Add 1D plug flow reactor model with surface chemistry
This commit is contained in:
yuj056
Ray Speth
parent
e593ad2d67
commit
db403dc82c
2 changed files with 1383 additions and 0 deletions
819
reactors/1D_pfr_surfchem.ipynb
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819
reactors/1D_pfr_surfchem.ipynb
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564
reactors/data/SiF4_NH3_mec.cti
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reactors/data/SiF4_NH3_mec.cti
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units(length='cm', time='s', quantity='mol', act_energy='cal/mol')
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ideal_gas(name='gas',
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elements="H N Si F",
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species="""H2 H N2 N NH NH2
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NNH N2H2 N2H3 N2H4 HF F
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SIF4 SIF3 SIHF3 SIF3NH2 NH3""",
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reactions='gas-*',
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transport='Mix',
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initial_state=state(temperature=300.0, pressure=OneAtm))
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incompressible_solid(name='SiBulk',
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elements="Si",
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density=(0.2066E+01,'g/cm3'),
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species= "SI(D)")
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incompressible_solid(name ='NBulk',
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elements="N",
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density=(0.1374E+01,'g/cm3'),
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species="N(D)")
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ideal_interface(name=u'SI3N4',
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elements="H N Si F",
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species="""HN_SIF(S) HN_NH2(S) F3SI_NH2(S)
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F2SINH(S) H2NFSINH(S) HN(FSINH)2(S)""",
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site_density=4.1683e-09,
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phases="gas SiBulk NBulk",
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reactions='SI3N4-*',
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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=u'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, 6000.00],
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[ 2.93286575E+00, 8.26608026E-04, -1.46402364E-07,
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1.54100414E-11, -6.88804800E-16, -8.13065581E+02,
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-1.02432865E+00])),
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transport=gas_transport(geom='linear',
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diam=2.92,
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well_depth=38.0,
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polar=0.79,
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rot_relax=280.0),
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note=u'TPIS78')
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species(name=u'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, 0.00000000E+00, 0.00000000E+00,
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0.00000000E+00, 0.00000000E+00, 2.54736600E+04,
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-4.46682850E-01]),
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NASA([1000.00, 6000.00],
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[ 2.50000000E+00, 0.00000000E+00, 0.00000000E+00,
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0.00000000E+00, 0.00000000E+00, 2.54736600E+04,
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-4.46682850E-01])),
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transport=gas_transport(geom='atom',
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diam=2.05,
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well_depth=145.0),
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note=u'L6/94')
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species(name=u'N2',
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atoms='N:2',
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thermo=(NASA([200.00, 1000.00],
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[ 3.53100528E+00, -1.23660988E-04, -5.02999433E-07,
