##############################################################
#
# DME mechanism
# Developed by N. Zettervall
# FOI, Sweden, 2019-07-01
# Zettervall, N., Fureby, C., & Nilsson, E. J.
# (2021). Reduced Chemical Kinetic Reaction
# Mechanism for Dimethyl Ether-Air Combustion.
# Fuels, 2(3), 323-344.
#
##############################################################

units(length = “cm”, time = “s”, quantity = “mol”, act_energy = “cal/mol”)

ideal_gas(name = “gas”,
elements = ” H O C N “,
species = “”” CH3OCH3 CH3OCH2 CH3OCH2O2 CH3OCH2O2H CH3O2 CH3O2H CH3CHO CH3CO CH3OCH2O CH3OH HO2CH2OCHO CH2OCH2O2H

CH4 CH3 CH2 CH CH3O CH2O HCO CO CO2
O2 N2 H2O H O OH H2 HO2 H2O2″””,
reactions = “all”,
transport = “Mix”,
initial_state = state(temperature = 300.0,
pressure = OneAtm) )

#######################################################################################

#Data for CH3OCH3 taken from Armaco mech. since that data hade transport data for that species which was not in the trans.dat file
species(name=u’CH3OCH3′,
atoms=’H:6 C:2 O:1′,
thermo=(NASA([300.00, 1367.00],
[ 2.41860337E+00, 1.87279640E-02, -1.40894592E-06,
-4.28367822E-09, 1.36818123E-12, -2.36771735E+04,
1.28877967E+01]),
NASA([1367.00, 5000.00],
[ 7.36358679E+00, 1.38910153E-02, -4.74083257E-06,
7.34874498E-10, -4.25867578E-14, -2.61148074E+04,
-1.61332876E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=4.037,
well_depth=395.0,
dipole=1.3,
rot_relax=1.0),
note=u’1/20/11′)

#Data for CH3OCH2 taken from Armaco mech. since this data was not present in GOOS BURCAT
species(name=u’CH3OCH2′,
atoms=’H:5 C:2 O:1′,
thermo=(NASA([300.00, 1389.00],
[ 2.19172957E+00, 1.90390966E-02, -6.81450700E-06,
8.63577609E-11, 3.23902492E-13, -1.38948253E+03,
1.62440756E+01]),
NASA([1389.00, 5000.00],
[ 6.73134670E+00, 1.18022530E-02, -4.00104434E-06,
6.17227325E-10, -3.56435023E-14, -3.34933412E+03,
-9.40782513E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=4.037,
well_depth=395.0,
dipole=1.3,
rot_relax=1.0),
note=u’1/20/11′)

species(name=’O’,
atoms=’O:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.16826710E+00, -3.27931884E-03, 6.64306396E-06,
-6.12806624E-09, 2.11265971E-12, 2.91222592E+04,
2.05193346E+00]),
NASA([1000.00, 6000.00],
[ 2.54363697E+00, -2.73162486E-05, -4.19029520E-09,
4.95481845E-12, -4.79553694E-16, 2.92260120E+04,
4.92229457E+00])),
transport=gas_transport(geom=’atom’,
diam=2.75,
well_depth=80.0),
note=’L1/90′)

species(name=’H’,
atoms=’H:1′,
thermo=(NASA([200.00, 1000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, 2.54736600E+04,
-4.46682850E-01]),
NASA([1000.00, 6000.00],
[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
0.00000000E+00, 0.00000000E+00, 2.54736600E+04,
-4.46682850E-01])),
transport=gas_transport(geom=’atom’,
diam=2.05,
well_depth=145.0),
note=’L6/94′)

species(name=’OH’,
atoms=’H:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.99198424E+00, -2.40106655E-03, 4.61664033E-06,
-3.87916306E-09, 1.36319502E-12, 3.36889836E+03,
-1.03998477E-01]),
NASA([1000.00, 6000.00],
[ 2.83853033E+00, 1.10741289E-03, -2.94000209E-07,
4.20698729E-11, -2.42289890E-15, 3.69780808E+03,
5.84494652E+00])),
transport=gas_transport(geom=’linear’,
diam=2.75,
well_depth=80.0),
note=’HYDROXYLRADIIU3/03′)

