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https://github.com/Cantera/cantera.git
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359 lines
13 KiB
Plaintext
359 lines
13 KiB
Plaintext
#
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# Generated from file silane.inp
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# by ck2cti on Mon Sep 20 14:24:48 2004
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#
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# Transport data from file misc_tran.dat.
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units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
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ideal_gas(name = "silane",
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elements = " Si H He ",
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species = """ H2 H HE SIH4 SI SIH SIH2 SIH3 H3SISIH SI2H6
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H2SISIH2 SI3H8 SI2 SI3 """,
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reactions = "all",
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transport = "Mix",
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initial_state = state(temperature = 300.0,
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pressure = OneAtm) )
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#-------------------------------------------------------------------------------
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# Species data
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#-------------------------------------------------------------------------------
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species(name = "H2",
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atoms = " H:2 ",
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thermo = (
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NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03,
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-1.947815100E-05, 2.015720940E-08, -7.376117610E-12,
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-9.179351730E+02, 6.830102380E-01] ),
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NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05,
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4.994567780E-07, -1.795663940E-10, 2.002553760E-14,
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-9.501589220E+02, -3.205023310E+00] )
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),
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transport = gas_transport(
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geom = "linear",
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diam = 2.92,
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well_depth = 38.00,
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polar = 0.79,
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rot_relax = 280.00),
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note = "TPIS78"
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)
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species(name = "H",
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atoms = " H:1 ",
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thermo = (
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NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13,
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-1.995919640E-15, 2.300816320E-18, -9.277323320E-22,
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2.547365990E+04, -4.466828530E-01] ),
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NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11,
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1.615619480E-14, -4.735152350E-18, 4.981973570E-22,
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2.547365990E+04, -4.466829140E-01] )
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),
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transport = gas_transport(
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geom = "atom",
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diam = 2.05,
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well_depth = 145.00),
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note = "L 7/88"
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)
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species(name = "HE",
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atoms = " He:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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-7.453750000E+02, 9.153488000E-01] ),
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NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00,
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0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
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-7.453750000E+02, 9.153489000E-01] )
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),
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transport = gas_transport(
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geom = "atom",
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diam = 2.58,
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well_depth = 10.20),
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note = "120186"
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)
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species(name = "SIH4",
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atoms = " Si:1 H:4 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 1.451640400E+00, 1.398736300E-02,
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-4.234563900E-06, -2.360614200E-09, 1.371208900E-12,
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3.113410500E+03, 1.232185500E+01] ),
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NASA( [ 1000.00, 2000.00], [ 7.935938000E-01, 1.767189900E-02,
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-1.139800900E-05, 3.599260400E-09, -4.524157100E-13,
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3.198212700E+03, 1.524225700E+01] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 4.08,
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well_depth = 207.60,
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rot_relax = 1.00),
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note = "90784"
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)
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species(name = "SI",
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atoms = " Si:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 3.179353700E+00, -2.764699200E-03,
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4.478403800E-06, -3.283317700E-09, 9.121363100E-13,
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5.333903200E+04, 2.727320400E+00] ),
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NASA( [ 1000.00, 5000.00], [ 2.650601400E+00, -3.576385200E-04,
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2.959229300E-07, -7.280482900E-11, 5.796332900E-15,
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5.343705400E+04, 5.220405700E+00] )
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),
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transport = gas_transport(
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geom = "atom",
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diam = 2.91,
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well_depth = 3036.00),
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note = "J 3/67"
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)
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species(name = "SIH",
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atoms = " Si:1 H:1 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 3.836010000E+00, -2.702657000E-03,
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6.849070000E-06, -5.424184000E-09, 1.472131000E-12,