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2.43530612E-09, -1.40881235E-12, -1.04697628E+03,
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2.96747038E+00]),
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NASA([1000.00, 6000.00],
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[ 2.95257637E+00, 1.39690040E-03, -4.92631603E-07,
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7.86010195E-11, -4.60755204E-15, -9.23948688E+02,
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5.87188762E+00])),
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transport=gas_transport(geom='linear',
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diam=3.621,
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well_depth=97.53,
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polar=1.76,
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rot_relax=4.0),
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note=u'G8/02')
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species(name=u'N',
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atoms='N:1',
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thermo=(NASA([300.00, 1000.00],
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[ 2.50307100E+00, -2.18001800E-05, 5.42052900E-08,
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-5.64756000E-11, 2.09990400E-14, 5.60989000E+04,
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4.16756600E+00]),
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NASA([1000.00, 5000.00],
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[ 2.45026800E+00, 1.06614600E-04, -7.46533700E-08,
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1.87965200E-11, -1.02598400E-15, 5.61160400E+04,
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4.44875800E+00])),
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transport=gas_transport(geom='atom',
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diam=3.298,
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well_depth=71.4),
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note=u'120186')
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species(name=u'NH',
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atoms='H:1 N:1',
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thermo=(NASA([200.00, 1000.00],
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[ 3.49290840E+00, 3.11791970E-04, -1.48904840E-06,
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2.48164420E-09, -1.03569670E-12, 4.18942940E+04,
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1.84832770E+00]),
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NASA([1000.00, 6000.00],
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[ 2.78369290E+00, 1.32984290E-03, -4.24780470E-07,
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7.83485040E-11, -5.50444700E-15, 4.21345140E+04,
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5.74077980E+00])),
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transport=gas_transport(geom='linear',
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diam=2.65,
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well_depth=80.0,
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rot_relax=4.0))
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species(name=u'NH2',
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atoms='H:2 N:1',
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thermo=(NASA([300.00, 1000.00],
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[ 3.43249300E+00, 3.29954000E-03, -6.61360000E-06,
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8.59094700E-09, -3.57204700E-12, 2.17722800E+04,
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3.09011100E+00]),
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NASA([1000.00, 5000.00],
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[ 2.96131100E+00, 2.93269900E-03, -9.06360000E-07,
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1.61725700E-10, -1.20420000E-14, 2.19197700E+04,
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5.77787800E+00])),
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transport=gas_transport(geom='nonlinear',
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diam=2.65,
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well_depth=80.0,
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polar=2.26,
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rot_relax=4.0),
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note=u'121686')
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species(name=u'NNH',
