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merged1_PODNn_WDF.inp
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merged1_PODNn_WDF.inp
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!Development of Surrogate Model for Oxygenated Wide-Distillation Fuel with Polyoxymethylene Dimethyl Ether
!A Chemical Kinetic Mechanism for the Low- and Intermediate-temperature Combustion of Polyoxymethylene Dimethyl Ether 3 (PODE3)
!
!history
!based on
!Burke 2014 DME paper (10.1016/j.combustflame.2014.08.014)
!and
!smm4 for proc. combust. inst. 36, 2016
!speciation and the laminar burning velocities of poly(oxymethylene) dimethyl ether 3 (pomdme3) flames: an experimental and modeling study
!wenyu sun, guoqing wang, shuang li, ruzheng zhang, jiuzhong yang, yuyang li, bin yang
!proceedings of combustion institute 2015
!mechanism for pomdme1~3
!kinetic data
!reduced
!remove reaction label: [1,193) [256,448)
!-----------------------------------------------------------------------------!
elements
c
h
n
o
ar
he
end
!-----------------------------------------------------------------------------!
species
!-------------------------------------------------------------------------------!
! c0~c4 species
!-------------------------------------------------------------------------------!
oh*
ho2cho
hcoh o2cho hocho ocho
hoch2o2h hoch2o2 och2o2h hoch2o
ch2(s) c ch*
c2h2oh o2ch2cho
ho2ch2co hccoh
ch3co3h ch3co3 ch3co2
o2c2h4oh
c2h5o2h c2h5o2 c2h4o2h c2h4o1-2
c2h3o1-2
c2h5cho
c2h5co
ch3och3 ch3och2 ch3och2o2
ch2och2o2h ch3och2o2h ch3och2o o2ch2och2o2h
ho2ch2ocho och2ocho hoch2oco ch3ocho
ch3oco ch2ocho c3h8
c3h5-a
c3h5-s c3h5-t c3h4-p c3h4-a
c3h5o c3h6ooh1-2 c3h6ooh1-3
cc3h4 h2cc
cj*cc*cc*o c*cc*ccj*o cj*cc*o
c*cc*ccj
c*cc*cc c*cc*ccoh
hoc*cc*o hoc*ccj*o
h2ccc(s) c#cc*ccj
hoco
!-------------------------------------------------------------------------------!
! dmm
!-------------------------------------------------------------------------------!
ch3och2och3 ch3och2och2 ch3ochoch3
!
! new species in low temperature mechanism
!
ch3och2och2o2 ch3ocho2och3
ch3ochoch2ooh ch2och2och2ooh ch3ochoohoch2
c3h6o3_13 c3h6o3_15
ch3ocho2och2ooh ch2o2och2och2ooh ch3ochoohoch2o2
ch3ochoohocho ch2oohoch2ocho ch3ocooch2ooh
ch3ochooch3
ch3och2och2ooh ch3ochoohoch3
!
choocho ch3ocoo chooco
!
!-------------------------------------------------------------------------------!
! dmm2
!-------------------------------------------------------------------------------!
dmm2 dmm2a dmm2b cococ*o cococoj
cjococ*o cocjoc*o cococj*o
!
! new species in low temperature mechanism
!
dmm2ao2 dmm2bo2
dmm2_ooh1_3 dmm2_ooh1_5 dmm2_ooh3_1 dmm2_ooh3_5 dmm2_ooh3_7
c4h8o4_13 c4h8o4_15 c4h8o4_35
dmm2_ooh1_oo3 dmm2_ooh1_oo5 dmm2_ooh3_oo1 dmm2_ooh3_oo5 dmm2_ooh3_oo7
dmm2_ket13 dmm2_ket15 dmm2_ket31 dmm2_ket35 dmm2_ket37
dmm2bo
dmm2aooh dmm2booh
!
choococho ch3och2ocoo ch3ocoocho ch3ocooch2o ch3ocooch2
choococo ch3ocooco
!
!-------------------------------------------------------------------------------!
! dmm3
!-------------------------------------------------------------------------------!
dmm3 dmm3a dmm3b dmm3c cocococ*o
cocococoj cjocococ*o cocjococ*o cococjoc*o cocococj*o
!
! new species in low temperature mechanism
!
dmm3ao2 dmm3bo2 dmm3co2
dmm3_ooh1_3 dmm3_ooh1_5 dmm3_ooh3_1 dmm3_ooh3_5 dmm3_ooh3_7
dmm3_ooh5_1 dmm3_ooh5_3
c5h10o5_13 c5h10o5_15 c5h10o5_35 c5h10o5_37
dmm3_ooh1_oo3 dmm3_ooh1_oo5 dmm3_ooh3_oo1 dmm3_ooh3_oo5 dmm3_ooh3_oo7
dmm3_ooh5_oo1 dmm3_ooh5_oo3
dmm3_ket13 dmm3_ket15 dmm3_ket31 dmm3_ket35 dmm3_ket37
dmm3_ket51 dmm3_ket53
cococococoj dmm3bo dmm3co
dmm3aooh dmm3booh dmm3cooh
!
ch3och2och2ocoo ch3ocooch2ocho ch3och2ocooch2o ch3och2ocoocho ch3och2ocooch2
ch3ocoochoch3 ch3ocooch2oco ch3och2ocooco
!
!
! reduced mech added
!
nc7h16
o2 n2 co2 h2o co h2
oh h2o2 ho2 h o ch3o
ch2o hco ch ch2 ch3 ch4
c2h2 c2h3 c2h4 c2h5 hcco ch2co
ch3co ch3cho ch2cho ch3o2 ch3oh ch2oh
ch3o2h c2h6 c3h3 ic8h18 c3h4 c3h5
c3h6 nc3h7 c4h8 pc4h9 c5h10 nc3h7cho
nc3h7co c7h15-2 c7h15o2-2 c7h14ooh2-4 c7h14ooh2-4o2 nc7ket24
ac8h17 ac8h17o2 ac8h16ooh-b ic8eterab ac8h16ooh-bo2 ic8ketab
ic4h9 tc4h9 ic4h8 ic4h7 ic4h7o ic4h6oh
ic3h7cho ic3h7co ic3h7 ic3h5cho ic3h5co ch2cch2oh
tc3h6cho tc3h6o2cho tc3h6o2hco ch3coch3 ch3coch2 ch3coch2o2
c3ket21
c7h8 c6h5ch2 c6h4ch3 oc6h4ch3 hoc6h4ch3 oc6h4o
c6h5oh c6h5ch2oo c6h5ch2o c6h5cho c6h5co c2h3co
n n2o no no2
c2h c3h2 c4h2 c4h3 c4h4 ic4h5
c5h5 c6h5o A1- A2- A1c2h- A1c2h
A1c2h3 A2r5 A3-
A1 A2 A3 A4
ar he
!
c2h5oh pc2h4oh sc2h4oh c2h5o c2h3oh
!
c10h22 c10h21 c10h21oo c10h20ooh c10h20 ooc10h20ooh c10ket
c12h26 c12h25 c12h25oo c12h24ooh c12h24 ooc12h24ooh c12ket
c16h34 c16h33 c16h33oo c16h32ooh c16h32 ooc16h32ooh c16ket
c5h11co
jc8h16
chx chxrad chxro2 chxro
ochxrro oc5h8cho choco chxdooh chxdo
hooc5h8cho cyc6h9 cyc6h8 c6h11 c4h6ooh
c2h3cho c3h6cho cychexene c4h6
tc4h7 c4h7o
!
mch
mchrad mch2o mch2oo mch2ooh mch2qj
mchyo chxch2 chxch2oo chxjch2q chxdch2
c6h11cho c6h11co c3h6co c3h6coch3 mche
mchje mchde mchjde c6h12cho
!
end
!-------------------------------------------------------------------------------!
reactions
!-------------------------------------------------------------------------------!
! c0~c4 from s.m. burke 2014 dme paper, which is consistent with aramcomech20.
!-------------------------------------------------------------------------------!