species(name=’H2′,
atoms=’H:2′,
thermo=(NASA([200.00, 1000.00],
[ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05,
2.01572094E-08, -7.37611761E-12, -9.17935173E+02,
6.83010238E-01]),
NASA([1000.00, 6000.00],
[ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07,
1.54100414E-11, -6.88804800E-16, -8.13065581E+02,
-1.02432865E+00])),
transport=gas_transport(geom=’linear’,
diam=2.92,
well_depth=38.0,
polar=0.79,
rot_relax=280.0),
note=’REFELEMENTtpis78′)

species(name=’H2O’,
atoms=’H:2 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.19863520E+00, -2.03640170E-03, 6.52034160E-06,
-5.48792690E-09, 1.77196800E-12, -3.02937260E+04,
-8.49009010E-01]),
NASA([1000.00, 6000.00],
[ 2.67703890E+00, 2.97318160E-03, -7.73768890E-07,
9.44335140E-11, -4.26899910E-15, -2.98858940E+04,
6.88255000E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=2.605,
well_depth=572.4,
dipole=1.844,
rot_relax=4.0),
note=’L5/89′)

species(name=’HO2′,
atoms=’H:1 O:2′,
thermo=(NASA([200.00, 1000.00],
[ 4.30179807E+00, -4.74912097E-03, 2.11582905E-05,
-2.42763914E-08, 9.29225225E-12, 2.64018485E+02,
3.71666220E+00]),
NASA([1000.00, 5000.00],
[ 4.17228741E+00, 1.88117627E-03, -3.46277286E-07,
1.94657549E-11, 1.76256905E-16, 3.10206839E+01,
2.95767672E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.458,
well_depth=107.4,
rot_relax=1.0),
note=’T1/09′)

species(name=’H2O2′,
atoms=’H:2 O:2′,
thermo=(NASA([200.00, 1000.00],
[ 4.31515149E+00, -8.47390622E-04, 1.76404323E-05,
-2.26762944E-08, 9.08950158E-12, -1.77067437E+04,
3.27373319E+00]),
NASA([1000.00, 6000.00],
[ 4.57977305E+00, 4.05326003E-03, -1.29844730E-06,
1.98211400E-10, -1.13968792E-14, -1.80071775E+04,
6.64970694E-01])),
transport=gas_transport(geom=’nonlinear’,
diam=3.458,
well_depth=107.4,
rot_relax=3.8),
note=’T8/03′)

species(name=’N2′,
atoms=’N:2′,
thermo=(NASA([200.00, 1000.00],
[ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07,
2.43530612E-09, -1.40881235E-12, -1.04697628E+03,
2.96747038E+00]),
NASA([1000.00, 6000.00],
[ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07,
7.86010195E-11, -4.60755204E-15, -9.23948688E+02,
5.87188762E+00])),
transport=gas_transport(geom=’linear’,
diam=3.621,
well_depth=97.53,
polar=1.76,
rot_relax=4.0),
note=’REFELEMENTG8/02′)

species(name=’O2′,
atoms=’O:2′,
thermo=(NASA([200.00, 1000.00],
[ 3.78245636E+00, -2.99673416E-03, 9.84730201E-06,
-9.68129509E-09, 3.24372837E-12, -1.06394356E+03,
3.65767573E+00]),
NASA([1000.00, 6000.00],
[ 3.66096065E+00, 6.56365811E-04, -1.41149627E-07,
2.05797935E-11, -1.29913436E-15, -1.21597718E+03,
3.41536279E+00])),
transport=gas_transport(geom=’linear’,
diam=3.458,
well_depth=107.4,
polar=1.6,
rot_relax=3.8),
note=’REFELEMENTRUS89′)

species(name=’CH4′,
atoms=’H:4 C:1′,
thermo=(NASA([200.00, 1000.00],
[ 5.14825732E+00, -1.37002410E-02, 4.93749414E-05,
-4.91952339E-08, 1.70097299E-11, -1.02453222E+04,
-4.63322726E+00]),
NASA([1000.00, 6000.00],
[ 1.91178600E+00, 9.60267960E-03, -3.38387841E-06,
5.38797240E-10, -3.19306807E-14, -1.00992136E+04,
8.48241861E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.746,
well_depth=141.4,
polar=2.6,
rot_relax=13.0),
note=’RRHOg8/99′)