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atoms='H:1 N:2',
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thermo=(NASA([250.00, 1000.00],
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[ 3.50134400E+00, 2.05358700E-03, 7.17041000E-07,
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4.92134800E-10, -9.67117000E-13, 2.83334700E+04,
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6.39183700E+00]),
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NASA([1000.00, 4000.00],
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[ 4.41534200E+00, 1.61438800E-03, -1.63289400E-07,
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-8.55984600E-11, 1.61479100E-14, 2.78802900E+04,
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9.04288800E-01])),
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transport=gas_transport(geom='nonlinear',
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diam=3.798,
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well_depth=71.4,
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rot_relax=1.0),
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note=u'120186')
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species(name=u'N2H2',
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atoms='H:2 N:2',
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thermo=(NASA([300.00, 1000.00],
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[ 1.61799900E+00, 1.30631200E-02, -1.71571200E-05,
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1.60560800E-08, -6.09363900E-12, 2.46752600E+04,
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1.37946700E+01]),
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NASA([1000.00, 5000.00],
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[ 3.37118500E+00, 6.03996800E-03, -2.30385400E-06,
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4.06278900E-10, -2.71314400E-14, 2.41817200E+04,
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4.98058500E+00])),
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transport=gas_transport(geom='nonlinear',
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diam=3.798,
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well_depth=71.4,
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rot_relax=1.0),
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note=u'121286')
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species(name=u'N2H3',
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atoms='H:3 N:2',
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thermo=(NASA([300.00, 1000.00],
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[ 3.17420400E+00, 4.71590700E-03, 1.33486700E-05,
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-1.91968500E-08, 7.48756400E-12, 1.72727000E+04,
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7.55722400E+00]),
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NASA([1000.00, 5000.00],
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[ 4.44184600E+00, 7.21427100E-03, -2.49568400E-06,
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3.92056500E-10, -2.29895000E-14, 1.66422100E+04,
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-4.27520500E-01])),
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transport=gas_transport(geom='nonlinear',
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diam=3.9,
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well_depth=200.0,
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rot_relax=1.0),
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note=u'120186')
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species(name=u'N2H4',
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atoms='H:4 N:2',
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thermo=(NASA([300.00, 1000.00],
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[ 6.44260600E-02, 2.74973000E-02, -2.89945100E-05,
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1.74524000E-08, -4.42228200E-12, 1.04519200E+04,
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2.12778900E+01]),
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NASA([1000.00, 5000.00],
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[ 4.97731700E+00, 9.59551900E-03, -3.54763900E-06,
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6.12429900E-10, -4.02979500E-14, 9.34121900E+03,
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-2.96299000E+00])),
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transport=gas_transport(geom='nonlinear',
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diam=4.23,
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well_depth=205.0,
