OOCH2OCH2OOH 7.00e11 0.00 0.0 !Zhao2008>! !Decomposition to keto-hydroperoxide OOCH2OCH2OOH=HOOCH2OCHO+R2OH 4.00e10 0.00 18500.0 !! !global reaction because b-scission very fast !Termination CH3OCH2OO+R3OOH=CH3OCH2OOH+O2 2.00e11 0.00 1300.0 !! CH3OCH2OO+CH3OCH2OO=CH3OCH2O+CH3OCH2O+O2 1.81e11 0.00 -1391.0 !! !Decomposition of CH3OCH2O CH3OCH2O=R7CH3O+HCHO 9.72e15 -1.10 20640.0 !! CH3OCH2O=CH3OCHO+R1H 1.745e16 -0.66 11720.0 !! CH3OCH2O+O2=CH3OCHO+R3OOH 5.00e10 0.00 500.0 !! !ABD decomposition HOOCH2OCHO=R2OH+OCH2OCHO 4.00e15 0.00 42900.0 !Baulch, 1994 CH3OCH2OOH=CH3OCH2O+R2OH 4.00e15 0.00 42900.0 !Baulch, 1994 !Decomposition of OCH2OCHO & OCHO OCH2OCHO=HCHO+OCHO 1.00e11 0.00 14000.0 !! OCHO=CO2+R1H 1.74e12 0.31 33000.0 !! !Sub-mechanism of C2H4O2#4 C2H4O2#4+R1H=>H2+HCHO+R5CHO 7.31 4.00 1.84e3 C2H4O2#4+B1O=>R2OH+HCHO+R5CHO 1.79e7 2.00 2629 C2H4O2#4+R2OH=>H2O+HCHO+R5CHO 3.39e6 2.07 -521 C2H4O2#4+R3OOH=>H2O2+HCHO+R5CHO 1.33e13 0 16500 C2H4O2#4=HCHO+HCHO 3.92e12 0.676 39834.0 !! !Sub-mechanism of CH3OCHO !unimolecular initiation CH3OCHO=R7CH3O+R5CHO 0.85e42 -7.95 91800.0 !paramètres DME A/2! R4CH3+OCHO=CH3OCHO 3.00e13 0.00 0.0 !paramètres DME A/2! R1H+CH2OCHO=CH3OCHO 1.00e14 0.00 0.0 !! R1H+R21CH3OCO=CH3OCHO 1.00e14 0.00 0.0 !! !biomecular initiation CH3OCHO+O2=CH2OCHO+R3OOH 2.05e13 0.00 44910.0 !paramètres DME+O2=CH3OCH2+HO2 A/2! CH3OCHO+O2=R21CH3OCO+R3OOH 1.00e13 0.00 49700.0 !! !H-atom abstraction CH3OCHO+R2OH=R21CH3OCO+H2O 1.61e6 1.87 26.3 !! CH3OCHO+R2OH=CH2OCHO+H2O 2.13e6 2.00 1458.0 !! CH3OCHO+R1H=R21CH3OCO+H2 2.72e7 1.94 7880.0 !! CH3OCHO+R1H=CH2OCHO+H2 1.42e7 2.05 8884.0 !! CH3OCHO+B1O=R21CH3OCO+R2OH 2.35e5 2.50 2230.0 !! CH3OCHO+B1O=CH2OCHO+R2OH 8.99e12 0.00 5365.0 !! CH3OCHO+R3OOH=R21CH3OCO+H2O2 1.22e12 0.00 17000.0 !! CH3OCHO+R3OOH=CH2OCHO+H2O2 3.00e12 0.00 14000.0 !! H tertiaire CH3OCHO+R5CHO=R21CH3OCO+HCHO 1.8E11 0.00 12900.0 !! CH3OCHO+R5CHO=CH2OCHO+HCHO 1.02e5 2.50 13500.0 !! H tertiaire CH3OCHO+R4CH3=R21CH3OCO+CH4 65.64 3.32 10000.0 !! CH3OCHO+R4CH3=CH2OCHO+CH4 13.91 3.35 11500.0 !! CH3OCHO+R7CH3O=R21CH3OCO+CH3OH 5.48e11 0.00 5000.0 !! CH3OCHO+R7CH3O=CH2OCHO+CH3OH 6.90e10 0.00 2900.0 !! H tertiaire !Decomposition of CH2OCHO CH2OCHO=R5CHO+HCHO 4.45e14 -0.22 27200.0 !! CH2OCHO+O2=OOCH2OCHO 3.39e11 0.00 -1699.0 !! OOCH2OCHO=HOOCH2OCO 6.00e10 0.00 16500.0 !! HOOCH2OCO=>CO2+HCHO+R2OH 1.50e13 0.00 20500.0 !! !global reaction HOOCH2OCO=>B2CO+HOOCH2O 2.00e13 0.00 17150.0 !! !reaction direct (reaction inverse trop importante) HOOCH2OCO=C2H2O3#4+R2OH 2.50e10 0.00 15250.0 !! !C2H2O3#4 = o(#1)/ch2/o/c(//o)/1 C2H2O3#4=HCHO+CO2 1.95E20 -1.26 67700.0 !! !C2H2O3#4 = o(#1)/ch2/o/c(//o)/1 HOOCH2O=HCHO+R3OOH 1.28e12 0.00 13500.0 !! !Sub-mechanism of R21CH3OCO R21CH3OCO+O2=CH3OCOOO 3.39e11 0.00 -1699.0 !paramètres CH3OCH2+O2=CH3OCH2O2! CH3OCOOO=CH2OCOOOH 3.70 3.347 15212.0 !paramètres CH3OCH2OOH=CH2OCH2OOH! CH2OCOOOH=>HCHO+CO2+R2OH 1.50e13 0.00 20100.0 !paramètres CH2OCH2OOH=2HCHO+OH! END