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4.507593000E+04, 9.350778000E-01] ),
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NASA( [ 1000.00, 2000.00], [ 3.110430000E+00, 1.094946000E-03,
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2.898629000E-08, -2.745104000E-10, 7.051799000E-14,
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4.516898000E+04, 4.193487000E+00] )
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),
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transport = gas_transport(
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geom = "linear",
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diam = 3.66,
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well_depth = 95.80,
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rot_relax = 1.00),
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note = "121986"
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)
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species(name = "SIH2",
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atoms = " Si:1 H:2 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 3.475092000E+00, 2.139338000E-03,
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7.672306000E-07, 5.217668000E-10, -9.898824000E-13,
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3.147397000E+04, 4.436585000E+00] ),
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NASA( [ 1000.00, 3000.00], [ 4.142390000E+00, 2.150191000E-03,
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-2.190730000E-07, -2.073725000E-10, 4.741018000E-14,
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3.110484000E+04, 2.930745000E-01] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 3.80,
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well_depth = 133.10,
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rot_relax = 1.00),
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note = "42489"
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)
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species(name = "SIH3",
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atoms = " Si:1 H:3 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 2.946733000E+00, 6.466764000E-03,
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5.991653000E-07, -2.218413000E-09, 3.052670000E-13,
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2.270173000E+04, 7.347948000E+00] ),
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NASA( [ 1000.00, 3000.00], [ 5.015906000E+00, 3.732750000E-03,
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-3.609053000E-07, -3.729193000E-10, 8.468490000E-14,
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2.190233000E+04, -4.291368000E+00] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 3.94,
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well_depth = 170.30,
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rot_relax = 1.00),
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note = "42489"
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)
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species(name = "H3SISIH",
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atoms = " H:4 Si:2 ",
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thermo = (
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NASA( [ 300.00, 1500.00], [ 3.698707000E+00, 1.870180000E-02,
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-1.430704000E-05, 6.005836000E-09, -1.116293000E-12,
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3.590825000E+04, 8.825191000E+00] ),
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NASA( [ 1500.00, 4000.00], [ 1.127202000E+01, 2.538145000E-03,
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-2.998472000E-07, -9.465367000E-11, 1.855053000E-14,
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3.297169000E+04, -3.264598000E+01] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 4.60,
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well_depth = 312.60,
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rot_relax = 1.00),
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note = "111191"
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)
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species(name = "SI2H6",
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atoms = " Si:2 H:6 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 6.734798300E-01, 4.093153100E-02,
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-4.484125500E-05, 2.995223200E-08, -8.901085400E-12,
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7.932787500E+03, 1.862740300E+01] ),
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NASA( [ 1000.00, 2000.00], [ 3.407493600E+00, 2.720647900E-02,
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-1.771320400E-05, 5.639117700E-09, -7.137868200E-13,
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7.532184200E+03, 6.132175400E+00] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 4.83,
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well_depth = 301.30,
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rot_relax = 1.00),
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note = "90784"
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)
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species(name = "H2SISIH2",
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atoms = " Si:2 H:4 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 5.133186000E+00, 1.252855000E-02,
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-4.620421000E-07, -6.606075000E-09, 2.864345000E-12,
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2.956915000E+04, 7.605133000E-01] ),
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NASA( [ 1000.00, 3000.00], [ 8.986817000E+00, 5.405047000E-03,
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-5.214022000E-07, -5.313742000E-10, 1.188727000E-13,
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2.832748000E+04, -2.004478000E+01] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 4.60,
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well_depth = 312.60,
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rot_relax = 1.00),
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note = "42489"
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)
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species(name = "SI3H8",
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atoms = " Si:3 H:8 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 7.719684600E-01, 6.344274000E-02,
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-7.672610900E-05, 5.454371500E-08, -1.661172900E-11,
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1.207126300E+04, 2.153250700E+01] ),
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NASA( [ 1000.00, 2000.00], [ 6.093334100E+00, 3.658011200E-02,
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-2.389236100E-05, 7.627193200E-09, -9.676938400E-13,
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1.129720500E+04, -2.747565400E+00] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 5.56,
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well_depth = 331.20,
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rot_relax = 1.00),
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note = "90784"
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)
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species(name = "SI2",
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atoms = " Si:2 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 2.967197600E+00, 6.311955800E-03,
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-1.097079000E-05, 8.927868000E-09, -2.787368900E-12,
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6.987073800E+04, 9.278950300E+00] ),
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NASA( [ 1000.00, 2000.00], [ 4.144677900E+00, 6.523467700E-04,
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-5.010852000E-07, 1.806284300E-10, -2.516111100E-14,