ch3och3(+m)<=>ch3+ch3o(+m) 2.330e+019 -0.661 84139.0
low/ 1.720e+059 -11.40 93295.6/
troe/ 1.000e+000 1.000e-030 8.80e+002/
h2/ 3.00/ co/ 2.25/ co2/ 3.00/ n2/ 1.50/ h2o/ 9.00/ ch3och3/ 5.00/ ch4/ 3.00/ c2h6/ 4.50/
ch3och3+oh<=>ch3och2+h2o 9.350e+005 2.290 -780.7
ch3och3+h<=>ch3och2+h2 7.721e+006 2.090 3384.0
ch3och3+o<=>ch3och2+oh 7.750e+008 1.360 2250.0
ch3och3+ho2<=>ch3och2+h2o2 3.170e-003 4.640 10556.0
ch3och3+ch3o2<=>ch3och2+ch3o2h 1.268e-003 4.640 10556.0
ch3och3+o2<=>ch3och2+ho2 4.100e+013 0.000 44910.0
ch3och3+ch3<=>ch3och2+ch4 7.020e+000 3.780 9687.1
ch3och3+ch3o<=>ch3och2+ch3oh 6.020e+011 0.000 4074.0
ch3och3+ch3och2o2<=>ch3och2+ch3och2o2h 5.000e+012 0.000 17690.0
ch3och3+o2cho<=>ch3och2+ho2cho 4.425e+004 2.600 13910.0
ch3och3+ocho<=>ch3och2+hocho 1.000e+013 0.000 17690.0
ch3och2<=>ch3+ch2o 8.03e+12 0.440284 26490.7
plog/ 1.00e-02 7.494e+23 -4.5152 25236.1/
plog/ 1.00e-01 6.921e+28 -5.7271 27494.9/
plog/ 1.00e+00 4.229e+29 -5.6103 28898.3/
plog/ 1.00e+01 6.608e+27 -4.7073 29735.2/
plog/ 1.00e+02 2.659e+29 -4.9358 31785.5/
ch3och2+o2<=>ch3och2o2 1.0 1.0 1.0
plog/ 1.000e-003 1.120e+018 -3.37 -4294./
plog/ 1.000e-002 1.330e+021 -3.95 -2615./
plog/ 1.000e+000 1.130e+028 -5.24 4088./
plog/ 2.000e+000 3.910e+027 -5.00 4512./
plog/ 1.000e+001 2.750e+024 -3.87 4290./
plog/ 2.000e+001 2.970e+022 -3.23 3781./
plog/ 5.000e+001 5.190e+019 -2.35 2908./
plog/ 1.000e+002 5.430e+017 -1.73 2210./
ch3och2+o2<=>ch2och2o2h 1.0 1.0 1.0
plog/ 1.000e-003 5.080e+020 -4.39 469./
plog/ 1.000e-002 5.470e+023 -4.96 2183./
plog/ 1.000e+000 2.810e+028 -5.63 7848./
plog/ 2.000e+000 5.190e+027 -5.33 8144./
plog/ 1.000e+001 9.670e+024 -4.36 8417./
plog/ 2.000e+001 4.080e+023 -3.90 8494./
plog/ 5.000e+001 5.080e+021 -3.28 8585./
plog/ 1.000e+002 1.620e+020 -2.81 8619./
ch3och2+o2<=>ch2o+ch2o+oh 1.0 1.0 1.0
plog/ 1.000e-003 8.010e+021 -3.18 3067./
plog/ 1.000e-002 1.730e+023 -3.55 4050./
plog/ 1.000e+000 2.040e+031 -5.76 11594./
plog/ 2.000e+000 5.990e+031 -5.87 12710./
plog/ 1.000e+001 9.390e+030 -5.59 14517./
plog/ 2.000e+001 1.090e+030 -5.30 15051./
plog/ 5.000e+001 3.580e+028 -4.88 15664./
plog/ 1.000e+002 2.410e+027 -4.55 16107./
ch3och2o2<=>ch2och2o2h 1.0 1.0 1.0
plog/ 1.000e-003 1.940e+029 -6.99 22446./
plog/ 1.000e-002 4.070e+027 -6.16 21619./
plog/ 1.000e+000 2.520e+025 -4.76 22691./
plog/ 2.000e+000 5.970e+024 -4.48 22868./
plog/ 1.000e+001 4.440e+021 -3.38 22386./
plog/ 2.000e+001 4.520e+019 -2.74 21803./
plog/ 5.000e+001 5.720e+016 -1.82 20829./
plog/ 1.000e+002 3.700e+014 -1.13 20034./
ch3och2o2<=>ch2o+ch2o+oh 1.0 1.0 1.0
plog/ 1.000e-003 2.060e+036 -8.32 33415./
plog/ 1.000e-002 2.070e+039 -8.86 35842./
plog/ 1.000e+000 1.120e+040 -8.42 39835./
plog/ 2.000e+000 9.720e+038 -8.04 39923./
plog/ 1.000e+001 6.280e+035 -6.97 39900./
plog/ 2.000e+001 1.600e+034 -6.46 39850./
plog/ 5.000e+001 8.320e+031 -5.75 39719./
plog/ 1.000e+002 1.220e+030 -5.20 39549./
ch2och2o2h<=>ch2o+ch2o+oh 1.0 1.0 1.0
plog/ 1.000e-003 1.660e+023 -4.53 22243./
plog/ 1.000e-002 5.300e+025 -4.93 24158./
plog/ 1.000e+000 7.810e+022 -3.50 23156./
plog/ 2.000e+000 4.980e+022 -3.35 23062./
plog/ 1.000e+001 8.460e+022 -3.22 23559./
plog/ 2.000e+001 9.090e+022 -3.14 23899./
plog/ 5.000e+001 4.590e+022 -2.94 24262./
plog/ 1.000e+002 1.400e+022 -2.72 24407./
ch2och2o2h+o2<=>o2ch2och2o2h 1.0 1.0 1.0
plog/ 1.000e-003 9.420e+012 -1.68 -4998./
plog/ 1.000e-002 8.160e+016 -2.50 -2753./
plog/ 1.000e+000 1.060e+022 -3.30 3389./
plog/ 2.000e+000 3.480e+020 -2.79 3131./
plog/ 1.000e+001 2.860e+016 -1.48 1873./
plog/ 2.000e+001 8.550e+014 -1.01 1312./
plog/ 5.000e+001 2.680e+013 -0.54 727./
plog/ 1.000e+002 4.870e+012 -0.32 428./
ch2och2o2h+o2<=>ho2ch2ocho+oh 1.0 1.0 1.0
plog/ 1.000e-003 5.900e+020 -2.88 3234./
plog/ 1.000e-002 2.060e+023 -3.59 5116./
plog/ 1.000e+000 4.450e+029 -5.29 12791./
plog/ 2.000e+000 2.440e+028 -4.92 12891./
plog/ 1.000e+001 9.420e+023 -3.68 12049./
plog/ 2.000e+001 1.040e+022 -3.16 11505./
plog/ 5.000e+001 6.950e+019 -2.60 10861./
plog/ 1.000e+002 3.960e+018 -2.31 10500./
o2ch2och2o2h<=>ho2ch2ocho+oh 1.0 1.0 1.0
plog/ 1.000e-003 9.050e+023 -4.88 18805./
plog/ 1.000e-002 6.840e+026 -5.32 22533./
plog/ 1.000e+000 5.070e+016 -1.81 21175./
plog/ 2.000e+000 2.660e+014 -1.11 20310./
plog/ 1.000e+001 1.690e+010 0.18 18604./
plog/ 2.000e+001 1.110e+009 0.54 18100./
plog/ 5.000e+001 1.070e+008 0.84 17661./
plog/ 1.000e+002 3.860e+007 0.98 17467./
ch3och2+ch3o<=>ch3och3+ch2o 2.410e+013 0.000 0.0
ch3och2+ch2o<=>ch3och3+hco 5.490e+003 2.800 5862.0
ch3och2+ch3cho<=>ch3och3+ch3co 1.260e+012 0.000 8499.0
ch3och2o2+ch2o<=>ch3och2o2h+hco 1.000e+012 0.000 11660.0
ch3och2o2+ch3cho<=>ch3och2o2h+ch3co 2.800e+012 0.000 13600.0
ch3och2o+oh<=>ch3och2o2h 2.000e+013 0.000 0.0
ch3o+ch2o<=>ch3och2o 1.000e+011 0.000 7960.0
ch3och2o+o2<=>ch3ocho+ho2 4.380e-019 9.500 -5501.0
ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o 1.307e+014 -1.067 -366.3
ch3och2o<=>ch3ocho+h 3.300e+013 0.004 26136.3
ho2ch2ocho<=>och2ocho+oh 5.000e+016 0.000 43000.0
ch2o+ocho<=>och2ocho 1.250e+011 0.000 11900.0
och2ocho<=>hoch2oco 1.000e+011 0.000 14000.0
hoch2oco<=>ch2oh+co2 1.117e+017 -1.526 20771.9
hoch2oco<=>hoch2o+co 2.920e+018 -1.965 19619.0
ch2ocho+h<=>ch3ocho 1.000e+014 0.000 0.0
ch3oco+h<=>ch3ocho 1.000e+014 0.000 0.0
ch3o+hco<=>ch3ocho 3.000e+013 0.000 0.0
ch3+ocho<=>ch3ocho 1.000e+013 0.000 0.0
ch3ocho+o2<=>ch3oco+ho2 1.000e+013 0.000 49700.0
ch3ocho+o2<=>ch2ocho+ho2 2.050e+013 0.000 52000.0
ch3ocho+oh<=>ch3oco+h2o 1.580e+007 1.800 934.0
ch3ocho+oh<=>ch2ocho+h2o 5.270e+009 0.970 1586.0
ch3ocho+ho2<=>ch3oco+h2o2 4.820e+003 2.600 13910.0
ch3ocho+ho2<=>ch2ocho+h2o2 2.380e+004 2.550 16490.0
ch3ocho+o<=>ch3oco+oh 2.755e+005 2.450 2830.0
ch3ocho+o<=>ch2ocho+oh 9.800e+005 2.430 4750.0
ch3ocho+h<=>ch3oco+h2 6.500e+005 2.400 4471.0
ch3ocho+h<=>ch2ocho+h2 6.650e+005 2.540 6756.0
ch3ocho+ch3<=>ch3oco+ch4 7.550e-001 3.460 5481.0
ch3ocho+ch3<=>ch2ocho+ch4 4.520e-001 3.650 7154.0
ch3ocho+ch3o<=>ch3oco+ch3oh 5.480e+011 0.000 5000.0
ch3ocho+ch3o<=>ch2ocho+ch3oh 2.170e+011 0.000 6458.0
ch3ocho+ch3o2<=>ch3oco+ch3o2h 4.820e+003 2.600 13910.0
ch3ocho+ch3o2<=>ch2ocho+ch3o2h 2.380e+004 2.550 16490.0
ch3ocho+hco<=>ch3oco+ch2o 5.400e+006 1.900 17010.0
ch3ocho+hco<=>ch2ocho+ch2o 1.025e+005 2.500 18430.0
ch3oco<=>ch2ocho 1.629e+012 -0.180 40670.0
ch3oco<=>ch3+co2 8.69133e17 -1.81 13656.72
plog/ 0.05 9.72e12 -1.31 9416.71/
plog/ 1.00 1.25e16 -1.83 11340.77/
plog/ 10.00 1.04e18 -2.10 12826.89/
plog/ 100.00 8.69e17 -1.81 13656.72/
ch3oco<=>ch3o+co 8.69133e17 -1.81 13656.72
plog/ 0.05 1.03e3 1.29 25400.95/
plog/ 1.00 4.09e5 0.81 21969.12/
plog/ 10.00 9.02e14 -1.72 21767.45/
plog/ 100.00 2.825e22 -3.44 23592.37/
ch2o+hco<=>ch2ocho 1.500e+011 0.000 11900.0
!-------------------------------------------------------------------------------!
! dmm
!-------------------------------------------------------------------------------!