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polar=4.26,
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rot_relax=1.5),
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note=u'121286')
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species(name=u'HF',
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atoms='F:1 H:1',
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thermo=(NASA([300.00, 1000.00],
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[ 3.43799860E+00, 5.35715980E-04, -1.52296550E-06,
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1.75644910E-09, -5.78699400E-13, -3.38189720E+04,
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1.19301530E+00]),
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NASA([1000.00, 5000.00],
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[ 2.99191100E+00, 7.14894750E-04, -6.86309730E-08,
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-1.16171300E-11, 1.94123750E-15, -3.36213640E+04,
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3.81232880E+00])),
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transport=gas_transport(geom='linear',
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diam=3.148,
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well_depth=330.0,
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dipole=1.92,
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polar=2.46,
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rot_relax=1.0),
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note=u'J6/77')
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species(name=u'F',
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atoms='F:1',
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thermo=(NASA([300.00, 1000.00],
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[ 2.81287400E+00, -3.30230980E-06, -1.28973100E-06,
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1.68373650E-09, -6.45878330E-13, 8.66040190E+03,
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3.09841980E+00]),
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NASA([1000.00, 5000.00],
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[ 2.70043530E+00, -2.22931820E-04, 9.79413850E-08,
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-1.91230380E-11, 1.37681540E-15, 8.71636170E+03,
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3.80671820E+00])),
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transport=gas_transport(geom='atom',
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diam=2.75,
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well_depth=80.0),
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note=u'J9/65')
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species(name=u'SIF4',
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atoms='F:4 Si:1',
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thermo=(NASA([300.00, 1000.00],
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[ 2.18930680E+00, 3.37020070E-02, -4.67231790E-05,
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3.15846380E-08, -8.45061140E-12, -1.96032890E+05,
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1.32873080E+01]),
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NASA([1000.00, 5000.00],
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[ 1.04784730E+01, 2.85867560E-03, -1.26463140E-06,
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2.47468630E-10, -1.78242960E-14, -1.97905500E+05,
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-2.75206410E+01])),
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transport=gas_transport(geom='nonlinear',
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diam=4.88,
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well_depth=171.9,
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rot_relax=1.0),
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note=u'J6/76')
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species(name=u'SIF3',
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atoms='F:3 Si:1',
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thermo=(NASA([300.00, 1000.00],
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[ 4.66286850E+00, 1.00878780E-02, -1.80554420E-06,
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-7.76929900E-09, 4.37785180E-12, -1.21296520E+05,
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4.67296600E+00]),
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NASA([1000.00, 3000.00],
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[ 8.52478980E+00, 1.32379240E-03, -2.10427870E-07,