species(name=’CH3′,
atoms=’H:3 C:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.65717970E+00, 2.12659790E-03, 5.45838830E-06,
-6.61810030E-09, 2.46570740E-12, 1.64227160E+04,
1.67353540E+00]),
NASA([1000.00, 6000.00],
[ 2.97812060E+00, 5.79785200E-03, -1.97558000E-06,
3.07297900E-10, -1.79174160E-14, 1.65095130E+04,
4.72247990E+00])),
transport=gas_transport(geom=’linear’,
diam=3.8,
well_depth=144.0),
note=’IU0702′)

species(name=’CH2′,
atoms=’H:2 C:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.19331325E+00, -2.33105184E-03, 8.15676451E-06,
-6.62985981E-09, 1.93233199E-12, 5.03662246E+04,
-7.46734310E-01]),
NASA([1000.00, 6000.00],
[ 3.13501686E+00, 2.89593926E-03, -8.16668090E-07,
1.13572697E-10, -6.36262835E-15, 5.05040504E+04,
4.06030621E+00])),
transport=gas_transport(geom=’linear’,
diam=3.8,
well_depth=144.0),
note=’SINGLETIU3/03′)

species(name=’CH’,
atoms=’H:1 C:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.48975830E+00, 3.24321600E-04, -1.68997510E-06,
3.16284200E-09, -1.40618030E-12, 7.06607550E+04,
2.08428410E+00]),
NASA([1000.00, 6000.00],
[ 2.52093690E+00, 1.76536390E-03, -4.61476600E-07,
5.92896750E-11, -3.34745010E-15, 7.09948780E+04,
7.40518290E+00])),
transport=gas_transport(geom=’linear’,
diam=2.75,
well_depth=80.0),
note=’IU3/03′)

species(name=’CH3O’,
atoms=’H:3 C:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.71180502E+00, -2.80463306E-03, 3.76550971E-05,
-4.73072089E-08, 1.86588420E-11, 1.30772484E+03,
6.57240864E+00]),
NASA([1000.00, 6000.00],
[ 4.75779238E+00, 7.44142474E-03, -2.69705176E-06,
4.38090504E-10, -2.63537098E-14, 3.90139164E+02,
-1.96680028E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.69,
well_depth=417.0,
dipole=1.7,
rot_relax=2.0),
note=’METHOXYRADIU1/03′)

species(name=’CH2O’,
atoms=’H:2 C:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.79372312E+00, -9.90833322E-03, 3.73219990E-05,
-3.79285237E-08, 1.31772641E-11, -1.43227879E+04,
6.02798058E-01]),
NASA([1000.00, 6000.00],
[ 3.16952665E+00, 6.19320560E-03, -2.25056366E-06,
3.65975660E-10, -2.20149458E-14, -1.44922756E+04,
6.04207898E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.59,
well_depth=498.0,
rot_relax=2.0),
note=’Formaldehydeg8/88′)

species(name=’HCO’,
atoms=’H:1 C:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.23754610E+00, -3.32075257E-03, 1.40030264E-05,
-1.34239995E-08, 4.37416208E-12, 3.87241185E+03,
3.30834869E+00]),
NASA([1000.00, 6000.00],
[ 3.92001542E+00, 2.52279324E-03, -6.71004164E-07,
1.05615948E-10, -7.43798261E-15, 3.65342928E+03,
3.58077056E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.59,
well_depth=498.0),
note=’T5/03′)

species(name=’CO’,
atoms=’C:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.57953350E+00, -6.10353690E-04, 1.01681430E-06,
9.07005860E-10, -9.04424490E-13, -1.43440860E+04,
3.50840930E+00]),
NASA([1000.00, 6000.00],
[ 3.04848590E+00, 1.35172810E-03, -4.85794050E-07,
7.88536440E-11, -4.69807460E-15, -1.42661170E+04,
6.01709770E+00])),
transport=gas_transport(geom=’linear’,
diam=3.65,
well_depth=98.1,
polar=1.95,
rot_relax=1.8),
note=’RUS79′)