!unimolecular decomposition
ch3och2och3(+m) = ch3och2o+ch3(+m) 2.33e+19 -0.66 84139.5 ! analogy to the reaction ch3och3=ch3+ch3o from reference 1
low /1.72e+59 -11.40 93295.6/
troe /1.0 1.0e-30 880./
h2/3.0/ h2o/9.0/ ch4/3.0/ co/2.25/ co2/3.0/ c2h6/4.5/ ar/1.0/
ch3och2och3 = ch3och2+ch3o 1.24e+25 -2.29 85330. ! analogy to the reaction ch3ch2och2ch3=ch3ch2o+ch3ch2 from reference 2
ch3och2och3(+m) = ch3och3+ch2o(+m) 1.0e+14 0.00 65210. ! analogy to the reaction ch3ch2och2ch3=ch3ch2oh+c2h4 from reference 2
low /5.72e+96 -23.0 80813 /
troe /1.17e-3 379 1.58e+7 4730/
!hydrogen abstractions and b-scissions
ch3och2och3+h = ch3och2och2+h2 3.940e+00 4.13 1.780e+03 ! analogy to the reaction ch3och3+h=ch3och2+h2 from reference 1
ch3och2och3+h = ch3ochoch3+h2 3.700e+12 0.00 3.170e+03 ! analogy to the reaction ch3ch2och2ch3+h=ch3ch2ochch3+h2 from reference 2, with the a factor divided by 2
ch3och2och3+oh = ch3och2och2+h2o 60.63727063 3.498027299 -2206.416322
ch3och2och3+oh = ch3ochoch3+h2o 18924.82581 2.721735826 -1243.862993
!
ch3och2och3+o = ch3och2och2+oh 2.689e+07 2.00 2.632e+03 ! analogy to the reaction ch3ch2och2ch3+o=ch3ch2och2ch2+oh from reference 4
ch3och2och3+o = ch3ochoch3+oh 8.000e+12 0.00 3.038e+03 ! analogy to the reaction ch3ch2och2ch3+o=ch3ch2ochch3+oh from reference 5, with the a factor divided by 2
!
ch3och2och3+ch3 = ch3och2och2+ch4 1.019e+01 3.78 9.688e+03 ! analogy to the reaction ch3och3+ch3=ch3och2+ch4 from reference 6
ch3och2och3+ch3 = ch3ochoch3+ch4 5.000000e+012 0.000000e+000 9.749000e+003 ! analogy to the reaction ch3ch2och2ch3+ch3=ch3ch2ochch3+ch4 from dias_ucl mech
!
ch3och2och3+ho2 = ch3och2och2+h2o2 2.000e+13 0.00 1.650e+04 ! analogy to the reaction ch3och3+ho2=ch3och2+h2o2 from liu_2013/rodriguez_2015
ch3och2och3+ho2 = ch3ochoch3+h2o2 2.000e+13 0.00 1.650e+04 ! analogy to the reaction ch3och3+ho2=ch3och2+h2o2 from liu_2013/rodriguez_2015
!
ch3och2och3+o2 = ch3och2och2+ho2 2.000e+13 0.00 4.560e+04 ! reference 9
ch3och2och3+o2 = ch3ochoch3+ho2 3.330e+12 0.00 4.354e+04 ! reference 9
!
! help to control ~600k
ch3och2och3+ch3o = ch3och2och2+ch3oh 6.020e+11 0.00 4.074e+03 ! analogy to the reaction ch3och3+ch3o=ch3och2+ch3oh from reference 8
ch3och2och3+ch3o = ch3ochoch3+ch3oh 5.000e+11 0.00 4.552e+03 ! reference 9
!
ch3och2och3+ch3o2 = ch3och2och2+ch3o2h 1.268e-003 4.640 10556.0 ! analogy to the reaction ch3och3+ch3o2=ch3och2+ch3o2h from burke_2014 mech
ch3och2och3+ch3o2 = ch3ochoch3+ch3o2h 1.268e-003 4.640 10556.0 ! analogy to the reaction ch3och3+ch3o2=ch3och2+ch3o2h from burke_2014 mech
!
ch3och2och3+o2cho = ch3och2och2+ho2cho 4.425e+004 2.600 13910.0 ! analogy to the reaction ch3och3+o2cho=ch3och2+ho2cho from burke_2014 mech
ch3och2och3+o2cho = ch3ochoch3+ho2cho 4.425e+004 2.600 13910.0 ! analogy to the reaction ch3och3+o2cho=ch3och2+ho2cho from burke_2014 mech
!
ch3och2och3+ocho = ch3och2och2+hocho 1.000e+013 0.000 17690.0 ! analogy to the reaction ch3och3+ocho=ch3och2+hocho from burke_2014 mech
ch3och2och3+ocho = ch3ochoch3+hocho 1.000e+013 0.000 17690.0 ! analogy to the reaction ch3och3+ocho=ch3och2+hocho from burke_2014 mech
!
ch3och2och2 = ch3och2+ch2o 5.56682e+12 0.258088718 24633.90111
ch3ochoch3 = ch3ocho+ch3 2185869965 1.154898466 13541.98621
!
! low temperature mech.
!
! class 11 addition of o2 to alkyl
! r. + o2 = roo.
!
ch3och2och2 + o2 = ch3och2och2o2 1.3e+15 -1.0 0.0
ch3ochoch3 + o2 = ch3ocho2och3 2.8e+15 -1.0 0.0
!
! class 15 ro2 isomerization
! h atom transfers from a carbon to the o radical site
! includes transition state rings of 5, 6, 7, 8 atoms
! roo. = .qooh
!
!
ch3och2och2o2 = ch3ochoch2ooh 1044.202883 2.326042465 11363.04014 ! ts3
ch3och2och2o2 = ch2och2och2ooh 255.0593584 2.157137814 12347.80308 ! ts4
ch3ocho2och3 = ch3ochoohoch2 4.351810751 2.922680684 13929.97352 ! ts5
!
! class 20 bimolecular reaction between alkylperoxy and alkylperoxy radicals
! roo. + roo. = ro. + ro. + o2
!
ch3och2och2o2 + ch3och2och2o2 = cococoj + cococoj + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
ch3och2och2o2 + ch3ocho2och3 = cococoj + ch3ochooch3 + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
ch3ocho2och3 + ch3ocho2och3 = ch3ochooch3 + ch3ochooch3 + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
!
! class 21
! rooh = ro + oh
!
ch3och2och2ooh = cococoj + oh 4.00e+15 0.00 42900 ! analogy to ch3och3ooh = ch3och2o + oh in rodriguez et al., jpca 2015, 119, 7905 (baulch, 1994)
ch3ochoohoch3 = ch3ochooch3 + oh 4.00e+15 0.00 42900 ! analogy to ch3och3ooh = ch3och2o + oh in rodriguez et al., jpca 2015, 119, 7905 (baulch, 1994)
!
!
! class 22 decomposition of alkylperoxy radical (ro.)
!
ch3ochooch3 = ch3o + ch3ocho 1.944e+16 -1.10 20640 ! analogy to ch3och2o = ch3o + ch2o in rodriguez et al., jpca 2015, 119, 7905 (zhao, 2008) x2 for two sites
!
!
! class 23 decomposition of .qooh to form cyclic ether (qo) and oh
! .qooh = qo + oh
!
!
ch3ochoch2ooh = c3h6o3_13 + oh 7.92251e+18 -1.802940385 17358.15973 ! ts6
rev / 0.0 0.00 0.00 /
ch2och2och2ooh = c3h6o3_15 + oh 2.1428e+20 -2.479870751 17501.3257 ! ts8
rev / 0.0 0.00 0.00 /
ch3ochoohoch2 = c3h6o3_13 + oh 1.13847e+13 -0.382866515 19343.15482 ! ts9
rev / 0.0 0.00 0.00 /
!
! class 25 .qooh species produced by an ro2 isomerization with an intermediate ring of six atoms decompose via beta scission
! .qooh = carbonyl + carbonyl + oh
!
!
ch3ochoch2ooh = ch3ocho + ch2o + oh 2.38201e+12 0.608459771 33839.51923 ! ts7
rev / 0.0 0.00 0.00 /
ch3ochoohoch2 = ch3ocho + ch2o + oh 451.0939319 2.869570989 16883.28514 ! ts10
rev / 0.0 0.00 0.00 /
!
! class 26 qooh + o2 = o2qooh
! addition of second o2
!
!
ch3ochoch2ooh + o2 = ch3ocho2och2ooh 2.8e+15 -1.0 0.0
ch2och2och2ooh + o2 = ch2o2och2och2ooh 1.3e+15 -1.0 0.0
ch3ochoohoch2 + o2 = ch3ochoohoch2o2 1.3e+15 -1.0 0.0
!
!
! class 27 decomposition of peroxyalkylhydroperoxide to form ketohydroperoxides (ket) plus oh
! .ooqooh = ketohydroperoxide + oh
! (1st number is ketene group; 2nd number is ooh group)
!
!
ch3ocho2och2ooh = ch3ochoohocho + oh 2.175905376 2.922680684 13929.97352 ! estimated the same as ch3ocho2och3 = ch3ochoohoch2, different from the rule in alkane mech, where c-h bond is weakened. both rodriguez and curran's mech shows ooqooh=qo+oh is even slower than corresponding ro2=qooh
ch2o2och2och2ooh = ch2oohoch2ocho + oh 255.0593584 2.157137814 12347.80308 ! estimated the same as ch3och2och2o2 = ch2och2och2ooh, different from the rule in alkane mech, where c-h bond is weakened. both rodriguez and curran's mech shows ooqooh=qo+oh is even slower than corresponding ro2=qooh
ch3ochoohoch2o2 = ch3ocooch2ooh + oh 1044.202883 2.326042465 11363.04014 ! estimated the same as ch3och2och2o2 = ch3ochoch2ooh, different from the rule in alkane mech, where c-h bond is weakened. both rodriguez and curran's mech shows ooqooh=qo+oh is even slower than corresponding ro2=qooh
!
!
! class 28 ketohydroperoxide decomposition
!
ch3ochoohocho = ch3ocho + ocho + oh 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
ch3ochoohocho = choocho + ch3o + oh 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
ch2oohoch2ocho = och2ocho + ch2o + oh 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
ch3ocooch2ooh = ch3ocoo + ch2o + oh 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
!
!
!
! class 29 cyclic ether (qo) reacts with oh and ho2
! qo + oh = h2o + products
! qo + ho2 = h2o2 + products
!
c3h6o3_13 + oh = hco + ch3ocho + h2o 3.39e+06 2.07 -521 ! analogy to c2h4o2#4 + oh => h2o + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c3h6o3_13 + oh = ch2o + ch3oco + h2o 3.39e+06 2.07 -521 ! analogy to c2h4o2#4 + oh => h2o + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c3h6o3_15 + oh = ch2o + ch2ocho + h2o 3.39e+06 2.07 -521 ! analogy to c2h4o2#4 + oh => h2o + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
!
c3h6o3_13 + ho2 = hco + ch3ocho + h2o2 1.33e+13 0.00 16500 ! analogy to c2h4o2#4 + ooh => h2o2 + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c3h6o3_13 + ho2 = ch2o + ch3oco + h2o2 1.33e+13 0.00 16500 ! analogy to c2h4o2#4 + ooh => h2o2 + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c3h6o3_15 + ho2 = ch2o + ch2ocho + h2o2 1.33e+13 0.00 16500 ! analogy to c2h4o2#4 + ooh => h2o2 + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
!