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-1.14950400E-10, 3.05530140E-14, -1.22352230E+05,
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-1.55023430E+01])),
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transport=gas_transport(geom='nonlinear',
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diam=4.359,
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well_depth=309.6,
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rot_relax=1.0),
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note=u'41889')
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species(name=u'SIHF3',
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atoms='F:3 H:1 Si:1',
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thermo=(NASA([300.00, 1000.00],
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[ 3.91805290E+00, 1.46391720E-02, -1.85606980E-06,
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-1.05820030E-08, 5.61754330E-12, -1.47043860E+05,
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7.02426150E+00]),
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NASA([1000.00, 3000.00],
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[ 9.36356740E+00, 2.94755590E-03, -3.57763300E-07,
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-2.85822450E-10, 6.91572860E-14, -1.48607360E+05,
|
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-2.16945290E+01])),
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transport=gas_transport(geom='nonlinear',
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diam=4.681,
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well_depth=180.8,
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rot_relax=1.0),
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note=u'41889')
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species(name=u'SIF3NH2',
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atoms='F:3 H:2 N:1 Si:1',
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thermo=(NASA([300.00, 1000.00],
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[ 6.22940300E+00, 1.77801510E-02, -2.61230430E-06,
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-1.26724350E-08, 7.04455590E-12, -1.62584890E+05,
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2.04544070E-01]),
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NASA([1000.00, 3000.00],
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[ 1.21096360E+01, 4.38328230E-03, -4.14224530E-07,
|
||||
-3.98909020E-10, 8.95895430E-14, -1.64176780E+05,
|
||||
-3.04692840E+01])),
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transport=gas_transport(geom='nonlinear',
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diam=4.975,
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well_depth=231.0,
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rot_relax=1.0),
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note=u'41889')
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species(name=u'NH3',
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atoms='H:3 N:1',
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thermo=(NASA([300.00, 1000.00],
|
||||
[ 2.20435200E+00, 1.01147600E-02, -1.46526500E-05,
|
||||
1.44723500E-08, -5.32850900E-12, -6.52548800E+03,
|
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8.12713800E+00]),
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NASA([1000.00, 5000.00],
|
||||
[ 2.46190400E+00, 6.05916600E-03, -2.00497700E-06,
|
||||
3.13600300E-10, -1.93831700E-14, -6.49327000E+03,
|
||||
7.47209700E+00])),
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transport=gas_transport(geom='nonlinear',
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||||
diam=2.92,
|
||||
well_depth=481.0,
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||||
dipole=1.47,
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rot_relax=10.0),
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note=u'121386')
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species(name=u'F3SI_NH2(S)',
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atoms='F:3 H:2 N:1 Si:1',
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thermo=(NASA([300.00, 600.00],
|
||||
[ 8.41975380E-01, 8.37104160E-03, -1.30770300E-05,
|
||||
9.75936030E-09, -2.72793800E-12, -5.24862880E+02,
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||||
-4.52726780E+00]),
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||||
NASA([600.00, 1685.00],
|
||||
[ 2.47539890E+00, 8.81121870E-04, -2.09394810E-07,
|
||||
4.27571870E-12, 1.60065640E-14, -8.12556200E+02,
|
||||
-1.21887470E+01])),