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6.969470700E+04, 3.862736600E+00] )
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),
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transport = gas_transport(
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geom = "linear",
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diam = 3.28,
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well_depth = 3036.00,
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rot_relax = 1.00),
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note = "90784"
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)
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species(name = "SI3",
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atoms = " Si:3 ",
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thermo = (
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NASA( [ 300.00, 1000.00], [ 4.597912900E+00, 1.071527400E-02,
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-1.610042200E-05, 1.096920700E-08, -2.783287500E-12,
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7.476632400E+04, 3.442167100E+00] ),
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NASA( [ 1000.00, 5000.00], [ 7.421336000E+00, -1.170994800E-04,
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8.982077500E-08, 7.193596400E-12, -2.567083700E-15,
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7.414669900E+04, -1.036527400E+01] )
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),
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transport = gas_transport(
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geom = "nonlinear",
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diam = 3.55,
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well_depth = 3036.00,
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rot_relax = 1.00),
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note = "J 3/67"
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)
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#-------------------------------------------------------------------------------
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# Reaction data
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#-------------------------------------------------------------------------------
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# Reaction 1
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# Roth
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reaction( "SIH4 + H <=> SIH3 + H2", [7.80000E+14, 0, 2260])
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# Reaction 2
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# 94TAK/MOM tst calc
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three_body_reaction( "SIH4 + M <=> SIH3 + H + M", [3.91000E+15, 0, 89356])
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# Reaction 3
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# assume same as SIH4
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reaction( "SIH3 + H <=> SIH2 + H2", [7.80000E+14, 0, 2260])
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# Reaction 4
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# 90MAR/RAF
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three_body_reaction( "SI + SI + M <=> SI2 + M", [2.47000E+16, 0, 1178])
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# Reaction 5
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# R8
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reaction( "SIH4 + SIH2 <=> H3SISIH + H2", [1.30000E+13, 0, 0])
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# Reaction 6
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# R11
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reaction( "SIH + H2 <=> SIH2 + H", [4.80000E+14, 0, 23.64])
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# Reaction 7
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# R12
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reaction( "SIH + SIH4 <=> H3SISIH + H", [1.60000E+14, 0, 0])
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# Reaction 8
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# R13
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reaction( "SI + H2 <=> SIH + H", [1.50000E+15, 0, 31.8])
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# Reaction 9
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# R1
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falloff_reaction( "SIH4 (+ M) <=> SIH2 + H2 (+ M)",
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kf = [3.11900E+09, 1.669, 54710],
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kf0 = [5.21400E+29, -3.545, 57550],
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falloff = Troe(A = -0.4984, T3 = 888.3, T1 = 209.4, T2 = 2760),
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efficiencies = " SI2H6:4 SIH4:4 ")
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# Reaction 10
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# HF(SiH2)=64.3, anh_inc.16b, beta(Ar,300) = 0.25 fit from 300 to 1200K
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# A6
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falloff_reaction( "H3SISIH (+ M) <=> H2SISIH2 (+ M)",
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kf = [2.54000E+13, -0.2239, 5381],
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kf0 = [1.09900E+33, -5.765, 9152],
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falloff = Troe(A = -0.4202, T3 = 214.5, T1 = 103, T2 = 136.3),
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efficiencies = " SI2H6:4 SIH4:4 ")
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# Reaction 11
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# RRKM fits 3/18/93 by MEC
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falloff_reaction( "SI3H8 (+ M) <=> SIH4 + H3SISIH (+ M)",
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kf = [3.73000E+12, 0.992, 50850],
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kf0 = [4.36000E+76, -17.26, 59303],
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falloff = Troe(A = 0.4157, T3 = 365.3, T1 = 3102, T2 = 9.724),
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efficiencies = " SI2H6:4 SIH4:4 ")
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# Reaction 12
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falloff_reaction( "SI3H8 (+ M) <=> SIH2 + SI2H6 (+ M)",
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kf = [6.97000E+12, 0.9691, 52677],
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kf0 = [1.73000E+69, -15.07, 60491],
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falloff = Troe(A = -3.47e-05, T3 = 442, T1 = 2412, T2 = 128.3),
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efficiencies = " SI2H6:4 SIH4:4 ")
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# Reaction 13
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falloff_reaction( "SI2H6 (+ M) <=> H2 + H3SISIH (+ M)",
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kf = [9.08600E+09, 1.834, 54197],
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kf0 = [1.94500E+44, -7.772, 59023],
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falloff = Troe(A = -0.1224, T3 = 793.3, T1 = 2400, T2 = 11.39),
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efficiencies = " SI2H6:4 SIH4:4 ")
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# Reaction 14
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# A3
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falloff_reaction( "SI2H6 (+ M) <=> SIH4 + SIH2 (+ M)",
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kf = [1.81000E+10, 1.747, 50203],
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kf0 = [5.09000E+53, -10.37, 56034],
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falloff = Troe(A = 4.375e-05, T3 = 438.5, T1 = 2726, T2 = 438.2),
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efficiencies = " SI2H6:4 SIH4:4 ")
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