! class 30 miscellaneous reactions
! simplyfied consumption mechanisms for aldehydes
!
choocho + o2 = chooco + ho2 1.00e+13 0.00 49700 ! analogy to ch3ocho + o2 = ch3oco + ooh in in rodriguez et al., jpca 2015, 119, 7905 (fischer, curran 2000)
choocho + oh = chooco + h2o 1.61e+06 1.87 26300 ! analogy to ch3ocho + oh = ch3oco + h2o in in rodriguez et al., jpca 2015, 119, 7905 (good 2002)
choocho + h = chooco + h2 2.72e+07 1.94 7880 ! analogy to ch3ocho + h = ch3oco + h2 in in rodriguez et al., jpca 2015, 119, 7905 (good 2002)
choocho + o = chooco + oh 2.35e+05 2.50 2230 ! analogy to ch3ocho + o = ch3oco + oh in in rodriguez et al., jpca 2015, 119, 7905 (zhao 2008)
choocho + ho2 = chooco + h2o2 1.22e+12 0.00 17000 ! analogy to ch3ocho + ooh = ch3oco + h2o2 in in rodriguez et al., jpca 2015, 119, 7905 (zhao 2008)
choocho + hco = chooco + ch2o 1.8e+11 0.00 12900 ! analogy to ch3ocho + cho = ch3oco + hcho in in rodriguez et al., jpca 2015, 119, 7905 (tsang 86)
choocho + ch3 = chooco + ch4 65.64 3.32 10000 ! analogy to ch3ocho + ch3 = ch3oco + ch4 in in rodriguez et al., jpca 2015, 119, 7905 (good 2002)
choocho + ch3o = chooco + ch3oh 5.48e11 0.00 5000 ! analogy to ch3ocho + ch3o = ch3oco + ch3oh in in rodriguez et al., jpca 2015, 119, 7905 (zhao 2008)
!
chooco = co2 + hco 8.69133e17 -1.81 13656.72 ! analogy to ch3oco = ch3 + co2 in burke et al., cnf 2015, 162, 315
plog/ 0.05 9.72e12 -1.31 9416.71/
plog/ 1.00 1.25e16 -1.83 11340.77/
plog/ 10.00 1.04e18 -2.10 12826.89/
plog/ 100.00 8.69e17 -1.81 13656.72/
chooco = ocho + co 8.69133e17 -1.81 13656.72 ! analogy to ch3oco = ch3o + co in burke et al., cnf 2015, 162, 315
plog/ 0.05 1.03e3 1.29 25400.95/
plog/ 1.00 4.09e5 0.81 21969.12/
plog/ 10.00 9.02e14 -1.72 21767.45/
plog/ 100.00 2.825e22 -3.44 23592.37/
!
ch3ocoo = co2 + ch3o 1.606e+14 0.087 1.635e+04 ! from sun et al., cnf 2016, 164, 224 (i.e. coc*ooj = ch3o + co2)
!
!
!-------------------------------------------------------------------------------!
! dmm2
!-------------------------------------------------------------------------------!
!unimolecular decomposition
dmm2(+m) = cococoj+ch3(+m) 2.33e+19 -0.66 84139.5 ! analogy to the reaction ch3och3=ch3+ch3o from reference 1
low /1.72e+59 -11.40 93295.6/
troe /1.0 1.0e-30 880./
h2/3.0/ h2o/9.0/ ch4/3.0/ co/2.25/ co2/3.0/ c2h6/4.5/ ar/1.0/
dmm2 = ch3och2och2+ch3o 1.24e+25 -2.29 85330. ! analogy to the reaction ch3ch2och2ch3=ch3ch2o+ch3ch2 from reference 2
dmm2 = ch3och2o+ch3och2 1.24e+25 -2.29 85330. ! analogy to the reaction ch3ch2och2ch3=ch3ch2o+ch3ch2 from reference 2
dmm2(+m) = ch3och2och3+ch2o(+m) 1.0e+14 0.00 65210. ! analogy to the reaction ch3ch2och2ch3=ch3ch2oh+c2h4 from reference 2
low /5.72e+96 -23.0 80813 /
troe /1.17e-3 379 1.58e+7 4730/
!hydrogen abstractions and b-scissions
dmm2+h = dmm2a+h2 3.940e+00 4.13 1.780e+03 ! analogy to the reaction ch3och3+h=ch3och2+h2 from reference 1
dmm2+h = dmm2b+h2 7.400e+12 0.00 3.170e+03 ! analogy to the reaction ch3ch2och2ch3+h=ch3ch2ochch3+h2 from reference 2
dmm2+oh = dmm2a+h2o 60.63727063 3.498027299 -2206.416322
dmm2+oh = dmm2b+h2o 37849.65162 2.721735826 -1243.862993
!
dmm2+o = dmm2a+oh 2.689e+07 2.00 2.632e+03 ! analogy to the reaction ch3ch2och2ch3+o=ch3ch2och2ch2+oh from reference 4
dmm2+o = dmm2b+oh 1.600e+13 0.00 3.038e+03 ! analogy to the reaction ch3ch2och2ch3+o=ch3ch2ochch3+oh from reference 5
!
dmm2+ch3 = dmm2a+ch4 1.019e+01 3.78 9.688e+03 ! analogy to the reaction ch3och3+ch3=ch3och2+ch4 from reference 6
dmm2+ch3 = dmm2b+ch4 1.000000e+013 0.000000e+000 9.749000e+003 ! analogy to the reaction ch3ch2och2ch3+ch3=ch3ch2ochch3+ch4 from dias_ucl mech
!
dmm2+ho2 = dmm2a+h2o2 2.000e+13 0.00 1.650e+04 ! analogy to the reaction ch3och3+ho2=ch3och2+h2o2 from liu_2013/rodriguez_2015
dmm2+ho2 = dmm2b+h2o2 4.000e+13 0.00 1.650e+04 ! analogy to the reaction ch3och3+ho2=ch3och2+h2o2 from liu_2013/rodriguez_2015
!
!
dmm2+o2 = dmm2a+ho2 2.000e+13 0.00 4.560e+04 ! analogy to the reaction ch3och2och3+o2=ch3och2och2+ho2 from reference 9
dmm2+o2 = dmm2b+ho2 6.660e+12 0.00 4.354e+04 ! analogy to the reaction ch3och2och3+o2=ch3ochoch3+ho2 from reference 9, with the a factor multiplied by 2
!
dmm2+ch3o = dmm2a+ch3oh 6.020e+11 0.00 4.074e+03 ! analogy to the reaction ch3och3+ch3o=ch3och2+ch3oh from reference 8
dmm2+ch3o = dmm2b+ch3oh 1.000e+12 0.00 4.552e+03 ! analogy to the reaction ch3och2ch3+ch3o=ch3ochoch3+ch3oh from reference 9
!
!
!
dmm2+ch3o2 = dmm2a+ch3o2h 1.268e-003 4.640 10556.0 ! analogy to the reaction ch3och3+ch3o2=ch3och2+ch3o2h from burke_2014 mech
dmm2+ch3o2 = dmm2b+ch3o2h 2.536e-003 4.640 10556.0 ! analogy to the reaction ch3och3+ch3o2=ch3och2+ch3o2h from burke_2014 mech x2
!
dmm2+o2cho = dmm2a+ho2cho 4.425e+004 2.600 13910.0 ! analogy to the reaction ch3och3+o2cho=ch3och2+ho2cho from burke_2014 mech
dmm2+o2cho = dmm2b+ho2cho 8.850e+004 2.600 13910.0 ! analogy to the reaction ch3och3+o2cho=ch3och2+ho2cho from burke_2014 mech x2
!
dmm2+ocho = dmm2a+hocho 1.000e+013 0.000 17690.0 ! analogy to the reaction ch3och3+ocho=ch3och2+hocho from burke_2014 mech
dmm2+ocho = dmm2b+hocho 2.000e+013 0.000 17690.0 ! analogy to the reaction ch3och3+ocho=ch3och2+hocho from burke_2014 mech x2
!
dmm2a = ch3och2och2+ch2o 3.23997e+14 -0.217483929 25199.87531
dmm2b = cococ*o+ch3 82257065.17 1.497833372 13452.5614
dmm2b = ch3och2+ch3ocho 2.48337e+11 0.543999934 12805.60042
cococoj = ch3och2o+ch2o 2.720e+21 -2.45 1.697e+04 ! analogy to the reaction ch3ch2ch2o=ch3ch2+ch2o from reference 11
cococoj = h+cococ*o 8.890e+10 0.75 2.106e+04 ! analogy to the reaction ch3ch2ch2o=ch3ch2cho+h from reference 11
!secondary mech for cococ*o
cococ*o+h = cjococ*o+h2 1.880e+05 2.80 6.280e+03 ! analogy to the reaction ch3ch2ocho+h=ch2ch2ocho+h2 from reference 12
cococ*o+h = cocjoc*o+h2 3.250e+05 2.40 4.471e+03 ! analogy to the reaction ch3ch2ocho+h=ch3chocho+h2 from reference 12
cococ*o+h = cococj*o+h2 6.500e+05 2.40 4.471e+03 ! analogy to the reaction ch3ch2ocho+h=ch3ch2oco+h2 from reference 12
cococ*o+oh = cjococ*o+h2o 1.050e+05 1.00 1.586e+03 ! analogy to the reaction ch3ch2ocho+oh=ch2ch2ocho+h2o from reference 12
cococ*o+oh = cocjoc*o+h2o 1.160e+07 1.60 -3.500e+01 ! analogy to the reaction ch3ch2ocho+oh=ch3chocho+h2o from reference 12
cococ*o+oh = cococj*o+h2o 2.330e+07 1.60 -3.500e+01 ! analogy to the reaction ch3ch2ocho+oh=ch3ch2oco+h2o from reference 12
cococ*o+o = cjococ*o+oh 1.030e+14 0.00 7.850e+03 ! analogy to the reaction ch3ch2ocho+o=ch2ch2ocho+h2o from reference 12
cococ*o+o = cocjoc*o+oh 2.810e+13 0.00 5.200e+03 ! analogy to the reaction ch3ch2ocho+o=ch3chocho+h2o from reference 12
cococ*o+o = cococj*o+oh 5.510e+05 2.50 2.830e+03 ! analogy to the reaction ch3ch2ocho+o=ch3ch2oco+h2o from reference 12
cococ*o+ch3 = cjococ*o+ch4 1.290e+12 0.00 1.160e+04 ! analogy to the reaction ch3ch2ocho+ch3=ch2ch2ocho+ch4 from reference 12
cococ*o+ch3 = cocjoc*o+ch4 3.980e+11 0.00 9.500e+03 ! analogy to the reaction ch3ch2ocho+ch3=ch3chocho+ch4 from reference 12
cococ*o+ch3 = cococj*o+ch4 1.510e+00 3.50 5.481e+03 ! analogy to the reaction ch3ch2ocho+ch3=ch3ch2oco+ch4 from reference 12
cococ*o+ho2 = cjococ*o+h2o2 1.680e+13 0.00 2.043e+04 ! analogy to the reaction ch3ch2ocho+ho2=ch2ch2ocho+h2o2 from reference 12
cococ*o+ho2 = cocjoc*o+h2o2 5.600e+12 0.00 1.770e+04 ! analogy to the reaction ch3ch2ocho+ho2=ch3chocho+h2o2 from reference 12
cococ*o+ho2 = cococj*o+h2o2 9.640e+03 2.60 1.391e+04 ! analogy to the reaction ch3ch2ocho+ho2=ch3ch2oco+h2o2 from reference 12
cococ*o+o2 = cjococ*o+ho2 2.000e+13 0.00 4.750e+04 ! analogy to the reaction ch3ch2ocho+o2=ch2ch2ocho+ho2 from reference 12
cococ*o+o2 = cocjoc*o+ho2 4.000e+13 0.00 4.750e+04 ! analogy to the reaction ch3ch2ocho+o2=ch3chocho+ho2 from reference 12
cococ*o+o2 = cococj*o+ho2 2.000e+13 0.00 4.970e+04 ! analogy to the reaction ch3ch2ocho+o2=ch3ch2oco+ho2 from reference 12
cococ*o+ch3o = cjococ*o+ch3oh 3.000e+11 0.00 7.000e+03 ! analogy to the reaction ch3ch2ocho+ch3o=ch2ch2ocho+ch3oh from reference 12
cococ*o+ch3o = cocjoc*o+ch3oh 3.000e+11 0.00 7.000e+03 ! analogy to the reaction ch3ch2ocho+ch3o=ch3chocho+ch3oh from reference 12
cococ*o+ch3o = cococj*o+ch3oh 5.480e+11 0.00 5.000e+03 ! analogy to the reaction ch3ch2ocho+ch3o=ch3ch2oco+ch3oh from reference 12
cjococ*o = ch2ocho+ch2o 1.340e+13 -0.40 2.461e+04 ! analogy to the reaction ch2ch2ocho=ocho+c2h4 from reference 12
cocjoc*o = ch3ocho+hco 4.170e+15 -0.90 1.404e+04 ! analogy to the reaction ch3chocho=ch3cho+cho from reference 12
cococj*o = ch3och2+co2 6.63e+07 -0.07 7884.7 ! analogy to the reaction ch3oco=ch3+co2 from reference 13
plog / 0.0066 6.63e+07 -0.07 7884.7/
plog / 0.0395 2.21e+08 0.00 7835.7/
plog / 0.0921 5.12e+08 0.00 7928.7/
plog / 0.2632 9.56e+08 0.05 7937.9/
plog / 1.0000 1.89e+09 0.13 7974.3/
plog / 10.000 1.06e+10 0.18 8377.5/
cococj*o = ch3och2o+co 9.69e-02 2.4 23745.7 ! analogy to the reaction ch3oco=ch3+co2 from reference 13
plog / 0.0066 9.69e-02 2.40 23745.7/
plog / 0.0395 1.61e-03 3.08 20768.1/
plog / 0.0921 3.41e-01 2.53 22081.7/
plog / 0.2632 2.75e-02 2.93 19724.9/
plog / 1.0000 6.11e-02 2.95 17750.1/
plog / 10.000 1.34e+00 2.76 13286.8/
!