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note=u'J3/67',
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size=2.0)
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species(name=u'F2SINH(S)',
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atoms='F:2 H:1 N:1 Si:1',
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thermo=(NASA([300.00, 600.00],
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||||
[ 8.41975380E-01, 8.37104160E-03, -1.30770300E-05,
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9.75936030E-09, -2.72793800E-12, -5.24862880E+02,
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-4.52726780E+00]),
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NASA([600.00, 1685.00],
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||||
[ 2.47539890E+00, 8.81121870E-04, -2.09394810E-07,
|
||||
4.27571870E-12, 1.60065640E-14, -8.12556200E+02,
|
||||
-1.21887470E+01])),
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note=u'J3/67',
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size=2.0)
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species(name=u'H2NFSINH(S)',
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atoms='F:1 H:3 N:2 Si:1',
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||||
thermo=(NASA([300.00, 600.00],
|
||||
[ 8.41975380E-01, 8.37104160E-03, -1.30770300E-05,
|
||||
9.75936030E-09, -2.72793800E-12, -5.24862880E+02,
|
||||
-4.52726780E+00]),
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||||
NASA([600.00, 1685.00],
|
||||
[ 2.47539890E+00, 8.81121870E-04, -2.09394810E-07,
|
||||
4.27571870E-12, 1.60065640E-14, -8.12556200E+02,
|
||||
-1.21887470E+01])),
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||||
note=u'J3/67',
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||||
size=2.0)
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||||
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species(name=u'HN(FSINH)2(S)',
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atoms='F:2 H:3 N:3 Si:2',
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||||
thermo=(NASA([300.00, 600.00],
|
||||
[ 8.41975380E-01, 8.37104160E-03, -1.30770300E-05,
|
||||
9.75936030E-09, -2.72793800E-12, -5.24862880E+02,
|
||||
-4.52726780E+00]),
|
||||
NASA([600.00, 1685.00],
|
||||
[ 2.47539890E+00, 8.81121870E-04, -2.09394810E-07,
|
||||
4.27571870E-12, 1.60065640E-14, -8.12556200E+02,
|
||||
-1.21887470E+01])),
|
||||
note=u'J3/67',
|
||||
size=4.0)
|
||||
species(name=u'HN_SIF(S)',
|
||||
atoms='F:1 H:1 N:1 Si:1',
|
||||
thermo=(NASA([300.00, 600.00],
|
||||
[ 8.4197538E-01, 8.3710416E-03, -1.3077030E-05,
|
||||
9.7593603E-09, -2.7279380E-12, -5.2486288E+02,
|
||||
-4.5272678E+00]),
|
||||
NASA([600.00, 1685.00],
|
||||
[ 2.4753989E+00, 8.8112187E-04, -2.0939481E-07,
|
||||
4.2757187E-12, 1.6006564E-14, -8.1255620E+02,
|
||||
-1.2188747E+01])),
|
||||
note=u'J3/67',
|
||||
size=2.0)
|
||||
species(name=u'HN_NH2(S)',
|
||||
atoms='H:3 N:2',
|
||||
thermo=(NASA([300.00, 600.00],
|
||||
[ 8.4197538E-01, 8.3710416E-03, -1.3077030E-05,
|
||||
9.7593603E-09, -2.7279380E-12, -5.2486288E+02,
|
||||
-4.5272678E+00]),
|
||||
NASA([600.00, 1685.00],
|
||||
[ 2.4753989E+00, 8.8112187E-04, -2.0939481E-07,
|
||||
4.2757187E-12, 1.6006564E-14, -8.1255620E+02,
|
||||
-1.2188747E+01])),
|
||||
note=u'J3/67',
|
||||
size=2.0)
|
||||
species(name=u'SI(D)',
|
||||
atoms='Si:1',
|
||||
thermo=(NASA([300.00, 600.00],
|
||||
[ 8.4197538E-01, 8.3710416E-03, -1.3077030E-05,
|
||||
9.7593603E-09, -2.7279380E-12, -5.2486288E+02,
|
||||
-4.5272678E+00]),
|
||||
NASA([600.00, 1685.00],
|
||||
[ 2.4753989E+00, 8.8112187E-04, -2.0939481E-07,
|
||||
4.2757187E-12, 1.6006564E-14, -8.1255620E+02,
|
||||
-1.2188747E+01])),
|
||||
note=u'J3/67')
|
||||
species(name=u'N(D)',
|
||||
atoms='N:1',
|
||||
thermo=(NASA([300.00, 600.00],
|
||||
[ 8.4197538E-01, 8.3710416E-03, -1.3077030E-05,
|
||||
9.7593603E-09, -2.7279380E-12, -5.2486288E+02,
|
||||
-4.5272678E+00]),
|
||||
NASA([600.00, 1685.00],
|
||||
[ 2.4753989E+00, 8.8112187E-04, -2.0939481E-07,
|
||||
4.2757187E-12, 1.6006564E-14, -8.1255620E+02,
|
||||
-1.2188747E+01])),
|
||||
note=u'J3/67')
|
||||
#-------------------------------------------------------------------------------
|
||||
# Reaction data
|
||||
#-------------------------------------------------------------------------------
|
||||
|
||||
# Reaction 1
|
||||
three_body_reaction('H + H + M <=> H2 + M', [1.000000e+18, -1.0, 0.0],
|
||||
efficiencies='H2:0.0',
|
||||
id='gas-1')
|
||||
|
||||
# Reaction 2
|
||||
reaction('H + H + H2 <=> H2 + H2', [9.200000e+16, -0.6, 0.0],
|
||||
id='gas-2')
|
||||
|
||||
# Reaction 3
|