species(name=’CO2′,
atoms=’C:1 O:2′,
thermo=(NASA([200.00, 1000.00],
[ 2.35681300E+00, 8.98412990E-03, -7.12206320E-06,
2.45730080E-09, -1.42885480E-13, -4.83719710E+04,
9.90090350E+00]),
NASA([1000.00, 6000.00],
[ 4.63651110E+00, 2.74145690E-03, -9.95897590E-07,
1.60386660E-10, -9.16198570E-15, -4.90249040E+04,
-1.93489550E+00])),
transport=gas_transport(geom=’linear’,
diam=3.763,
well_depth=244.0,
polar=2.65,
rot_relax=2.1),
note=’L7/88′)

#Added data, 20180928. Data from Aramco
species(name=u’CH3OCH2O2′,
atoms=’H:5 C:2 O:3′,
thermo=(NASA([300.00, 1399.00],
[ 1.72101041E+00, 3.78155492E-02, -2.89668870E-05,
1.16796117E-08, -1.93234479E-12, -2.05308597E+04,
2.19296296E+01]),
NASA([1399.00, 5000.00],
[ 1.22024149E+01, 1.19225104E-02, -4.06624713E-06,
6.30079576E-10, -3.65065312E-14, -2.40327175E+04,
-3.38665462E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=4.037,
well_depth=395.0,
dipole=1.3,
rot_relax=1.0),
note=u’1/20/11′)

#20181003
species(name=u’CH3CHO’,
atoms=’H:4 C:2 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.72945950E+00, -3.19328580E-03, 4.75349210E-05,
-5.74586110E-08, 2.19311120E-11, -2.15728780E+04,
4.10301590E+00]),
NASA([1000.00, 6000.00],
[ 5.40411080E+00, 1.17230590E-02, -4.22631370E-06,
6.83724510E-10, -4.09848630E-14, -2.25931220E+04,
-3.48079170E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.97,
well_depth=436.0,
rot_relax=2.0),
note=u’L8/88′)

#20181003
species(name=u’CH3CO’,
atoms=’H:3 C:2 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.03587050E+00, 8.77294870E-04, 3.07100100E-05,
-3.92475650E-08, 1.52968690E-11, -2.68207380E+03,
7.86176820E+00]),
NASA([1000.00, 6000.00],
[ 5.31371650E+00, 9.17377930E-03, -3.32203860E-06,
5.39474560E-10, -3.24523680E-14, -3.64504140E+03,
-1.67575580E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.97,
well_depth=436.0,
rot_relax=2.0),
note=u’IU2/03′)

#20181003
species(name=u’CH3OCH2O2H’,
atoms=’H:6 C:2 O:3′,
thermo=(NASA([300.00, 1402.00],
[ 7.37369081E-01, 4.67410003E-02, -3.73051936E-05,
1.50735309E-08, -2.43781978E-12, -3.73260287E+04,
2.57932851E+01]),
NASA([1402.00, 5000.00],
[ 1.46617126E+01, 1.20544674E-02, -4.13604704E-06,
6.43721637E-10, -3.74188832E-14, -4.18896186E+04,
-4.81293252E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=4.037,
well_depth=395.0,
dipole=1.3,
rot_relax=1.0),
note=u’1/20/11′)

#20181004
#species(name=u’CH3OCH2O2′,
# atoms=’H:5 C:2 O:3′,
# thermo=(NASA([300.00, 1399.00],
# [ 1.72101041E+00, 3.78155492E-02, -2.89668870E-05,
# 1.16796117E-08, -1.93234479E-12, -2.05308597E+04,
# 2.19296296E+01]),
# NASA([1399.00, 5000.00],
# [ 1.22024149E+01, 1.19225104E-02, -4.06624713E-06,
# 6.30079576E-10, -3.65065312E-14, -2.40327175E+04,
# -3.38665462E+01])),
# transport=gas_transport(geom=’nonlinear’,
# diam=4.037,
# well_depth=395.0,
# dipole=1.3,
# rot_relax=1.0),
# note=u’1/20/11′)