!
! low temperature mech.
!
! class 11 addition of o2 to alkyl
! r. + o2 = roo.
!
dmm2a + o2 = dmm2ao2 1.3e+15 -1.0 0.0
dmm2b + o2 = dmm2bo2 2.8e+15 -1.0 0.0
!
! class 15 ro2 isomerization
! h atom transfers from a carbon to the o radical site
! includes transition state rings of 5, 6, 7, 8 atoms
! roo. = .qooh
!
!
dmm2ao2 = dmm2_ooh1_3 1044.202883 2.326042465 11363.04014 ! analogy to reaction ch3och2och2o2 = ch3ochoch2ooh
dmm2ao2 = dmm2_ooh1_5 255.0593584 2.157137814 9347.80308 ! analogy to reaction ch3och2och2o2 = ch2och2och2ooh
dmm2bo2 = dmm2_ooh3_1 2.175905376 2.922680684 13929.97352 ! analogy to reaction ch3ocho2och3 = ch3ochoohoch2
dmm2bo2 = dmm2_ooh3_5 1044.202883 2.326042465 11363.04014 ! analogy to reaction ch3och2och2o2 = ch3ochoch2ooh
dmm2bo2 = dmm2_ooh3_7 255.0593584 2.157137814 12347.80308 ! analogy to reaction ch3och2och2o2 = ch2och2och2ooh
!
! class 20 bimolecular reaction between alkylperoxy and alkylperoxy radicals
! roo. + roo. = ro. + ro. + o2
!
dmm2ao2 + dmm2ao2 = cocococoj + cocococoj + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
dmm2ao2 + dmm2bo2 = cocococoj + dmm2bo + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
dmm2bo2 + dmm2bo2 = dmm2bo + dmm2bo + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
!
! class 21
! rooh = ro + oh
!
dmm2aooh = cocococoj + oh 4.00e+15 0.00 42900 ! analogy to ch3och3ooh = ch3och2o + oh in rodriguez et al., jpca 2015, 119, 7905 (baulch, 1994)
dmm2booh = dmm2bo + oh 4.00e+15 0.00 42900 ! analogy to ch3och3ooh = ch3och2o + oh in rodriguez et al., jpca 2015, 119, 7905 (baulch, 1994)
!
!
! class 22 decomposition of alkylperoxy radical (ro.)
!
dmm2bo = ch3o + cococ*o 9.72e+15 -1.10 20640 ! analogy to ch3och2o = ch3o + ch2o in rodriguez et al., jpca 2015, 119, 7905 (zhao, 2008)
dmm2bo = ch3ocho + ch3och2o 9.72e+15 -1.10 20640 ! analogy to ch3och2o = ch3o + ch2o in rodriguez et al., jpca 2015, 119, 7905 (zhao, 2008)
!
!
! class 23 decomposition of .qooh to form cyclic ether (qo) and oh
! .qooh = qo + oh
!
!
dmm2_ooh1_3 = c4h8o4_13 + oh 7.92251e+18 -1.802940385 17358.15973 ! analogy to ch3ochoch2ooh = c3h6o3_13 + oh
rev / 0.0 0.00 0.00 /
dmm2_ooh1_5 = c4h8o4_15 + oh 2.1428e+20 -2.479870751 15501.3257 ! analogy to ch2och2och2ooh = c3h6o3_15 + oh
rev / 0.0 0.00 0.00 /
dmm2_ooh3_1 = c4h8o4_13 + oh 1.13847e+13 -0.382866515 19343.15482 ! analogy to ch3ochoohoch2 = c3h6o3_13 + oh
rev / 0.0 0.00 0.00 /
dmm2_ooh3_5 = c4h8o4_35 + oh 7.92251e+18 -1.802940385 17358.15973 ! analogy to ch3ochoch2ooh = c3h6o3_13 + oh
rev / 0.0 0.00 0.00 /
dmm2_ooh3_7 = c4h8o4_15 + oh 2.1428e+20 -2.479870751 17501.3257 ! analogy to ch2och2och2ooh = c3h6o3_15 + oh
rev / 0.0 0.00 0.00 /
!
! class 25 .qooh species produced by an ro2 isomerization with an intermediate ring of six atoms decompose via beta scission
! .qooh = carbonyl + carbonyl + oh
!
!
dmm2_ooh1_3 = cococ*o + ch2o + oh 2.38201e+12 0.608459771 33839.51923 ! analogy to ch3ochoch2ooh = ch3ocho + ch2o + oh
rev / 0.0 0.00 0.00 /
dmm2_ooh3_1 = cococ*o + ch2o + oh 451.0939319 2.869570989 16883.28514 ! analogy to ch3ochoohoch2 = ch3ocho + ch2o + oh
rev / 0.0 0.00 0.00 /
dmm2_ooh3_5 = ch3ocho + ch3ocho + oh 451.0939319 2.869570989 16883.28514 ! analogy to ch3ochoohoch2 = ch3ocho + ch2o + oh
rev / 0.0 0.00 0.00 /
!
! class 26 qooh + o2 = o2qooh
! addition of second o2
!
!
dmm2_ooh1_3 + o2 = dmm2_ooh1_oo3 2.80e+15 -1.0 0.0
dmm2_ooh1_5 + o2 = dmm2_ooh1_oo5 2.80e+15 -1.0 0.0
dmm2_ooh3_1 + o2 = dmm2_ooh3_oo1 1.30e+15 -1.0 0.0
dmm2_ooh3_5 + o2 = dmm2_ooh3_oo5 2.80e+15 -1.0 0.0
dmm2_ooh3_7 + o2 = dmm2_ooh3_oo7 1.30e+15 -1.0 0.0
!
!
! class 27 decomposition of peroxyalkylhydroperoxide to form ketohydroperoxides (ket) plus oh
! .ooqooh = ketohydroperoxide + oh
! (1st number is ketene group; 2nd number is ooh group)
!
!
dmm2_ooh1_oo3 = dmm2_ket13 + oh 2.175905376 2.922680684 13929.97352 ! estimated the same as ch3ocho2och3 = ch3ochoohoch2, different from the rule in alkane mech, where c-h bond is weakened. both rodriguez and curran's mech shows ooqooh=qo+oh is even slower than corresponding ro2=qooh
dmm2_ooh1_oo5 = dmm2_ket15 + oh 255.0593584 2.157137814 9347.80308 ! estimated the same as ch3och2och2o2 = ch2och2och2ooh, different from the rule in alkane mech, where c-h bond is weakened. both rodriguez and curran's mech shows ooqooh=qo+oh is even slower than corresponding ro2=qooh
dmm2_ooh3_oo1 = dmm2_ket31 + oh 1044.202883 2.326042465 11363.04014 ! estimated the same as ch3och2och2o2 = ch3ochoch2ooh, different from the rule in alkane mech, where c-h bond is weakened. both rodriguez and curran's mech shows ooqooh=qo+oh is even slower than corresponding ro2=qooh
dmm2_ooh3_oo5 = dmm2_ket35 + oh 1044.202883 2.326042465 11363.04014 ! estimated the same as ch3och2och2o2 = ch3ochoch2ooh, different from the rule in alkane mech, where c-h bond is weakened. both rodriguez and curran's mech shows ooqooh=qo+oh is even slower than corresponding ro2=qooh
dmm2_ooh3_oo7 = dmm2_ket37 + oh 255.0593584 2.157137814 12347.80308 ! estimated the same as ch3och2och2o2 = ch2och2och2ooh, different from the rule in alkane mech, where c-h bond is weakened. both rodriguez and curran's mech shows ooqooh=qo+oh is even slower than corresponding ro2=qooh
!