||||
reaction('NH + N <=> N2 + H', [3.000000e+13, 0.0, 0.0],
|
||||
id='gas-3')
|
||||
|
||||
# Reaction 4
|
||||
reaction('NH + H <=> N + H2', [1.000000e+14, 0.0, 0.0],
|
||||
id='gas-4')
|
||||
|
||||
# Reaction 5
|
||||
reaction('NH2 + H <=> NH + H2', [6.920000e+13, 0.0, 3650.0],
|
||||
id='gas-5')
|
||||
|
||||
# Reaction 6
|
||||
reaction('NH3 + H <=> NH2 + H2', [6.360000e+05, 2.39, 10171.0],
|
||||
id='gas-6')
|
||||
|
||||
# Reaction 7
|
||||
reaction('NNH <=> N2 + H', [1.000000e+04, 0.0, 0.0],
|
||||
id='gas-7')
|
||||
|
||||
# Reaction 8
|
||||
reaction('NNH + H <=> N2 + H2', [1.000000e+14, 0.0, 0.0],
|
||||
id='gas-8')
|
||||
|
||||
# Reaction 9
|
||||
reaction('NNH + NH2 <=> N2 + NH3', [5.000000e+13, 0.0, 0.0],
|
||||
id='gas-9')
|
||||
|
||||
# Reaction 10
|
||||
reaction('NNH + NH <=> N2 + NH2', [5.000000e+13, 0.0, 0.0],
|
||||
id='gas-10')
|
||||
|
||||
# Reaction 11
|
||||
reaction('NH2 + NH <=> N2H2 + H', [5.000000e+13, 0.0, 0.0],
|
||||
id='gas-11')
|
||||
|
||||
# Reaction 12
|
||||
reaction('NH + NH <=> N2 + H + H', [2.540000e+13, 0.0, 0.0],
|
||||
id='gas-12')
|
||||
|
||||
# Reaction 13
|
||||
reaction('NH2 + N <=> N2 + H + H', [7.200000e+13, 0.0, 0.0],
|
||||
id='gas-13')
|
||||
|
||||
# Reaction 14
|
||||
three_body_reaction('N2H2 + M <=> NNH + H + M', [5.000000e+16, 0.0, 50000.0],
|
||||
efficiencies='H2:2.0 N2:2.0',
|
||||
id='gas-14')
|
||||
|
||||
# Reaction 15
|
||||
reaction('N2H2 + H <=> NNH + H2', [5.000000e+13, 0.0, 1000.0],
|
||||
id='gas-15')
|
||||
|
||||
# Reaction 16
|
||||
reaction('N2H2 + NH <=> NNH + NH2', [1.000000e+13, 0.0, 1000.0],
|
||||
id='gas-16')
|
||||
|
||||
# Reaction 17
|
||||
reaction('N2H2 + NH2 <=> NH3 + NNH', [1.000000e+13, 0.0, 1000.0],
|
||||
id='gas-17')
|
||||
|
||||
# Reaction 18
|
||||
reaction('NH2 + NH2 <=> N2H2 + H2', [5.000000e+11, 0.0, 0.0],
|
||||
id='gas-18')
|
||||
|
||||
# Reaction 19
|
||||
three_body_reaction('NH3 + M <=> NH2 + H + M', [1.400000e+16, 0.0, 90600.0],
|
||||
id='gas-19')
|
||||
|
||||
# Reaction 20
|
||||
reaction('N2H3 + H <=> NH2 + NH2', [1.600000e+12, 0.0, 0.0],
|
||||
id='gas-20')
|
||||
|
||||
# Reaction 21
|
||||
three_body_reaction('N2H3 + M <=> N2H2 + H + M', [3.500000e+16, 0.0, 46000.0],
|
||||
id='gas-21')
|
||||
|
||||
# Reaction 22
|
||||
reaction('N2H3 + NH <=> NH2 + N2H2', [2.000000e+13, 0.0, 0.0],
|
||||
id='gas-22')
|
||||
|
||||
# Reaction 23
|
||||
three_body_reaction('NH2 + NH2 + M <=> N2H4 + M', [3.000000e+20, -1.0, 0.0],
|
||||
id='gas-23')
|
||||
|
||||
# Reaction 24
|
||||
reaction('H + N2H4 <=> H2 + N2H3', [1.300000e+13, 0.0, 2500.0],
|
||||
id='gas-24')
|
||||
|
||||
# Reaction 25
|
||||
reaction('NH2 + N2H4 <=> NH3 + N2H3', [3.900000e+12, 0.0, 1500.0],
|
||||
id='gas-25')
|
||||
|
||||
# Reaction 26
|
||||
three_body_reaction('NH + H + M <=> NH2 + M', [2.000000e+16, -0.5, 0.0],
|
||||
id='gas-26')
|
||||
|
||||
# Reaction 27
|
||||
reaction('NH2 + NH2 <=> NH3 + NH', [5.000000e+12, 0.0, 10000.0],
|
||||
id='gas-27')
|
||||
|
||||
# Reaction 28
|
||||
reaction('F + NH3 <=> NH2 + HF', [4.270000e+11, 0.5, 800.0],
|
||||
id='gas-28')
|
||||
|
||||
# Reaction 29
|
||||
reaction('SIF4 <=> SIF3 + F', [3.000000e+12, 0.0, 147170.0],
|
||||
id='gas-29')
|
||||
|
||||
# Reaction 30
|
||||
reaction('H + SIF4 <=> HF + SIF3', [1.000000e+13, 0.0, 50000.0],
|
||||
id='gas-30')
|
||||
|
||||
# Reaction 31
|
||||
reaction('NH2 + SIF4 <=> SIF3NH2 + F', [1.000000e+11, 0.0, 40950.0],
|
||||
id='gas-31')
|
||||
|
||||
# Reaction 32
|
||||
reaction('NH3 + SIF3 <=> SIF3NH2 + H', [1.000000e+11, 0.0, 5000.0],
|
||||
id='gas-32')
|
||||
|
||||
# Reaction 33
|
||||
reaction('NH3 + SIF3 <=> SIHF3 + NH2', [1.000000e+11, 0.0, 10000.0],
|
||||
id='gas-33')
|
||||
|
||||
# SI3N4 Reaction 1
|
||||
surface_reaction('F3SI_NH2(S) => F2SINH(S) + HF', [1.000000e+05, 0.0, 0.0],
|
||||
id='SI3N4-1')
|
||||
|
||||
# SI3N4 Reaction 2
|
||||
surface_reaction('NH3 + F2SINH(S) => H2NFSINH(S) + HF', [7.562000e+08, 0.5, 0.0],
|
||||
id='SI3N4-2')
|
||||
|
||||
# SI3N4 Reaction 3
|
||||
surface_reaction('H2NFSINH(S) + F2SINH(S) => HN(FSINH)2(S) + HF', [1.000000e+15, 0.0, 0.0],
|
||||
id='SI3N4-3')
|
||||
|
||||
# SI3N4 Reaction 4
|
||||
surface_reaction('NH3 + HN_SIF(S) => HN_NH2(S) + SI(D) + HF',[7.560000e+8, 0.5, 0.0],
|
||||
id = 'SI3N4-4')
|
||||
|
||||
# SI3N4 Reaction 5
|
||||
surface_reaction('SIF4 + HN_NH2(S) => F3SI_NH2(S) + N(D) + HF',[3.100000e+8, 0.5, 0.0],
|
||||
id = 'SI3N4-5')
|
||||
|
||||
# SI3N4 Reaction 6
|
||||
surface_reaction('HN(FSINH)2(S) + F2SINH(S) => 3 HN_SIF(S) + N(D) + HF',[1.000000e+15, 0.0, 0.0],
|
||||
id = 'SI3N4-6')
|
||||
Loading…
Add table
Reference in a new issue