##############################################################
#
# Z22 H2 mechanism + 20 step ZNOx20
# Developed by N. Zettervall
# FOI, Sweden, 2020-04-14
#
##############################################################

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

ideal_gas(name = “gas”,
elements = ” H O C N “,
species = “”” O2 N2 H2O H O OH HO2 H2
H2O2 NO N2O NO2 NH3 HNO N NH2 NH “””,
reactions = “all”,
transport = “Mix”,
initial_state = state(temperature = 300.0,
pressure = OneAtm) )

####################################################################################
#
# Thermodata from GRI3.0
#
####################################################################################

species(name = “H2”,
atoms = ” H:2 “,
thermo = (
NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03,
-1.947815100E-05, 2.015720940E-08, -7.376117610E-12,
-9.179351730E+02, 6.830102380E-01] ),
NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05,
4.994567780E-07, -1.795663940E-10, 2.002553760E-14,
-9.501589220E+02, -3.205023310E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 2.92,
well_depth = 38.00,
polar = 0.79,
rot_relax = 280.00),
note = “TPIS78”
)

species(name = “H”,
atoms = ” H:1 “,
thermo = (
NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13,
-1.995919640E-15, 2.300816320E-18, -9.277323320E-22,
2.547365990E+04, -4.466828530E-01] ),
NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11,
1.615619480E-14, -4.735152350E-18, 4.981973570E-22,
2.547365990E+04, -4.466829140E-01] )
),
transport = gas_transport(
geom = “atom”,
diam = 2.05,
well_depth = 145.00),
note = “L 7/88”
)

species(name = “O”,
atoms = ” O:1 “,
thermo = (
NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03,
6.643063960E-06, -6.128066240E-09, 2.112659710E-12,
2.912225920E+04, 2.051933460E+00] ),
NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05,
4.194845890E-08, -1.001777990E-11, 1.228336910E-15,
2.921757910E+04, 4.784338640E+00] )
),
transport = gas_transport(
geom = “atom”,
diam = 2.75,
well_depth = 80.00),
note = “L 1/90”
)

species(name = “O2”,
atoms = ” O:2 “,
thermo = (
NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03,
9.847302010E-06, -9.681295090E-09, 3.243728370E-12,
-1.063943560E+03, 3.657675730E+00] ),
NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03,
-7.579666690E-07, 2.094705550E-10, -2.167177940E-14,
-1.088457720E+03, 5.453231290E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 3.46,
well_depth = 107.40,
polar = 1.60,
rot_relax = 3.80),
note = “TPIS89”
)

species(name = “OH”,
atoms = ” O:1 H:1 “,
thermo = (
NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03,
4.617938410E-06, -3.881133330E-09, 1.364114700E-12,
3.615080560E+03, -1.039254580E-01] ),
NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04,
1.265052280E-07, -8.794615560E-11, 1.174123760E-14,
3.858657000E+03, 4.476696100E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 2.75,
well_depth = 80.00),
note = “RUS 78”
)

species(name = “H2O”,
atoms = ” H:2 O:1 “,
thermo = (
NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03,
6.520402110E-06, -5.487970620E-09, 1.771978170E-12,
-3.029372670E+04, -8.490322080E-01] ),
NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03,
-1.640725180E-07, -9.704198700E-11, 1.682009920E-14,
-3.000429710E+04, 4.966770100E+00] )
),
transport = gas_transport(
geom = “nonlinear”,
diam = 2.60,
well_depth = 572.40,
dipole = 1.84,
rot_relax = 4.00),
note = “L 8/89”
)

species(name = “HO2”,
atoms = ” H:1 O:2 “,
thermo = (
NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03,
2.115828910E-05, -2.427638940E-08, 9.292251240E-12,
2.948080400E+02, 3.716662450E+00] ),
NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03,
-6.336581500E-07, 1.142463700E-10, -1.079085350E-14,
1.118567130E+02, 3.785102150E+00] )
),
transport = gas_transport(
geom = “nonlinear”,
diam = 3.46,
well_depth = 107.40,
rot_relax = 1.00),
note = “L 5/89”
)

species(name = “H2O2”,
atoms = ” H:2 O:2 “,
thermo = (
NASA( [ 200.00, 1000.00], [ 4.276112690E+00, -5.428224170E-04,
1.673357010E-05, -2.157708130E-08, 8.624543630E-12,
-1.770258210E+04, 3.435050740E+00] ),
NASA( [ 1000.00, 3500.00], [ 4.165002850E+00, 4.908316940E-03,
-1.901392250E-06, 3.711859860E-10, -2.879083050E-14,
-1.786178770E+04, 2.916156620E+00] )
),
transport = gas_transport(
geom = “nonlinear”,
diam = 3.46,
well_depth = 107.40,
rot_relax = 3.80),
note = “L 7/88”
)

species(name = “N2”,
atoms = ” N:2 “,
thermo = (
NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03,
-3.963222000E-06, 5.641515000E-09, -2.444854000E-12,
-1.020899900E+03, 3.950372000E+00] ),
NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03,
-5.684760000E-07, 1.009703800E-10, -6.753351000E-15,
-9.227977000E+02, 5.980528000E+00] )
),
transport = gas_transport(
geom = “linear”,
diam = 3.62,
well_depth = 97.53,
polar = 1.76,
rot_relax = 4.00),
note = “121286”
)