! class 28 ketohydroperoxide decomposition
!
dmm2_ket13 = ocho + cococ*o + oh 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
dmm2_ket13 = choocho + ch3och2o + oh 5.000e+15 0.00 4.0000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
dmm2_ket15 = och2ocho + ch3ocho + oh 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
dmm2_ket15 = choococho + ch3o + oh 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
dmm2_ket31 = ch3och2ocoo + ch2o + oh 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
dmm2_ket35 = ch3ocoo + ch3ocho + oh 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
dmm2_ket35 = ch3ocoocho + ch3o + oh 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
dmm2_ket37 = ch3ocooch2o + ch2o + oh 5.000e+15 0.00 4.000e+04 ! analogy to keto decomposition in yasunaga et al. cnf 2011, 158, 1032
rev / 0.0 0.00 0.00 /
!
!
!
! class 29 cyclic ether (qo) reacts with oh and ho2
! qo + oh = h2o + products
! qo + ho2 = h2o2 + products
!
c4h8o4_13 + oh = hco + cococ*o + h2o 3.39e+06 2.07 -521 ! analogy to c2h4o2#4 + oh => h2o + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c4h8o4_13 + oh = ch2o + cococj*o + h2o 3.39e+06 2.07 -521 ! analogy to c2h4o2#4 + oh => h2o + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c4h8o4_35 + oh = ch3oco + ch3ocho + h2o 3.39e+06 2.07 -521 ! analogy to c2h4o2#4 + oh => h2o + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c4h8o4_15 + oh = ch3ocooch2 + ch2o + h2o 3.39e+06 2.07 -521 ! analogy to c2h4o2#4 + oh => h2o + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c4h8o4_15 + oh = ch3ocho + ch2ocho + h2o 3.39e+06 2.07 -521 ! analogy to c2h4o2#4 + oh => h2o + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c4h8o4_15 + oh = cocjoc*o + ch2o + h2o 3.39e+06 2.07 -521 ! analogy to c2h4o2#4 + oh => h2o + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
!
c4h8o4_13 + ho2 = hco + cococ*o + h2o2 1.33e+13 0.00 16500 ! analogy to c2h4o2#4 + ooh => h2o2 + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c4h8o4_13 + ho2 = ch2o + cococj*o + h2o2 1.33e+13 0.00 16500 ! analogy to c2h4o2#4 + ooh => h2o2 + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c4h8o4_35 + ho2 = ch3oco + ch3ocho + h2o2 1.33e+13 0.00 16500 ! analogy to c2h4o2#4 + ooh => h2o2 + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c4h8o4_15 + ho2 = ch3ocooch2 + ch2o + h2o2 1.33e+13 0.00 16500 ! analogy to c2h4o2#4 + ooh => h2o2 + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c4h8o4_15 + ho2 = ch3ocho + ch2ocho + h2o2 1.33e+13 0.00 16500 ! analogy to c2h4o2#4 + ooh => h2o2 + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
c4h8o4_15 + ho2 = cocjoc*o + ch2o + h2o2 1.33e+13 0.00 16500 ! analogy to c2h4o2#4 + ooh => h2o2 + hcho + cho in rodriguez et al., jpca 2015, 119, 7905
rev / 0.0 0.00 0.00 /
!
! class 30 miscellaneous reactions
! simplyfied consumption mechanisms for aldehydes
!
choococho + o2 = choococo + ho2 1.00e+13 0.00 49700 ! analogy to ch3ocho + o2 = ch3oco + ooh in in rodriguez et al., jpca 2015, 119, 7905 (fischer, curran 2000)
choococho + oh = choococo + h2o 1.61e+06 1.87 26300 ! analogy to ch3ocho + oh = ch3oco + h2o in in rodriguez et al., jpca 2015, 119, 7905 (good 2002)
choococho + h = choococo + h2 2.72e+07 1.94 7880 ! analogy to ch3ocho + h = ch3oco + h2 in in rodriguez et al., jpca 2015, 119, 7905 (good 2002)
choococho + o = choococo + oh 2.35e+05 2.50 2230 ! analogy to ch3ocho + o = ch3oco + oh in in rodriguez et al., jpca 2015, 119, 7905 (zhao 2008)
choococho + ho2 = choococo + h2o2 1.22e+12 0.00 17000 ! analogy to ch3ocho + ooh = ch3oco + h2o2 in in rodriguez et al., jpca 2015, 119, 7905 (zhao 2008)
choococho + hco = choococo + ch2o 1.8e+11 0.00 12900 ! analogy to ch3ocho + cho = ch3oco + hcho in in rodriguez et al., jpca 2015, 119, 7905 (tsang 86)
choococho + ch3 = choococo + ch4 65.64 3.32 10000 ! analogy to ch3ocho + ch3 = ch3oco + ch4 in in rodriguez et al., jpca 2015, 119, 7905 (good 2002)
choococho + ch3o = choococo + ch3oh 5.48e11 0.00 5000 ! analogy to ch3ocho + ch3o = ch3oco + ch3oh in in rodriguez et al., jpca 2015, 119, 7905 (zhao 2008)
!
choococo = ch2ocho + co2 8.69133e17 -1.81 13656.72 ! analogy to ch3oco = ch3 + co2 in burke et al., cnf 2015, 162, 315
plog/ 0.05 9.72e12 -1.31 9416.71/
plog/ 1.00 1.25e16 -1.83 11340.77/
plog/ 10.00 1.04e18 -2.10 12826.89/
plog/ 100.00 8.69e17 -1.81 13656.72/
choococo = och2ocho + co 8.69133e17 -1.81 13656.72 ! analogy to ch3oco = ch3o + co in burke et al., cnf 2015, 162, 315
plog/ 0.05 1.03e3 1.29 25400.95/
plog/ 1.00 4.09e5 0.81 21969.12/
plog/ 10.00 9.02e14 -1.72 21767.45/
plog/ 100.00 2.825e22 -3.44 23592.37/
!
ch3och2ocoo = co2 + ch3och2o 1.606e+14 0.087 1.635e+04 ! analogy to coc*ooj = ch3o + co2 in sun et al., cnf 2016, 164, 224
!
ch3ocoocho + o2 = ch3ocooco + ho2 1.00e+13 0.00 49700 ! analogy to ch3ocho + o2 = ch3oco + ooh in in rodriguez et al., jpca 2015, 119, 7905 (fischer, curran 2000)
ch3ocoocho + oh = ch3ocooco + h2o 1.61e+06 1.87 26300 ! analogy to ch3ocho + oh = ch3oco + h2o in in rodriguez et al., jpca 2015, 119, 7905 (good 2002)
ch3ocoocho + h = ch3ocooco + h2 2.72e+07 1.94 7880 ! analogy to ch3ocho + h = ch3oco + h2 in in rodriguez et al., jpca 2015, 119, 7905 (good 2002)
ch3ocoocho + o = ch3ocooco + oh 2.35e+05 2.50 2230 ! analogy to ch3ocho + o = ch3oco + oh in in rodriguez et al., jpca 2015, 119, 7905 (zhao 2008)
ch3ocoocho + ho2 = ch3ocooco + h2o2 1.22e+12 0.00 17000 ! analogy to ch3ocho + ooh = ch3oco + h2o2 in in rodriguez et al., jpca 2015, 119, 7905 (zhao 2008)
ch3ocoocho + hco = ch3ocooco + ch2o 1.8e+11 0.00 12900 ! analogy to ch3ocho + cho = ch3oco + hcho in in rodriguez et al., jpca 2015, 119, 7905 (tsang 86)
ch3ocoocho + ch3 = ch3ocooco + ch4 65.64 3.32 10000 ! analogy to ch3ocho + ch3 = ch3oco + ch4 in in rodriguez et al., jpca 2015, 119, 7905 (good 2002)
ch3ocoocho + ch3o = ch3ocooco + ch3oh 5.48e11 0.00 5000 ! analogy to ch3ocho + ch3o = ch3oco + ch3oh in in rodriguez et al., jpca 2015, 119, 7905 (zhao 2008)
!
ch3ocooco = ch3oco + co2 8.69133e17 -1.81 13656.72 ! analogy to ch3oco = ch3 + co2 in burke et al., cnf 2015, 162, 315
plog/ 0.05 9.72e12 -1.31 9416.71/
plog/ 1.00 1.25e16 -1.83 11340.77/
plog/ 10.00 1.04e18 -2.10 12826.89/
plog/ 100.00 8.69e17 -1.81 13656.72/
ch3ocooco = ch3ocoo + co 8.69133e17 -1.81 13656.72 ! analogy to ch3oco = ch3o + co in burke et al., cnf 2015, 162, 315
plog/ 0.05 1.03e3 1.29 25400.95/
plog/ 1.00 4.09e5 0.81 21969.12/
plog/ 10.00 9.02e14 -1.72 21767.45/
plog/ 100.00 2.825e22 -3.44 23592.37/
!
ch3ocooch2 = ch3oco + ch2o 5.597e+12 0.625 1.514e+04 ! from sun et al., cnf 2016, 164, 224 (i.e. coc*oocj = ch3oco + ch2o)
!
ch3ocooch2o = ch3ocoo + ch2o 2.383e+22 -2.45 2.540e+04 ! analogy to mbmo=ch2o+baoj in dooley et al., cnf 2008, 153, 2
!
!
!-------------------------------------------------------------------------------!
! dmm3
!-------------------------------------------------------------------------------!
!unimolecular decomposition
dmm3(+m) = cocococoj+ch3(+m) 2.33e+19 -0.66 84139.5 ! analogy to the reaction ch3och3=ch3+ch3o from reference 1
low /1.72e+59 -11.40 93295.6/
troe /1.0 1.0e-30 880./
h2/3.0/ h2o/9.0/ ch4/3.0/ co/2.25/ co2/3.0/ c2h6/4.5/ ar/1.0/ ! analogy to the reaction ch3ch2och2ch3=ch3ch2o+ch3ch2 from reference 2
dmm3 = dmm2a+ch3o 1.24e+25 -2.29 85330.
dmm3 = cococoj+ch3och2 1.24e+25 -2.29 85330.
dmm3 = ch3och2och2+ch3och2o 1.24e+25 -2.29 85330.
dmm3(+m) = dmm2+ch2o(+m) 1.0e+14 0.00 65210. ! analogy to the reaction ch3ch2och2ch3=ch3ch2oh+c2h4 from reference 2
low /5.72e+96 -23.0 80813 /
troe /1.17e-3 379 1.58e+7 4730/
!hydrogen abstractions and b-scissions
dmm3+h = dmm3a+h2 3.940e+00 4.13 1.780e+03 ! analogy to the reaction ch3och3+h=ch3och2+h2 from reference 1
dmm3+h = dmm3b+h2 7.400e+12 0.00 3.170e+03 ! analogy to the reaction ch3ch2och2ch3+h=ch3ch2ochch3+h2 from reference 2
dmm3+h = dmm3c+h2 3.700e+12 0.00 3.170e+03 ! analogy to the reaction ch3ch2och2ch3+h=ch3ch2ochch3+h2 from reference 2, with the a factor divided by 2
dmm3+oh = dmm3a+h2o 60.63727063 3.498027299 -2206.416322
dmm3+oh = dmm3b+h2o 37849.65162 2.721735826 -1243.862993
dmm3+oh = dmm3c+h2o 18924.82581 2.721735826 -1243.862993
!!