#20181004
species(name=u’CH3OCH2O’,
atoms=’H:5 C:2 O:2′,
thermo=(NASA([300.00, 2012.00],
[ 3.25889339E+00, 2.22146359E-02, -7.78556340E-06,
-2.41484158E-10, 4.51914496E-13, -1.92377212E+04,
1.23680069E+01]),
NASA([2012.00, 5000.00],
[ 8.60261845E+00, 1.35772195E-02, -4.84661602E-06,
7.77766193E-10, -4.62633624E-14, -2.13762444E+04,
-1.75775023E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=4.037,
well_depth=395.0,
dipole=1.3,
rot_relax=1.0),
note=u’2/9/96THERM’)

#20181004
species(name=u’CH3OH’,
atoms=’H:4 C:1 O:1′,
thermo=(NASA([200.00, 1000.00],
[ 5.65851051E+00, -1.62983419E-02, 6.91938156E-05,
-7.58372926E-08, 2.80427550E-11, -2.56119736E+04,
-8.97330508E-01]),
NASA([1000.00, 6000.00],
[ 3.52726795E+00, 1.03178783E-02, -3.62892944E-06,
5.77448016E-10, -3.42182632E-14, -2.60028834E+04,
5.16758693E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.626,
well_depth=481.8,
rot_relax=1.0),
note=u’T06/02′)

##Added data, 20181003. Data from LLNL
species(name=u’CH3O2′,
atoms=’H:3 C:1 O:2′,
thermo=(NASA([300.00, 1385.00],
[ 4.26146906E+00, 1.00873599E-02, -3.21506184E-06,
2.09409267E-10, 4.18339103E-14, -6.84394259E+02,
5.16330320E+00]),
NASA([1385.00, 5000.00],
[ 5.95787891E+00, 7.90728626E-03, -2.68246234E-06,
4.13891337E-10, -2.39007330E-14, -1.53574838E+03,
-4.71963886E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.626,
well_depth=481.8,
dipole=1.7,
rot_relax=1.0),
note=u’7/13/98therm’)

species(name=u’CH3O2H’,
atoms=’H:4 C:1 O:2′,
thermo=(NASA([300.00, 1390.00],
[ 3.23442817E+00, 1.90129767E-02, -1.13386287E-05,
3.40306653E-09, -4.11830222E-13, -1.77197926E+04,
9.25623949E+00]),
NASA([1390.00, 5000.00],
[ 8.43117091E+00, 8.06817909E-03, -2.77094921E-06,
4.31332243E-10, -2.50692146E-14, -1.96678771E+04,
-1.91170629E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=3.626,
well_depth=481.8,
dipole=1.7,
rot_relax=1.0),
note=u’7/13/98therm’)

#from Khare
species(name=u’CH2OCH2O2H’,
atoms=’H:5 C:2 O:3′,
thermo=(NASA([300.00, 1393.00],
[ 2.52895507E+00, 4.24128290E-02, -3.73406386E-05,
1.66639333E-08, -2.96443312E-12, -1.44293306E+04,
1.76899251E+01]),
NASA([1393.00, 5000.00],
[ 1.51191783E+01, 9.23718883E-03, -3.19127505E-06,
4.99114678E-10, -2.91162488E-14, -1.84114867E+04,
-4.85706618E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=4.624,
well_depth=329.4,
rot_relax=1.0),
note=u’7/20/98THERM’)

#From Khare
species(name=u’HO2CH2OCHO’,
atoms=’H:4 C:2 O:4′,
thermo=(NASA([300.00, 1387.00],
[ 3.47935703E+00, 4.02952392E-02, -3.30109296E-05,
1.34360117E-08, -2.18601580E-12, -5.80629934E+04,
1.52521392E+01]),
NASA([1387.00, 5000.00],
[ 1.64584298E+01, 8.52683511E-03, -3.04113500E-06,
4.85596908E-10, -2.87316334E-14, -6.23959608E+04,
-5.38924139E+01])),
transport=gas_transport(geom=’nonlinear’,
diam=4.624,
well_depth=329.4,
rot_relax=1.0),
note=u’8/31/99THERM’)