################### NOx ##################

#################### N data from San Diego NOx 20180723 ##################

species(name=u’NO’,
atoms=’O:1 N:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.21859896E+00, -4.63988124E-03, 1.10443049E-05,
-9.34055507E-09, 2.80554874E-12, 9.84509964E+03,
2.28061001E+00]),
NASA([1000.00, 6000.00],
[ 3.26071234E+00, 1.19101135E-03, -4.29122646E-07,
6.94481463E-11, -4.03295681E-15, 9.92143132E+03,
6.36900518E+00])),
transport=gas_transport(geom=’linear’,
diam=3.621,
well_depth=97.53,
polar=1.76,
rot_relax=4.0),
note=u’RUS89′)

species(name=u’N2O’,
atoms=’O:1 N:2′,
thermo=(NASA([200.00, 1000.00],
[ 2.25715020E+00, 1.13047280E-02, -1.36713190E-05,
9.68198030E-09, -2.93071820E-12, 8.74177460E+03,
1.07579920E+01]),
NASA([1000.00, 6000.00],
[ 4.82307290E+00, 2.62702510E-03, -9.58508720E-07,
1.60007120E-10, -9.77523020E-15, 8.07340470E+03,
-2.20172080E+00])),
transport=gas_transport(geom=’linear’,
diam=3.828,
well_depth=232.4,
rot_relax=1.0),
note=u’L7/88′)

species(name=u’NO2′,
atoms=’O:2 N:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.94403120E+00, -1.58542900E-03, 1.66578120E-05,
-2.04754260E-08, 7.83505640E-12, 2.89661800E+03,
6.31199190E+00]),
NASA([1000.00, 6000.00],
[ 4.88475400E+00, 2.17239550E-03, -8.28069090E-07,
1.57475100E-10, -1.05108950E-14, 2.31649820E+03,
-1.17416950E-01])),
transport=gas_transport(geom=’nonlinear’,
diam=3.5,
well_depth=200.0,
rot_relax=1.0),
note=u’L7/88′)

species(name=u’NH3′,
atoms=’H:3 N:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.30177808E+00, -4.77127330E-03, 2.19341619E-05,
-2.29856489E-08, 8.28992268E-12, -6.74806394E+03,
-6.90644393E-01]),
NASA([1000.00, 6000.00],
[ 2.71709692E+00, 5.56856338E-03, -1.76886396E-06,
2.67417260E-10, -1.52731419E-14, -6.58451989E+03,
6.09289837E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=2.92,
well_depth=481.0,
dipole=1.47,
rot_relax=10.0),
note=u’AMONIARUS89′)

species(name=u’HNO’,
atoms=’H:1 O:1 N:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.53524750E+00, -5.68539720E-03, 1.85198500E-05,
-1.71882730E-08, 5.55832070E-12, 1.10398810E+04,
1.74319190E+00]),
NASA([1000.00, 3500.00],
[ 3.16552290E+00, 3.00008620E-03, -3.94366190E-07,
-3.85758150E-11, 7.08071890E-15, 1.11944260E+04,
7.64778330E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=3.492,
well_depth=116.7,
rot_relax=1.0),
note=u’L12/89′)

species(name=u’N’,
atoms=’N:1′,
thermo=(NASA([300.00, 1000.00],
[ 2.50307100E+00, -2.18001800E-05, 5.42052900E-08,
-5.64756000E-11, 2.09990400E-14, 5.60989000E+04,
4.16756600E+00]),
NASA([1000.00, 5000.00],
[ 2.45026800E+00, 1.06614580E-04, -7.46533700E-08,
1.87965200E-11, -1.02598390E-15, 5.61160400E+04,
4.44875800E+00])),
transport=gas_transport(geom=’atom’,
diam=3.298,
well_depth=71.4),
note=u’120186′)

species(name=u’NH2′,
atoms=’H:2 N:1′,
thermo=(NASA([200.00, 1000.00],
[ 4.20556010E+00, -2.13552820E-03, 7.26820210E-06,
-5.93027990E-09, 1.80672180E-12, 2.15352230E+04,
-1.46632310E-01]),
NASA([1000.00, 6000.00],
[ 2.84766110E+00, 3.14284530E-03, -8.98665570E-07,
1.30323570E-10, -7.48853560E-15, 2.18239160E+04,
6.47181330E+00])),
transport=gas_transport(geom=’nonlinear’,
diam=2.65,
well_depth=80.0,
polar=2.26,
rot_relax=4.0),
note=u’L12/89′)