!
dmm3+o = dmm3a+oh 2.689e+07 2.00 2.632e+03 ! analogy to the reaction ch3ch2och2ch3+o=ch3ch2och2ch2+oh from reference 4
dmm3+o = dmm3b+oh 1.600e+13 0.00 3.038e+03 ! analogy to the reaction ch3ch2och2ch3+o=ch3ch2ochch3+oh from reference 5
dmm3+o = dmm3c+oh 8.000e+12 0.00 3.038e+03 ! analogy to the reaction ch3ch2och2ch3+o=ch3ch2ochch3+oh from reference 5, with the a factor divided by 2
!
dmm3+ch3 = dmm3a+ch4 1.019e+01 3.78 9.688e+03 ! analogy to the reaction ch3och3+ch3=ch3och2+ch4 from reference 6
dmm3+ch3 = dmm3b+ch4 1.000000e+013 0.000000e+000 9.749000e+003 ! analogy to the reaction ch3ch2och2ch3+ch3=ch3ch2ochch3+ch4 from dias_ucl mech
dmm3+ch3 = dmm3c+ch4 5.000000e+012 0.000000e+000 9.749000e+003 ! analogy to the reaction ch3ch2och2ch3+ch3=ch3ch2ochch3+ch4 from dias_ucl mech
!
dmm3+ho2 = dmm3a+h2o2 2.000e+13 0.00 1.650e+04 ! analogy to the reaction ch3och3+ho2=ch3och2+h2o2 from liu_2013/rodriguez_2015
dmm3+ho2 = dmm3b+h2o2 4.000e+13 0.00 1.650e+04 ! analogy to the reaction ch3och3+ho2=ch3och2+h2o2 from liu_2013/rodriguez_2015
dmm3+ho2 = dmm3c+h2o2 2.000e+13 0.00 1.650e+04 ! analogy to the reaction ch3och3+ho2=ch3och2+h2o2 from liu_2013/rodriguez_2015
!
!
dmm3+o2 = dmm3a+ho2 2.000e+13 0.00 4.560e+04 ! analogy to the reaction ch3och2och3+o2=ch3och2och2+ho2 from reference 9
dmm3+o2 = dmm3b+ho2 6.660e+12 0.00 4.354e+04 ! analogy to the reaction ch3och2och3+o2=ch3ochoch3+ho2 from reference 9, with the a factor multiplied by 2
dmm3+o2 = dmm3c+ho2 3.330e+12 0.00 4.354e+04 ! analogy to the reaction ch3och2och3+o2=ch3ochoch3+ho2 from reference 9
!
dmm3+ch3o = dmm3a+ch3oh 6.020e+11 0.00 4.074e+03 ! analogy to the reaction ch3och3+ch3o=ch3och2+ch3oh from reference 8
dmm3+ch3o = dmm3b+ch3oh 1.000e+12 0.00 4.552e+03 ! analogy to the reaction ch3och2ch3+ch3o=ch3ochoch3+ch3oh from reference 9, with the a factor multiplied by 2
dmm3+ch3o = dmm3c+ch3oh 5.000e+11 0.00 4.552e+03 ! analogy to the reaction ch3och2ch3+ch3o=ch3ochoch3+ch3oh
!
!
dmm3+ch3o2 = dmm3a+ch3o2h 1.268e-003 4.640 10556.0 ! analogy to the reaction ch3och3+ch3o2=ch3och2+ch3o2h from burke_2014 mech
dmm3+ch3o2 = dmm3b+ch3o2h 2.536e-003 4.640 10556.0 ! analogy to the reaction ch3och3+ch3o2=ch3och2+ch3o2h from burke_2014 mech x2
dmm3+ch3o2 = dmm3c+ch3o2h 1.268e-003 4.640 10556.0 ! analogy to the reaction ch3och3+ch3o2=ch3och2+ch3o2h from burke_2014 mech
!
dmm3+o2cho = dmm3a+ho2cho 4.425e+004 2.600 13910.0 ! analogy to the reaction ch3och3+o2cho=ch3och2+ho2cho from burke_2014 mech
dmm3+o2cho = dmm3b+ho2cho 8.850e+004 2.600 13910.0 ! analogy to the reaction ch3och3+o2cho=ch3och2+ho2cho from burke_2014 mech x2
dmm3+o2cho = dmm3c+ho2cho 4.425e+004 2.600 13910.0 ! analogy to the reaction ch3och3+o2cho=ch3och2+ho2cho from burke_2014 mech
!
dmm3+ocho = dmm3a+hocho 1.000e+013 0.000 17690.0 ! analogy to the reaction ch3och3+ocho=ch3och2+hocho from burke_2014 mech
dmm3+ocho = dmm3b+hocho 2.000e+013 0.000 17690.0 ! analogy to the reaction ch3och3+ocho=ch3och2+hocho from burke_2014 mech x2
dmm3+ocho = dmm3c+hocho 1.000e+013 0.000 17690.0 ! analogy to the reaction ch3och3+ocho=ch3och2+hocho from burke_2014 mech
!
dmm3a = dmm2a+ch2o 3.23997e+14 -0.217483929 25199.87531
dmm3b = cocococ*o+ch3 82257065.17 1.497833372 13452.5614
dmm3b = ch3och2och2+ch3ocho 2.48337e+11 0.543999934 12805.60042
dmm3c = cococ*o+ch3och2 4.96675e+11 0.543999934 12805.60042
!
cocococoj = ch2o+cococoj 1.570e+21 -2.44 1.684e+04 ! analogy to the reaction ch3ch2ch2ch2o=ch3ch2ch2+ch2o from reference 11
cocococoj = h+cocococ*o 8.890e+10 0.75 2.106e+04 ! analogy to the reaction ch3ch2ch2o=ch3ch2cho+h from reference 11
!secondary mech for cocococ*o
cocococ*o+h = cjocococ*o+h2 1.880e+05 2.80 6.280e+03 ! analogy to the reaction ch3ch2ocho+h=ch2ch2ocho+h2 from reference 12
cocococ*o+h = cocjococ*o+h2 3.250e+05 2.40 4.471e+03 ! analogy to the reaction ch3ch2ocho+h=ch3chocho+h2 from reference 12
cocococ*o+h = cococjoc*o+h2 3.250e+05 2.40 4.471e+03 ! analogy to the reaction ch3ch2ocho+h=ch3chocho+h2 from reference 12
cocococ*o+h = cocococj*o+h2 6.500e+05 2.40 4.471e+03 ! analogy to the reaction ch3ch2ocho+h=ch2chocho+h2 from reference 12
cocococ*o+oh = cjocococ*o+h2o 1.050e+05 1.00 1.586e+03 ! analogy to the reaction ch3ch2ocho+oh=ch2ch2ocho+h2o from reference 12
cocococ*o+oh = cocjococ*o+h2o 1.160e+07 1.60 -3.500e+01 ! analogy to the reaction ch3ch2ocho+oh=ch3chocho+h2o from reference 12
cocococ*o+oh = cococjoc*o+h2o 1.160e+07 1.60 -3.500e+01 ! analogy to the reaction ch3ch2ocho+oh=ch3choco+oh2o from reference 12
cocococ*o+oh = cocococj*o+h2o 2.330e+07 1.60 -3.500e+01 ! analogy to the reaction ch3ch2ocho+oh=ch2ch2oco+h2o from reference 12
cocococ*o+o = cjocococ*o+oh 1.030e+14 0.00 7.850e+03 ! analogy to the reaction ch3ch2ocho+o=ch2ch2ocho+oh from reference 12
cocococ*o+o = cocjococ*o+oh 2.810e+13 0.00 5.200e+03 ! analogy to the reaction ch3ch2ocho+o=ch3chocho+oh from reference 12
cocococ*o+o = cococjoc*o+oh 2.810e+13 0.00 5.200e+03 ! analogy to the reaction ch3ch2ocho+o=ch3chocho+oh from reference 12
cocococ*o+o = cocococj*o+oh 5.510e+05 2.50 2.830e+03 ! analogy to the reaction ch3ch2ocho+o=ch3ch2oco+oh from reference 12
cocococ*o+ch3 = cjocococ*o+ch4 1.290e+12 0.00 1.160e+04 ! analogy to the reaction ch3ch2ocho+ch3=ch2ch2ocho+ch4 from reference 12
cocococ*o+ch3 = cocjococ*o+ch4 3.980e+11 0.00 9.500e+03 ! analogy to the reaction ch3ch2ocho+ch3=ch3chocho+ch4 from reference 12
cocococ*o+ch3 = cococjoc*o+ch4 3.980e+11 0.00 9.500e+03 ! analogy to the reaction ch3ch2ocho+ch3=ch3chocho+ch4 from reference 12
cocococ*o+ch3 = cocococj*o+ch4 1.510e+00 3.50 5.481e+03 ! analogy to the reaction ch3ch2ocho+ch3=ch3ch2oco+ch4 from reference 12
cocococ*o+ho2 = cjocococ*o+h2o2 1.680e+13 0.00 2.043e+04 ! analogy to the reaction ch3ch2ocho+ho2=ch2ch2ocho+h2o2 from reference 12
cocococ*o+ho2 = cocjococ*o+h2o2 5.600e+12 0.00 1.770e+04 ! analogy to the reaction ch3ch2ocho+ho2=ch3chocho+h2o2 from reference 12
cocococ*o+ho2 = cococjoc*o+h2o2 5.600e+12 0.00 1.770e+04 ! analogy to the reaction ch3ch2ocho+ho2=ch3chocho+h2o2 from reference 12
cocococ*o+ho2 = cocococj*o+h2o2 9.640e+03 2.60 1.391e+04 ! analogy to the reaction ch3ch2ocho+ho2=ch3ch2oco+h2o2 from reference 12
cocococ*o+o2 = cjocococ*o+ho2 2.000e+13 0.00 4.750e+04 ! analogy to the reaction ch3ch2ocho+o2=ch2ch2ocho+ho2 from reference 12
cocococ*o+o2 = cocjococ*o+ho2 4.000e+13 0.00 4.750e+04 ! analogy to the reaction ch3ch2ocho+o2=ch3chocho+ho2 from reference 12
cocococ*o+o2 = cococjoc*o+ho2 4.000e+13 0.00 4.750e+04 ! analogy to the reaction ch3ch2ocho+o2=ch3chocho+ho2 from reference 12
cocococ*o+o2 = cocococj*o+ho2 2.000e+13 0.00 4.970e+04 ! analogy to the reaction ch3ch2ocho+o2=ch3ch2oco+ho2 from reference 12
cocococ*o+ch3o = cjocococ*o+ch3oh 3.000e+11 0.00 7.000e+03 ! analogy to the reaction ch3ch2ocho+ch3o=ch2ch2ocho+ch3oh from reference 12
cocococ*o+ch3o = cocjococ*o+ch3oh 3.000e+11 0.00 7.000e+03 ! analogy to the reaction ch3ch2ocho+ch3o=ch3chocho+ch3oh from reference 12
cocococ*o+ch3o = cococjoc*o+ch3oh 3.000e+11 0.00 7.000e+03 ! analogy to the reaction ch3ch2ocho+ch3o=ch3chocho+ch3oh from reference 12
cocococ*o+ch3o = cocococj*o+ch3oh 5.480e+11 0.00 5.000e+03 ! analogy to the reaction ch3ch2ocho+ch3o=ch3chocho+ch3oh from reference 12
cjocococ*o = cjococ*o+ch2o 1.340e+13 -0.40 2.461e+04 ! analogy to the reaction ch2ch2ocho=c2h4+ocho from reference 12
cocjococ*o = ch3ocho+ch2ocho 4.170e+15 -0.90 1.404e+04 ! analogy to the reaction ch3chocho=ch3cho+cho from reference 12
cococjoc*o = cococ*o+hco 4.170e+15 -0.90 1.404e+04 ! analogy to the reaction ch3chocho=ch3cho+cho from reference 12
cocococj*o = ch3och2och2+co2 6.63e+07 -0.07 7884.7 ! analogy to the reaction ch3oco=ch3+co2 from reference 13
plog / 0.0066 6.63e+07 -0.07 7884.7/
plog / 0.0395 2.21e+08 0.00 7835.7/
plog / 0.0921 5.12e+08 0.00 7928.7/
plog / 0.2632 9.56e+08 0.05 7937.9/
plog / 1.0000 1.89e+09 0.13 7974.3/
plog / 10.000 1.06e+10 0.18 8377.5/
cocococj*o = cococoj+co 9.69e-02 2.40 23745.7 ! analogy to the reaction ch3oco=ch3+co2 from reference 13
plog / 0.0066 9.69e-02 2.40 23745.7/
plog / 0.0395 1.61e-03 3.08 20768.1/
plog / 0.0921 3.41e-01 2.53 22081.7/
plog / 0.2632 2.75e-02 2.93 19724.9/
plog / 1.0000 6.11e-02 2.95 17750.1/
plog / 10.000 1.34e+00 2.76 13286.8/
!