##########################################################################################

falloff_reaction(‘CH3OCH3 (+ M) => CH3 + CH3O (+ M)’,
kf=[4.380000e+21, -1.57, 83890.0],
kf0=[7.520000e+15, 0.0, 42790.0],
falloff=Troe(A=0.454, T3=1e-30, T1=2510.0))
reaction(‘CH3OCH3 + OH => CH3OCH2 + H2O’, [6.324000e+06, 2.0, -651.7])
reaction(‘CH3OCH3 + H => CH3OCH2 + H2’, [7.721000e+06, 2.09, 3384.0])
reaction(‘CH3OCH3 + O => CH3OCH2 + OH’, [7.750000e+08, 1.36, 2250.0])
reaction(‘CH3OCH3 + CH3O2 => CH3OCH2 + CH3O2H’, [1.680000e+13, 0.0, 13690.0])
reaction(‘CH3OCH2 + CH3O2H => CH3OCH3 + CH3O2’, [2.287000e+14, -0.8, 7270.0])
reaction(‘CH3OCH3 + CH3CO => CH3OCH2 + CH3CHO’, [7.746000e+11, 0.28, 16980.0])
reaction(‘CH3OCH3 + CH3O => CH3OCH2 + CH3OH’, [6.020000e+11, 0.0, 4074.0])
reaction(‘CH3OCH3 + O2 => CH3OCH2 + HO2’, [4.100000e+13, 0.0, 44910.0])
reaction(‘CH3OCH2 => CH2O + CH3’, [1.600000e+13, 0.0, 25500.0])
reaction(‘CH3OCH2 + O2 => CH3OCH2O2’, [2.000000e+12, 0.0, 0.0])
reaction(‘CH3OCH2O2 + CH3OCH2O2 => O2 + CH3OCH2O + CH3OCH2O’, [1.547000e+23, -4.5, 0.0])
reaction(‘CH3OCH2O2 => CH3OCH2 + O2’, [4.439000e+19, -1.59, 36240.0])
reaction(‘CH3OCH2O2 + CH3CHO => CH3OCH2O2H + CH3CO’, [2.800000e+12, 0.0, 13600.0])
reaction(‘CH3OCH2O + OH => CH3OCH2O2H’, [2.000000e+13, 0.0, 0.0])
reaction(‘CH3OCH2O => CH3O + CH2O’, [5.180000e+12, -0.13, 19370.0])
reaction(‘CH3OCH2O2H => CH3OCH2O + OH’, [4.384000e+21, -1.94, 41700.0])
reaction(‘CH3OCH2O2 => CH2OCH2O2H’, [2.200000e+09, 0.0, 10846.08])
reaction(‘CH2OCH2O2H => CH3OCH2O2 ‘, [2.200000e+09, 0.0, 500])
reaction(‘CH2OCH2O2H => 2 CH2O + OH’, [1.500000e+13, 0.0, 30500.0])
reaction(‘CH2OCH2O2H + O2 => HO2CH2OCHO + OH’, [2.860000e+16, -1.48, 1873.09])
reaction(‘HO2CH2OCHO => CH2O + CO2 + OH + H’, [2.500000e+16, 0.0, 43000.0])
reaction(‘HO2CH2OCHO => CH2O + CO + 2 OH’, [2.500000e+16, 0.0, 38000.0])
three_body_reaction(‘CH3 + O2 + M => CH3O2 + M’, [2.40000E+13, 0, 28812])
reaction(‘CH3O2 + CH3O2 => O2 + CH3O + CH3O’, [1.400000e+16, -1.61, 1860.0])
reaction(‘CH3OCH2O2 + CH3OCH3 => CH3OCH2O2H + CH3CO + H2’, [2.800000e+12, 0.0, 10600.0])
falloff_reaction(‘CH3OH (+ M) => CH3 + OH (+ M)’,
kf=[1.900000e+16, 0.0, 91730.0],
kf0=[2.950000e+44, -7.35, 95460.0],
efficiencies=’H2:2.0 H2O:16.0 CO2:3.0 CO:2.0′,
falloff=Troe(A=0.414, T3=279.0, T1=5459.0))

