251 lines
10 KiB
Text
251 lines
10 KiB
Text
units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
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ideal_gas(name='gas',
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elements="Si H He",
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species="""H2 H HE SIH4 SI
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SIH SIH2 SIH3 H3SISIH SI2H6
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H2SISIH2 SI3H8 SI2 SI3""",
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reactions='all',
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initial_state=state(temperature=300.0, 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=(NASA([200.00, 1000.00],
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[ 2.34433112E+00, 7.98052075E-03, -1.94781510E-05,
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2.01572094E-08, -7.37611761E-12, -9.17935173E+02,
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6.83010238E-01]),
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NASA([1000.00, 3500.00],
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[ 3.33727920E+00, -4.94024731E-05, 4.99456778E-07,
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-1.79566394E-10, 2.00255376E-14, -9.50158922E+02,
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-3.20502331E+00])),
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note='TPIS78')
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species(name='H',
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atoms='H:1',
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thermo=(NASA([200.00, 1000.00],
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[ 2.50000000E+00, 7.05332819E-13, -1.99591964E-15,
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2.30081632E-18, -9.27732332E-22, 2.54736599E+04,
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-4.46682853E-01]),
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NASA([1000.00, 3500.00],
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[ 2.50000001E+00, -2.30842973E-11, 1.61561948E-14,
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-4.73515235E-18, 4.98197357E-22, 2.54736599E+04,
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-4.46682914E-01])),
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note='L7/88')
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species(name='HE',
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atoms='He:1',
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thermo=(NASA([300.00, 1000.00],
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[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
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0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
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9.15348800E-01]),
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NASA([1000.00, 5000.00],
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[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
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0.00000000E+00, 0.00000000E+00, -7.45375000E+02,
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9.15348900E-01])),
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note='120186')
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species(name='SIH4',
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atoms='H:4 Si:1',
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thermo=(NASA([300.00, 1000.00],
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[ 1.45164040E+00, 1.39873630E-02, -4.23456390E-06,
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-2.36061420E-09, 1.37120890E-12, 3.11341050E+03,
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1.23218550E+01]),
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NASA([1000.00, 2000.00],
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[ 7.93593800E-01, 1.76718990E-02, -1.13980090E-05,
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3.59926040E-09, -4.52415710E-13, 3.19821270E+03,
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1.52422570E+01])),
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note='90784')
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species(name='SI',
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atoms='Si:1',
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thermo=(NASA([300.00, 1000.00],
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[ 3.17935370E+00, -2.76469920E-03, 4.47840380E-06,
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-3.28331770E-09, 9.12136310E-13, 5.33390320E+04,
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2.72732040E+00]),
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NASA([1000.00, 5000.00],
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[ 2.65060140E+00, -3.57638520E-04, 2.95922930E-07,
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-7.28048290E-11, 5.79633290E-15, 5.34370540E+04,
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5.22040570E+00])),
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note='J3/67')
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species(name='SIH',
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atoms='H:1 Si:1',
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thermo=(NASA([300.00, 1000.00],
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[ 3.83601000E+00, -2.70265700E-03, 6.84907000E-06,
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-5.42418400E-09, 1.47213100E-12, 4.50759300E+04,
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9.35077800E-01]),
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NASA([1000.00, 2000.00],
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[ 3.11043000E+00, 1.09494600E-03, 2.89862900E-08,
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-2.74510400E-10, 7.05179900E-14, 4.51689800E+04,
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4.19348700E+00])),
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note='121986')
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species(name='SIH2',
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atoms='H:2 Si:1',
