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[Test] Remove unused files from test_problems directory

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This commit is contained in:
Ray Speth 2016-11-14 00:16:34 -05:00
parent 0d241fd64a
commit 5861bc174d
17 changed files with 20 additions and 8793 deletions
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228
test_problems/ChemEquil_ionizedGas/air_below6000K.xml
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@ -1,228 +0,0 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase air_below6000K -->
<phase dim="3" id="air_below6000K">
<elementArray datasrc="elements.xml">N O E </elementArray>
<speciesArray datasrc="#species_data">N2 O2 N O NO NO+ Electron N+ O+ N2+ O2+ </speciesArray>
<reactionArray datasrc="#reaction_data"/>
<state>
<temperature units="K">298.14999999999998</temperature>
<pressure units="Pa">101325.0</pressure>
<moleFractions>N2:0.78847, O2:0.21153</moleFractions>
</state>
<thermo model="IdealGas"/>
<kinetics model="GasKinetics"/>
<transport model="None"/>
</phase>
<!-- species definitions -->
<speciesData id="species_data">
<!-- species Electron -->
<species name="Electron">
<atomArray>E:1 </atomArray>
<note>gas L10/92</note>
<charge>-1</charge>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, -7.453750000E+02, -1.172469020E+01</floatArray>
</NASA>
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, -7.453750000E+02, -1.172469020E+01</floatArray>
</NASA>
</thermo>
</species>
<!-- species N -->
<species name="N">
<atomArray>N:1 </atomArray>
<note>L 6/88</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 5.610463780E+04, 4.193909320E+00</floatArray>
</NASA>
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.415942930E+00, 1.748906000E-04, -1.190236670E-07, 3.022623870E-11,
-2.036097900E-15, 5.613377480E+04, 4.649609860E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species N+ -->
<species name="N+">
<atomArray>E:-1 N:1 </atomArray>
<note>L 7/88</note>
<charge>1</charge>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.802694450E+00, -1.447589110E-03, 2.771183800E-06, -2.401873520E-09,
7.808399310E-13, 2.255752440E+05, 3.578778350E+00</floatArray>
</NASA>
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.511129670E+00, 3.464417510E-06, -1.594269380E-08, 7.248656630E-12,
-6.445014260E-16, 2.256243400E+05, 4.927676610E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species NO -->
<species name="NO">
<atomArray>O:1 N:1 </atomArray>
<note>TPIS89</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
4.218598960E+00, -4.639881240E-03, 1.104430490E-05, -9.340555070E-09,
2.805548740E-12, 9.845099640E+03, 2.280610010E+00</floatArray>
</NASA>
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.260712340E+00, 1.191011350E-03, -4.291226460E-07, 6.944814630E-11,
-4.032956810E-15, 9.921431320E+03, 6.369005180E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species NO+ -->
<species name="NO+">
<atomArray>E:-1 O:1 N:1 </atomArray>
<note>TPIS89</note>
<charge>1</charge>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.693012310E+00, -1.342291580E-03, 2.673433950E-06, -1.026093080E-09,
-6.956104920E-14, 1.181030550E+05, 3.091266980E+00</floatArray>
</NASA>
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.945877020E+00, 1.403252600E-03, -4.955031960E-07, 7.959489730E-11,
-4.720766680E-15, 1.182443400E+05, 6.706446410E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species N2 -->
<species name="N2">
<atomArray>N:2 </atomArray>
<note>TPIS78</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.531005280E+00, -1.236609870E-04, -5.029994370E-07, 2.435306120E-09,
-1.408812350E-12, -1.046976280E+03, 2.967474680E+00</floatArray>
</NASA>
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.952576260E+00, 1.396900570E-03, -4.926316910E-07, 7.860103670E-11,
-4.607553210E-15, -9.239486450E+02, 5.871892520E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species N2+ -->
<species name="N2+">
<atomArray>E:-1 N:2 </atomArray>
<note>TPIS89</note>
<charge>1</charge>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.775407110E+00, -2.064591570E-03, 4.757523010E-06, -3.156642280E-09,
6.705099730E-13, 1.804811150E+05, 2.693221860E+00</floatArray>
</NASA>
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.586613630E+00, 2.530719490E-04, 1.847782140E-07, -4.552572230E-11,
3.268180290E-15, 1.803909940E+05, 3.095841500E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species O -->
<species name="O">
<atomArray>O:1 </atomArray>
<note>L 1/90</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09,
2.112659710E-12, 2.912225920E+04, 2.051933460E+00</floatArray>
</NASA>
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.543636970E+00, -2.731624860E-05, -4.190295200E-09, 4.954818450E-12,
-4.795536940E-16, 2.922601200E+04, 4.922294570E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species O+ -->
<species name="O+">
<atomArray>E:-1 O:1 </atomArray>
<note>L 1/90</note>
<charge>1</charge>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 1.879352910E+05, 4.393376890E+00</floatArray>
</NASA>
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
2.487733170E+00, 2.176600160E-05, -1.089558060E-08, 1.259092120E-12,
1.373167200E-16, 1.879399650E+05, 4.461340910E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species O2 -->
<species name="O2">
<atomArray>O:2 </atomArray>
<note>TPIS89</note>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.782456360E+00, -2.996734150E-03, 9.847302000E-06, -9.681295080E-09,
3.243728360E-12, -1.063943560E+03, 3.657675730E+00</floatArray>
</NASA>
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.660960830E+00, 6.563655230E-04, -1.411494850E-07, 2.057976580E-11,
-1.299132480E-15, -1.215977250E+03, 3.415361840E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species O2+ -->
<species name="O2+">
<atomArray>E:-1 O:2 </atomArray>
<note>TPIS89</note>
<charge>1</charge>
<thermo>
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
<floatArray name="coeffs" size="7">
4.610171670E+00, -6.359519520E-03, 1.424256240E-05, -1.209979230E-08,
3.709568780E-12, 1.397422290E+05, -2.013268740E-01</floatArray>
</NASA>
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
<floatArray name="coeffs" size="7">
3.316759220E+00, 1.115222440E-03, -3.834925560E-07, 5.727846870E-11,
-2.776483810E-15, 1.398768230E+05, 5.447264760E+00</floatArray>
</NASA>
</thermo>
</species>
</speciesData>
<reactionData id="reaction_data"/>
</ctml>

