added test of extensions for large molecules as implemented in the MIT soot mechanism.
This commit is contained in:
Dave Goodwin
parent
91e0166c57
commit
45c5ab1f98
4 changed files with 276 additions and 2 deletions
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@ -8,6 +8,7 @@ echo "***************************************************"
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echo " "
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BINDIR=@buildbin@
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CK2CTI=$BINDIR/ck2cti
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echo "Test 1: Converting file gri30.inp..."
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$CK2CTI -i ./gri30.inp -id gri30 -tr ./gri30_tran.dat
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#
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# strip out variably dated stuff
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@ -27,9 +28,38 @@ retnStat=$?
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#
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if [ $retnStat = "0" ]
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then
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echo "successful diff comparison on ck2cti test"
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echo "successful diff comparison on ck2cti test (gri30.inp)"
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else
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echo "unsuccessful diff comparison on ck2cti test"
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echo "unsuccessful diff comparison on ck2cti test (gri30.inp)"
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fi
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echo
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echo "Test 2: Converting file soot.inp..."
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echo " This tests handling of extensions to the Chemkin input file format"
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echo " to handle very large molecules and non-integral stoichiometric"
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echo " coefficients..."
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echo
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$CK2CTI -i ./soot.inp -id soot -t ./therm_soot.dat
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#
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# strip out variably dated stuff
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#
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cat soot.cti | sed '1,5s/^#.*$/#/' > soota.cti
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#
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# Change all 3 character exponent expressions starting with 0
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# into 2 character exponent expressions
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# (MSVC++ defaults to 3, and I can't figure out how to change
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# this behavior).
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#
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../../bin/exp3to2.sh soota.cti > sootb.cti
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#
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#
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diff sootb.cti soot_blessed.cti > diff_soot.out
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retnStat=$?
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#
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if [ $retnStat = "0" ]
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then
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echo "successful diff comparison on ck2cti test (soot.inp)"
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else
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echo "unsuccessful diff comparison on ck2cti test (soot.inp)"
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fi
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echo
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23
test_problems/ck2cti_test/soot.inp
Normal file
23
test_problems/ck2cti_test/soot.inp
Normal file
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@ -0,0 +1,23 @@
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! This artificial reaction mechanism is extracted from the MIT soot
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! mechanism of Prof. Jack Howard. This is used to test Cantera's
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! ability to handle the extensions to the Chemkin format used to
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! specify very large molecules, and also to test the parsing of
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! non-integral stoichiometric coefficients.
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!
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ELEMENTS H O C END
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SPECIES
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H H2 C6H5 A1C2HJ2 C10H7J1 C10H7J2 A2CH2-1 A2CH2-2 BIN5 BIN6
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END
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!
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! Rate coefficients in form k=A·Tn·exp(-E/RT)
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! Units: moles, ccm, seconds, Kelvins and calories per mole)
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!
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!
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REACTIONS
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C6H5+BIN5=>.9846153846BIN5+.0153846154BIN6+ 1.0769H2+H .562E+13 .500 .0
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A1C2HJ2+BIN5=>.9794871795BIN5+.0205128205BIN6+ .7692H2+H .510E+13 .500 .0
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C10H7J1+BIN5=>.9743589744BIN5+.0256410256BIN6+ 1.4615H2+H .472E+13 .500 .0
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C10H7J2+BIN5=>.9743589744BIN5+.0256410256BIN6+ 1.4615H2+H .472E+13 .500 .0
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A2CH2-1+BIN5=>.9717948718BIN5+.0282051282BIN6+ 2.3077H2+H .456E+13 .500 .0