!
!
! low temperature mech.
!
! class 11 addition of o2 to alkyl
! r. + o2 = roo.
!
!
dmm3a + o2 = dmm3ao2 1.3e+15 -1.0 0.0
dmm3b + o2 = dmm3bo2 2.8e+15 -1.0 0.0
dmm3c + o2 = dmm3co2 2.8e+15 -1.0 0.0
!
! class 15 ro2 isomerization
! h atom transfers from a carbon to the o radical site
! includes transition state rings of 5, 6, 7, 8 atoms
! roo. = .qooh
!
!
dmm3ao2 = dmm3_ooh1_3 1044.202883 2.326042465 11363.04014 ! analogy to reaction ch3och2och2o2 = ch3ochoch2ooh
dmm3ao2 = dmm3_ooh1_5 255.0593584 2.157137814 9347.80308 ! analogy to reaction ch3och2och2o2 = ch2och2och2ooh x10
dmm3bo2 = dmm3_ooh3_1 2.175905376 2.922680684 13929.97352 ! analogy to reaction ch3ocho2och3 = ch3ochoohoch2
dmm3bo2 = dmm3_ooh3_5 1044.202883 2.326042465 11363.04014 ! analogy to reaction ch3och2och2o2 = ch3ochoch2ooh
dmm3bo2 = dmm3_ooh3_7 255.0593584 2.157137814 9347.80308 ! analogy to reaction ch3och2och2o2 = ch2och2och2ooh
dmm3co2 = dmm3_ooh5_1 510.1187168 2.157137814 12347.80308 ! analogy to reaction ch3och2och2o2 = ch2och2och2ooh x2 for double sites
dmm3co2 = dmm3_ooh5_3 2088.405766 2.326042465 11363.04014 ! analogy to reaction ch3och2och2o2 = ch3ochoch2ooh x2 for double sites
!
! class 20 bimolecular reaction between alkylperoxy and alkylperoxy radicals
! roo. + roo. = ro. + ro. + o2
!
dmm3ao2 + dmm3ao2 = cococococoj + cococococoj + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
dmm3ao2 + dmm3bo2 = cococococoj + dmm3bo + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
dmm3ao2 + dmm3co2 = cococococoj + dmm3co + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
dmm3bo2 + dmm3bo2 = dmm3bo + dmm3bo + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
dmm3bo2 + dmm3co2 = dmm3bo + dmm3co + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
dmm3co2 + dmm3co2 = dmm3co + dmm3co + o2 1.307e+14 -1.067 -366.3 ! analogy to ch3och2o2+ch3och2o2=>o2+ch3och2o+ch3och2o in burke et al., cnf 2015, 162, 315
rev / 0.0 0.00 0.00 /
!
! class 21
! rooh = ro + oh
!
dmm3aooh = cococococoj + oh 4.00e+15 0.00 42900 ! analogy to ch3och3ooh = ch3och2o + oh in rodriguez et al., jpca 2015, 119, 7905 (baulch, 1994)
dmm3booh = dmm3bo + oh 4.00e+15 0.00 42900 ! analogy to ch3och3ooh = ch3och2o + oh in rodriguez et al., jpca 2015, 119, 7905 (baulch, 1994)
dmm3cooh = dmm3co + oh 4.00e+15 0.00 42900 ! analogy to ch3och3ooh = ch3och2o + oh in rodriguez et al., jpca 2015, 119, 7905 (baulch, 1994)
!
!
! class 22 decomposition of alkylperoxy radical (ro.)
!
cococococoj = ch2o + cocococoj 9.72e+15 -1.10 20640 ! analogy to ch3och2o = ch3o + ch2o in rodriguez et al., jpca 2015, 119, 7905 (zhao, 2008)
dmm3bo = ch3ocho + cococoj 9.72e+15 -1.10 20640 ! analogy to ch3och2o = ch3o + ch2o in rodriguez et al., jpca 2015, 119, 7905 (zhao, 2008)
dmm3bo = ch3o + cocococ*o 9.72e+15 -1.10 20640 ! analogy to ch3och2o = ch3o + ch2o in rodriguez et al., jpca 2015, 119, 7905 (zhao, 2008)
dmm3co = cococ*o + ch3och2o 1.944e+16 -1.10 20640 ! analogy to ch3och2o = ch3o + ch2o in rodriguez et al., jpca 2015, 119, 7905 (zhao, 2008) x2 for double sites
!
!
! class 23 decomposition of .qooh to form cyclic ether (qo) and oh
! .qooh = qo + oh
!
!
dmm3_ooh1_3 = c5h10o5_13 + oh 7.92251e+18 -1.802940385 17358.15973 ! analogy to ch3ochoch2ooh = c3h6o3_13 + oh
rev / 0.0 0.00 0.00 /
dmm3_ooh1_5 = c5h10o5_15 + oh 2.1428e+20 -2.479870751 15501.3257 ! analogy to ch2och2och2ooh = c3h6o3_15 + oh
rev / 0.0 0.00 0.00 /
dmm3_ooh3_1 = c5h10o5_13 + oh 1.13847e+13 -0.382866515 19343.15482 ! analogy to ch3ochoohoch2 = c3h6o3_13 + oh
rev / 0.0 0.00 0.00 /
dmm3_ooh3_5 = c5h10o5_35 + oh 7.92251e+18 -1.802940385 17358.15973 ! analogy to ch3ochoch2ooh = c3h6o3_13 + oh
rev / 0.0 0.00 0.00 /
dmm3_ooh3_7 = c5h10o5_37 + oh 2.1428e+20 -2.479870751 15501.3257 ! analogy to ch2och2och2ooh = c3h6o3_15 + oh
rev / 0.0 0.00 0.00 /
dmm3_ooh5_1 = c5h10o5_15 + oh 2.1428e+20 -2.479870751 17501.3257 ! analogy to ch2och2och2ooh = c3h6o3_15 + oh
rev / 0.0 0.00 0.00 /
dmm3_ooh5_3 = c5h10o5_35 + oh 7.92251e+18 -1.802940385 17358.15973 ! analogy to ch3ochoch2ooh = c3h6o3_13 + oh
rev / 0.0 0.00 0.00 /
!
! class 25 .qooh species produced by an ro2 isomerization with an intermediate ring of six atoms decompose via beta scission
! .qooh = carbonyl + carbonyl + oh
!
!
dmm3_ooh1_3 = cocococ*o + ch2o + oh 2.38201e+12 0.608459771 33839.51923 ! analogy to ch3ochoch2ooh = ch3ocho + ch2o + oh
rev / 0.0 0.00 0.00 /
dmm3_ooh3_1 = cocococ*o + ch2o + oh 451.0939319 2.869570989 16883.28514 ! analogy to ch3ochoohoch2 = ch3ocho + ch2o + oh
rev / 0.0 0.00 0.00 /
dmm3_ooh3_5 = cococ*o + ch3ocho + oh 451.0939319 2.869570989 16883.28514 ! analogy to ch3ochoohoch2 = ch3ocho + ch2o + oh
rev / 0.0 0.00 0.00 /
dmm3_ooh5_3 = cococ*o + ch3ocho + oh 451.0939319 2.869570989 16883.28514 ! analogy to ch3ochoohoch2 = ch3ocho + ch2o + oh
rev / 0.0 0.00 0.00 /
!
! class 26 qooh + o2 = o2qooh
! addition of second o2
!
!
dmm3_ooh1_3 + o2 = dmm3_ooh1_oo3 2.80e+15 -1.0 0.0
dmm3_ooh1_5 + o2 = dmm3_ooh1_oo5 2.80e+15 -1.0 0.0
dmm3_ooh3_1 + o2 = dmm3_ooh3_oo1 1.30e+15 -1.0 0.0
dmm3_ooh3_5 + o2 = dmm3_ooh3_oo5 2.80e+15 -1.0 0.0
dmm3_ooh3_7 + o2 = dmm3_ooh3_oo7 2.80e+15 -1.0 0.0
dmm3_ooh5_1 + o2 = dmm3_ooh5_oo1 1.30e+15 -1.0 0.0
dmm3_ooh5_3 + o2 = dmm3_ooh5_oo3 2.80e+15 -1.0 0.0
!