############################ H/C/O #############################

reaction( “H + O2 => OH + O”, [1.5E+14, 0, 16800])
reaction( “OH + O => H + O2”, [1.20E+13, 0, 690])
reaction( “O + H2 => OH + H”, [1.80000E+10, 1, 8826])
reaction( “OH + H => O + H2”, [8.00000E+09, 1, 6760])
reaction( “H2 + OH => H2O + H”, [1.17000E+09, 1.3, 3626])
reaction( “H2O + H => H2 + OH”, [6.0E+09, 1.3, 18588])
reaction( “OH + OH => O + H2O”, [6.00000E+08, 1.3, 0])
reaction( “O + H2O => OH + OH”, [4.0E+09, 1.3, 17029])
three_body_reaction( “H + O2 + M => HO2 + M”, [2.2E+18, -0.8, 0],
efficiencies = ” CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 “)
reaction( “H + HO2 => OH + OH”, [1.50000E+14, 0, 1004])
reaction( “H + HO2 => H2 + O2”, [2.50000E+13, 0, 700])
reaction( “OH + HO2 => H2O + O2”, [2.00000E+13, 0, 1000])
reaction( “CO + OH => CO2 + H”, [1.51000E+07, 1.3, -758])
reaction( “CO2 + H => CO + OH”, [1.57000E+09, 1.3, 20400])
falloff_reaction( “CH4 (+ M) => CH3 + H (+ M)”,
kf = [6.30000E+14, 0, 104000],
kf0 = [1.00000E+17, 0, 86000],
efficiencies = ” CH3OCH3:3 CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 “)
falloff_reaction( “CH3 + H (+ M) => CH4 (+ M)”,
kf = [5.20000E+12, 0, -1310],
kf0 = [8.25000E+14, 0, -19310],
efficiencies = ” CH3OCH3:3 CH4:6.5 CO:0.75 CO2:1.5 H2:1 H2O:6.5 N2:0.4 O2:0.4 “)
reaction( “CH4 + H => CH3 + H2”, [2.20000E+04, 3, 8750])
reaction( “CH3 + H2 => CH4 + H”, [9.57000E+02, 3, 8750])
reaction( “CH4 + OH => CH3 + H2O”, [1.60000E+06, 2.1, 2460])
reaction( “CH3 + H2O => CH4 + OH”, [3.02000E+05, 2.1, 17422])
reaction( “CH3 + O => CH2O + H”, [6.80000E+13, 0, 0])
reaction( “CH2O + H => HCO + H2”, [5.0E+13, 0, 3991])
reaction( “CH2O + OH => HCO + H2O”, [1.4E+14, 0, 1100])
reaction( “HCO + H => CO + H2”, [4.00000E+13, 0, 0])
three_body_reaction( “HCO + M => CO + H + M”, [1.60000E+14, 0, 14700])
reaction( “CH3 + O2 => CH3O + O”, [3.0E+13, 0, 25652])
reaction( “CH3O + H => CH2O + H2”, [2.00000E+13, 0, 0])
three_body_reaction( “CH3O + M => CH2O + H + M”, [2.40000E+13, 0, 28812])
reaction( “HO2 + HO2 => H2O2 + O2”, [2.0E+14, 0, 0])
three_body_reaction( “H2O2 + M => OH + OH + M”, [1.30000E+17, 0, 45500])
three_body_reaction( “OH + OH + M => H2O2 + M”, [9.86000E+14, 0, -5070])
reaction( “H2O2 + OH => H2O + HO2”, [1.00000E+13, 0, 1800])
reaction( “H2O + HO2 => H2O2 + OH”, [2.86000E+13, 0, 32790])
three_body_reaction( “OH + H + M => H2O + M”, [2.20000E+22, -2, 0])
three_body_reaction( “H + H + M => H2 + M”, [1.80000E+18, -1, 0])
reaction( ” CH3 + OH => CH2 + H2O “, [7.6E+06, 2.0, 5000])
reaction( ” CH2 + O => CO + H2 “, [3.0E+13, 0, 0])
reaction( ” CH2 + OH => CH + H2O “, [1.13E+07, 2.0, 3000])
reaction( ” CH + O => CO + H “, [5.7E+13, 0, 0])
reaction( ” CH + OH => HCO + H “, [3.0E+13, 0, 0])
reaction( ” CH + O2 => HCO + O “, [3.3E+13, 0, 0])
reaction( ” CH + CO2 => HCO + CO “, [8.4E+13, 0, 200])