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thermo=(NASA([300.00, 1000.00],
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[ 3.47509200E+00, 2.13933800E-03, 7.67230600E-07,
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5.21766800E-10, -9.89882400E-13, 3.14739700E+04,
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4.43658500E+00]),
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NASA([1000.00, 3000.00],
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[ 4.14239000E+00, 2.15019100E-03, -2.19073000E-07,
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-2.07372500E-10, 4.74101800E-14, 3.11048400E+04,
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2.93074500E-01])),
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note='42489')
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species(name='SIH3',
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atoms='H:3 Si:1',
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thermo=(NASA([300.00, 1000.00],
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[ 2.94673300E+00, 6.46676400E-03, 5.99165300E-07,
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-2.21841300E-09, 3.05267000E-13, 2.27017300E+04,
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7.34794800E+00]),
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NASA([1000.00, 3000.00],
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[ 5.01590600E+00, 3.73275000E-03, -3.60905300E-07,
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-3.72919300E-10, 8.46849000E-14, 2.19023300E+04,
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-4.29136800E+00])),
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note='42489')
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species(name='H3SISIH',
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atoms='H:4 Si:2',
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thermo=(NASA([300.00, 1500.00],
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[ 3.69870700E+00, 1.87018000E-02, -1.43070400E-05,
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6.00583600E-09, -1.11629300E-12, 3.59082500E+04,
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8.82519100E+00]),
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NASA([1500.00, 4000.00],
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[ 1.12720200E+01, 2.53814500E-03, -2.99847200E-07,
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-9.46536700E-11, 1.85505300E-14, 3.29716900E+04,
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-3.26459800E+01])),
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note='111191')
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species(name='SI2H6',
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atoms='H:6 Si:2',
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thermo=(NASA([300.00, 1000.00],
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[ 6.73479830E-01, 4.09315310E-02, -4.48412550E-05,
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2.99522320E-08, -8.90108540E-12, 7.93278750E+03,
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1.86274030E+01]),
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NASA([1000.00, 2000.00],
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[ 3.40749360E+00, 2.72064790E-02, -1.77132040E-05,
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5.63911770E-09, -7.13786820E-13, 7.53218420E+03,
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6.13217540E+00])),
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note='90784')
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species(name='H2SISIH2',
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atoms='H:4 Si:2',
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thermo=(NASA([300.00, 1000.00],
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[ 5.13318600E+00, 1.25285500E-02, -4.62042100E-07,
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-6.60607500E-09, 2.86434500E-12, 2.95691500E+04,
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7.60513300E-01]),
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NASA([1000.00, 3000.00],
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[ 8.98681700E+00, 5.40504700E-03, -5.21402200E-07,
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-5.31374200E-10, 1.18872700E-13, 2.83274800E+04,
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-2.00447800E+01])),
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note='42489')
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species(name='SI3H8',
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atoms='H:8 Si:3',
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thermo=(NASA([300.00, 1000.00],
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[ 7.71968460E-01, 6.34427400E-02, -7.67261090E-05,
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5.45437150E-08, -1.66117290E-11, 1.20712630E+04,
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2.15325070E+01]),
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NASA([1000.00, 2000.00],
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[ 6.09333410E+00, 3.65801120E-02, -2.38923610E-05,
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7.62719320E-09, -9.67693840E-13, 1.12972050E+04,
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-2.74756540E+00])),
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note='90784')
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species(name='SI2',
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atoms='Si:2',
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thermo=(NASA([300.00, 1000.00],
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[ 2.96719760E+00, 6.31195580E-03, -1.09707900E-05,
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8.92786800E-09, -2.78736890E-12, 6.98707380E+04,
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9.27895030E+00]),
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NASA([1000.00, 2000.00],
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[ 4.14467790E+00, 6.52346770E-04, -5.01085200E-07,
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1.80628430E-10, -2.51611110E-14, 6.96947070E+04,