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A2CH2-2+BIN5=>.9717948718BIN5+.0282051282BIN6+ 2.3077H2+H .456E+13 .500 .0
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END
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174
test_problems/ck2cti_test/soot_blessed.cti
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174
test_problems/ck2cti_test/soot_blessed.cti
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@ -0,0 +1,174 @@
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#
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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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47
test_problems/ck2cti_test/therm_soot.dat
Normal file
47
test_problems/ck2cti_test/therm_soot.dat
Normal file
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@ -0,0 +1,47 @@
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THERMO
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300.000 1000.000 5000.000
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H 120186H 1 G 0300.00 5000.00 1000.00 1
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0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
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0.02547162E+06-0.04601176E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
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0.00000000E+00 0.00000000E+00 0.02547162E+06-0.04601176E+01 4
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H2 121286H 2 G 0300.00 5000.00 1000.00 1
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0.02991423E+02 0.07000644E-02-0.05633828E-06-0.09231578E-10 0.15827519E-14 2
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-0.08350340E+04-0.13551101E+01 0.03298124E+02 0.08249441E-02-0.08143015E-05 3
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-0.09475434E-09 0.04134872E-11-0.10125209E+04-0.03294094E+02 4
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C6H5 HR 4/99 BLYP00C 6H 5 0 0G 300.000 5000.000 1401.000 01
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1.39113231E+01 1.44510477E-02-4.97643143E-06 7.76350200E-10-4.52009699E-14 2
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3.39370888E+04-5.35639096E+01-4.79363838E+00 6.41256261E-02-5.63088346E-05 3
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2.50628417E-08-4.43680766E-12 3.97940632E+04 4.47040879E+01 4
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A1C2HJ2 HR 6/99 BLYP00C 8H 5 0 0G 300.000 5000.000 1403.000 01
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1.88370382E+01 1.52445522E-02-5.22469596E-06 8.12518874E-10-4.72045178E-14 2
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5.96821996E+04-7.49107592E+01-1.49929738E+00 7.01891496E-02-6.29429910E-05 3
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2.85073827E-08-5.11137313E-12 6.59494823E+04 3.15838359E+01 4
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C10H7J1 TB 1/99 BLYP00C 10H 7 0 0G 300.000 5000.000 1401.000 01
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2.32134837E+01 2.19245132E-02-7.57801031E-06 1.18526564E-09-6.91369406E-14 2
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3.75456274E+04-1.03911378E+02-7.74269427E+00 1.04220941E-01-9.25076899E-05 3
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4.12403544E-08-7.28199643E-12 4.72057155E+04 5.86484815E+01 4
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C10H7J2 TB 1/99 BLYP00C 10H 7 0 0G 300.000 5000.000 1401.000 01
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2.32356550E+01 2.19168575E-02-7.57777612E-06 1.18547456E-09-6.91588767E-14 2
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3.76662306E+04-1.04074200E+02-7.71898395E+00 1.04275854E-01-9.26741654E-05 3
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4.13767346E-08-7.31737931E-12 4.73225871E+04 5.84596982E+01 4
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A2CH2-1 HR 6/99 BLYP C 11H 9 0 0G 300.000 5000.000 1393.000 11
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2.67591143E+01 2.66944366E-02-9.34672512E-06 1.47411301E-09-8.64694573E-14 2
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1.79163708E+04-1.23291372E+02-9.42561321E+00 1.26956297E-01-1.19253218E-04 3
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5.69889164E-08-1.07817848E-11 2.90341851E+04 6.56750520E+01 4
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A2CH2-2 HR 6/99 BLYP C 11H 9 0 0G 300.000 5000.000 1393.000 11
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2.67837993E+01 2.67091735E-02-9.35972813E-06 1.47696837E-09-8.66691339E-14 2
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1.80361580E+04-1.23392042E+02-9.37163916E+00 1.27337620E-01-1.20319319E-04 3
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5.78670534E-08-1.10107665E-11 2.91224235E+04 6.53001580E+01 4
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BIN5 PYRENE C 0H 0 0 0G 300.000 5000.000 1401.000 01C 388H 144
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3.65839677E+01 3.36764102E-02-1.16783938E-05 1.83077466E-09-1.06963777E-13 2
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9.29809483E+03-1.81272070E+02-1.29758980E+01 1.63790064E-01-1.43851166E-04 3
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6.31057915E-08-1.09568047E-11 2.48866399E+04 7.94950474E+01 4
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BIN6J PYRENEJ1 C 0H 0 0 0G 300.000 5000.000 1401.000 01C 778H 263
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3.63345177E+01 3.13968020E-02-1.09044660E-05 1.71125597E-09-1.00056355E-13 2
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4.05143093E+04-1.77494305E+02-1.20603441E+01 1.59247554E-01-1.41562602E-04 3
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6.26071650E-08-1.09305161E-11 5.56473533E+04 7.68451211E+01 4
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BIN6 PYRENE C 0H 0 0 0G 300.000 5000.000 1401.000 01C 778H 264
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3.65839677E+01 3.36764102E-02-1.16783938E-05 1.83077466E-09-1.06963777E-13 2
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9.29809483E+03-1.81272070E+02-1.29758980E+01 1.63790064E-01-1.43851166E-04 3
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6.31057915E-08-1.09568047E-11 2.48866399E+04 7.94950474E+01 4
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END
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