174 lines
6.5 KiB
Text
174 lines
6.5 KiB
Text
#
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#
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#
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#
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units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol")
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ideal_gas(name = "soot",
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elements = " H O C ",
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species = """ H H2 C6H5 A1C2HJ2 C10H7J1 C10H7J2 A2CH2-1 A2CH2-2 BIN5 BIN6
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""",
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reactions = "all",
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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 = "H",
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atoms = " H: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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2.547162000E+04, -4.601176000E-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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2.547162000E+04, -4.601176000E-01] )
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),
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note = "120186"
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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( [ 300.00, 1000.00], [ 3.298124000E+00, 8.249441000E-04,
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-8.143015000E-07, -9.475434000E-11, 4.134872000E-13,
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-1.012520900E+03, -3.294094000E+00] ),
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NASA( [ 1000.00, 5000.00], [ 2.991423000E+00, 7.000644000E-04,
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-5.633828000E-08, -9.231578000E-12, 1.582751900E-15,
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-8.350340000E+02, -1.355110100E+00] )
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),
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note = "121286"
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)
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species(name = "C6H5",
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atoms = " C:6 H:5 ",
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thermo = (
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NASA( [ 300.00, 1401.00], [ -4.793638380E+00, 6.412562610E-02,
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-5.630883460E-05, 2.506284170E-08, -4.436807660E-12,
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3.979406320E+04, 4.470408790E+01] ),
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NASA( [ 1401.00, 5000.00], [ 1.391132310E+01, 1.445104770E-02,
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-4.976431430E-06, 7.763502000E-10, -4.520096990E-14,
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3.393708880E+04, -5.356390960E+01] )
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),
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note = "HR 4/99 BLYP00"
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)
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species(name = "A1C2HJ2",
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atoms = " C:8 H:5 ",
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thermo = (
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NASA( [ 300.00, 1403.00], [ -1.499297380E+00, 7.018914960E-02,
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-6.294299100E-05, 2.850738270E-08, -5.111373130E-12,
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6.594948230E+04, 3.158383590E+01] ),
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NASA( [ 1403.00, 5000.00], [ 1.883703820E+01, 1.524455220E-02,
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-5.224695960E-06, 8.125188740E-10, -4.720451780E-14,
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5.968219960E+04, -7.491075920E+01] )
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),
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note = "HR 6/99 BLYP00"
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)
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species(name = "C10H7J1",
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atoms = " C:10 H:7 ",
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thermo = (
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NASA( [ 300.00, 1401.00], [ -7.742694270E+00, 1.042209410E-01,
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-9.250768990E-05, 4.124035440E-08, -7.281996430E-12,
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4.720571550E+04, 5.864848150E+01] ),
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NASA( [ 1401.00, 5000.00], [ 2.321348370E+01, 2.192451320E-02,
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-7.578010310E-06, 1.185265640E-09, -6.913694060E-14,
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3.754562740E+04, -1.039113780E+02] )
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),
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note = "TB 1/99 BLYP00"
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)
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species(name = "C10H7J2",
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atoms = " C:10 H:7 ",
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thermo = (
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NASA( [ 300.00, 1401.00], [ -7.718983950E+00, 1.042758540E-01,
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-9.267416540E-05, 4.137673460E-08, -7.317379310E-12,
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4.732258710E+04, 5.845969820E+01] ),
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NASA( [ 1401.00, 5000.00], [ 2.323565500E+01, 2.191685750E-02,
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-7.577776120E-06, 1.185474560E-09, -6.915887670E-14,
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3.766623060E+04, -1.040742000E+02] )
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),
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note = "TB 1/99 BLYP00"
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)
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species(name = "A2CH2-1",
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atoms = " C:11 H:9 ",
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thermo = (
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NASA( [ 300.00, 1393.00], [ -9.425613210E+00, 1.269562970E-01,
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-1.192532180E-04, 5.698891640E-08, -1.078178480E-11,
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2.903418510E+04, 6.567505200E+01] ),
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NASA( [ 1393.00, 5000.00], [ 2.675911430E+01, 2.669443660E-02,
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-9.346725120E-06, 1.474113010E-09, -8.646945730E-14,
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1.791637080E+04, -1.232913720E+02] )
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),
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note = "HR 6/99 BLYP "
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)
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species(name = "A2CH2-2",
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atoms = " C:11 H:9 ",
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thermo = (
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NASA( [ 300.00, 1393.00], [ -9.371639160E+00, 1.273376200E-01,
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-1.203193190E-04, 5.786705340E-08, -1.101076650E-11,
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2.912242350E+04, 6.530015800E+01] ),
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NASA( [ 1393.00, 5000.00], [ 2.678379930E+01, 2.670917350E-02,
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-9.359728130E-06, 1.476968370E-09, -8.666913390E-14,
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1.803615800E+04, -1.233920420E+02] )
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),
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note = "HR 6/99 BLYP "
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)
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species(name = "BIN5",
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atoms = " C:388 H:144 ",
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thermo = (
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NASA( [ 300.00, 1401.00], [ -1.297589800E+01, 1.637900640E-01,
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-1.438511660E-04, 6.310579150E-08, -1.095680470E-11,
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2.488663990E+04, 7.949504740E+01] ),
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NASA( [ 1401.00, 5000.00], [ 3.658396770E+01, 3.367641020E-02,
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-1.167839380E-05, 1.830774660E-09, -1.069637770E-13,
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9.298094830E+03, -1.812720700E+02] )
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),
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note = "PYRENE"
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)
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species(name = "BIN6",
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atoms = " C:778 H:264 ",
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thermo = (
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NASA( [ 300.00, 1401.00], [ -1.297589800E+01, 1.637900640E-01,
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-1.438511660E-04, 6.310579150E-08, -1.095680470E-11,
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2.488663990E+04, 7.949504740E+01] ),
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NASA( [ 1401.00, 5000.00], [ 3.658396770E+01, 3.367641020E-02,
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-1.167839380E-05, 1.830774660E-09, -1.069637770E-13,
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9.298094830E+03, -1.812720700E+02] )
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),
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note = "PYRENE"
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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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reaction( "C6H5 + BIN5 => 0.984615 BIN5 + 0.0153846 BIN6 + 1.0769 H2 + H", [5.62000E+12, 0.5, 0])
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# Reaction 2
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reaction( "A1C2HJ2 + BIN5 => 0.979487 BIN5 + 0.0205128 BIN6 + 0.7692 H2 + H", [5.10000E+12, 0.5, 0])
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# Reaction 3
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reaction( "C10H7J1 + BIN5 => 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H", [4.72000E+12, 0.5, 0])
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# Reaction 4
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reaction( "C10H7J2 + BIN5 => 0.974359 BIN5 + 0.025641 BIN6 + 1.4615 H2 + H", [4.72000E+12, 0.5, 0])
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# Reaction 5
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reaction( "A2CH2-1 + BIN5 => 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H", [4.56000E+12, 0.5, 0])
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# Reaction 6
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reaction( "A2CH2-2 + BIN5 => 0.971795 BIN5 + 0.0282051 BIN6 + 2.3077 H2 + H", [4.56000E+12, 0.5, 0])
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