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3.86273660E+00])),
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note='90784')
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species(name='SI3',
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atoms='Si:3',
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thermo=(NASA([300.00, 1000.00],
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[ 4.59791290E+00, 1.07152740E-02, -1.61004220E-05,
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1.09692070E-08, -2.78328750E-12, 7.47663240E+04,
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3.44216710E+00]),
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NASA([1000.00, 5000.00],
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[ 7.42133600E+00, -1.17099480E-04, 8.98207750E-08,
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7.19359640E-12, -2.56708370E-15, 7.41466990E+04,
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-1.03652740E+01])),
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note='J3/67')
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#-------------------------------------------------------------------------------
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# Reaction data
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#-------------------------------------------------------------------------------
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# Reaction 1
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reaction('SIH4 + H <=> SIH3 + H2', [7.800000e+14, 0.0, 2260.0])
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# Reaction 2
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reaction('SIH4 <=> SIH3 + H', [3.910000e+15, 0.0, 89356.0])
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# Reaction 3
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reaction('SIH3 + H <=> SIH2 + H2', [7.800000e+14, 0.0, 2260.0])
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# Reaction 4
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reaction('SI + SI <=> SI2', [2.470000e+16, 0.0, 1178.0])
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# Reaction 5
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reaction('SIH4 + SIH2 <=> H3SISIH + H2', [1.300000e+13, 0.0, 0.0])
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# Reaction 6
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reaction('SIH + H2 <=> SIH2 + H', [4.800000e+14, 0.0, 23.64])
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# Reaction 7
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reaction('SIH + SIH4 <=> H3SISIH + H', [1.600000e+14, 0.0, 0.0])
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# Reaction 8
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reaction('SI + H2 <=> SIH + H', [1.500000e+15, 0.0, 31.8])
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# Reaction 9
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falloff_reaction('SIH4 (+ M) <=> SIH2 + H2 (+ M)',
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kf=[3.119000e+09, 1.669, 54710.0],
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kf0=[5.214000e+29, -3.545, 57550.0],
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falloff=Troe(A=-0.4984, T3=888.3, T1=209.4, T2=2760.0),
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efficiencies='SIH4:4.0 SI2H6:4.0')
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# Reaction 10
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falloff_reaction('H3SISIH (+ M) <=> H2SISIH2 (+ M)',
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kf=[2.540000e+13, -0.2239, 5381.0],
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kf0=[1.099000e+33, -5.765, 9152.0],
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falloff=Troe(A=-0.4202, T3=214.5, T1=103.0, T2=136.3),
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efficiencies='SIH4:4.0 SI2H6:4.0')
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# Reaction 11
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falloff_reaction('SI3H8 (+ M) <=> SIH4 + H3SISIH (+ M)',
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kf=[3.730000e+12, 0.992, 50850.0],
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kf0=[4.360000e+76, -17.26, 59303.0],
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falloff=Troe(A=0.4157, T3=365.3, T1=3102.0, T2=9.724),
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efficiencies='SIH4:4.0 SI2H6:4.0')
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# Reaction 12
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falloff_reaction('SI3H8 (+ M) <=> SIH2 + SI2H6 (+ M)',
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kf=[6.970000e+12, 0.9691, 52677.0],
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kf0=[1.730000e+69, -15.07, 60491.0],
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falloff=Troe(A=-3.47e-05, T3=442.0, T1=2412.0, T2=128.3),
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efficiencies='SIH4:4.0 SI2H6:4.0')
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# Reaction 13
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falloff_reaction('SI2H6 (+ M) <=> H2 + H3SISIH (+ M)',
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kf=[9.086000e+09, 1.834, 54197.0],
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kf0=[1.945000e+44, -7.772, 59023.0],
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falloff=Troe(A=-0.1224, T3=793.3, T1=2400.0, T2=11.39),
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efficiencies='SIH4:4.0 SI2H6:4.0')
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# Reaction 14
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falloff_reaction('SI2H6 (+ M) <=> SIH4 + SIH2 (+ M)',
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kf=[1.810000e+10, 1.747, 50203.0],
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kf0=[5.090000e+53, -10.37, 56034.0],
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falloff=Troe(A=4.375e-05, T3=438.5, T1=2726.0, T2=438.2),
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efficiencies='SIH4:4.0 SI2H6:4.0')
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