species(name=u’NH’,
atoms=’H:1 N:1′,
thermo=(NASA([200.00, 1000.00],
[ 3.49290840E+00, 3.11791970E-04, -1.48904840E-06,
2.48164420E-09, -1.03569670E-12, 4.18942940E+04,
1.84832770E+00]),
NASA([1000.00, 6000.00],
[ 2.78369290E+00, 1.32984290E-03, -4.24780470E-07,
7.83485040E-11, -5.50444700E-15, 4.21345140E+04,
5.74077980E+00])),
transport=gas_transport(geom=’linear’,
diam=2.65,
well_depth=80.0,
rot_relax=4.0),
note=u’L11/89′)

#——————————————————————————-
# Reaction data
#——————————————————————————-

################################################
# Z22
################################################

# Fuel initiation
reaction(‘H2 + O2 => H + HO2’, [7.400000e+05, 2.43, 53500.0])
three_body_reaction( ‘ H2 + M => H + H + M’, [4.57E+19, -1.40, 105100], efficiencies=’H2:2.5 H2O:12.0 H:1.0 O:1.0 OH:1.0 O2:1.0 N2:1.0 HO2:1.0 H2O2:1.0′)
reaction( “HO2 + H2 => H2O2 + H”, [3.0e+06, 2, 21000])

# H2/O2 chemistry
reaction( “H + O2 => OH + O”, [2.45E+14, 0, 16800])
reaction( “OH + O => H + O2”, [1.2E+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”, [5.09000E+09, 1.3, 18588])
reaction( “OH + OH => O + H2O”, [6.00000E+08, 1.3, 0])
reaction( “O + H2O => OH + OH”, [5.90000E+09, 1.3, 17029])
three_body_reaction( “H + O2 + M => HO2 + M”, [1.8E+18, -0.8, 0],
efficiencies = ” 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( “HO2 + HO2 => H2O2 + O2”, [8.0E+13, 0, 0])
three_body_reaction( “H2O2 + M => OH + OH + M”, [1.30000E+17, 0, 34500])
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])

################################################
# ZNOx20
################################################

#— Zeldovich —
reaction(‘N2 + O => N + NO’, [1.470000e+13, 0.3, 75286.81])
reaction(‘N + O2 => NO + O’, [6.400000e+09, 1.0, 6285.85])
reaction(‘N + OH => NO + H’, [3.800000e+13, 0.0, 0.0])

# — NO —

reaction(‘N + NO => N2 + O’, [1.128000e+13, 0.14, 0.0])
falloff_reaction(‘NO + O (+ M) => NO2 (+ M)’,
kf=[1.300000e+15, -0.75, 0.0],
kf0=[9.440000e+24, -2.87, 1551.0],
efficiencies=’N2O:4.4 NO:1.8 H2O:10.0 O2:0.8 NO2:6.2′,
falloff=Troe(A=0.962, T3=10.0, T1=7962.0))

#— NO2 —
three_body_reaction(‘NO2 + M => NO + O + M’, [1.100000e+16, 0.0, 65965.58],
efficiencies=’H2O:16.25′)

reaction(‘NO2 + H => NO + OH’, [1.507000e+14, 0.0, 362.0])
reaction(‘NO2 + O => NO + O2’, [5.860000e+12, 0.0, -238.0])

#— N2O —
reaction(‘N2O + O => NO + NO’, [9.150000e+13, 0.0, 24000])

reaction(‘N2O + H => N2 + OH’, [3.310000e+10, 0.0, 5090.0],
options=’duplicate’)
reaction(‘N2O + H => N2 + OH’, [7.830000e+14, 0.0, 19390.0],
options=’duplicate’)
reaction(‘N2O + OH => HO2 + N2’, [1.300000e-02, 4.72, 36560.0])
reaction(‘N2O + H2 => N2 + H2O’, [2.100000e+14, 0.0, 32500.0])

three_body_reaction( “N2 + O + M => N2O + M”, [1.8E+13, 0, 22000],
efficiencies = ” H2:1 H2O:6.5 N2:0.4 O2:0.4 “)
reaction(‘N2 + H2O2 => NH + OH + NO’, [1.0e+13, 0.0, 34000])

#— NH —
reaction(‘NH + H => N + H2’, [1.000000e+14, 0.0, 0.0])
reaction(‘NH + OH => HNO + H’, [4.000000e+13, 0.0, 0.0])
reaction(‘NH + O2 => HNO + O’, [4.600000e+05, 2.0, 6500.96])

#— HNO —
reaction(‘HNO + OH => NO + H2O’, [3.600000e+13, 0.0, 0.0])
reaction(‘HNO + H => NO + H2’, [4.400000e+11, 0.72, 650.1])