2
test_problems/ChemEquil_ionizedGas/ionizedGasEquil.cpp
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@ -12,7 +12,7 @@ int main(int argc, char** argv)
#endif
try {
suppress_deprecation_warnings();
IdealGasPhase* gas = new IdealGasMix("air_below6000K.xml","air_below6000K");
IdealGasPhase* gas = new IdealGasMix("air_below6000K.cti","air_below6000K");
vector_fp IndVar2(6, 0.0);
IndVar2[0] = 1.5E5;

2941
test_problems/VCSnonideal/NaCl_equil/good_dout.txt
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File diff suppressed because it is too large Load diff

2934
test_problems/VCSnonideal/NaCl_equil/good_dout_dm.txt
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File diff suppressed because it is too large Load diff

419
test_problems/VPsilane_test/output_debug_blessed.txt
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@ -1,419 +0,0 @@
**** WARNING ****
For species SI2H6, discontinuity in s/R detected at Tmid = 1000
Value computed using low-temperature polynomial: 49.5493.
Value computed using high-temperature polynomial: 49.7214.
**** WARNING ****
For species SI3H8, discontinuity in s/R detected at Tmid = 1000
Value computed using low-temperature polynomial: 65.9731.
Value computed using high-temperature polynomial: 66.2781.
**** WARNING ****
For species SI2, discontinuity in s/R detected at Tmid = 1000
Value computed using low-temperature polynomial: 32.8813.
Value computed using high-temperature polynomial: 32.9489.
setInitialMoles: Estimated Mole Fractions
Temperature = 1500
Pressure = 100
H2 0.99668
H 9.8681e-23
HE 0
SIH4 9.8681e-23
SI 9.7694e-07
SIH 9.6727e-09
SIH2 9.6727e-09
SIH3 9.7704e-19
H3SISIH 9.722e-19
SI2H6 4.8847e-15
H2SISIH2 4.7885e-07
SI3H8 1.3125e-22
SI2 9.6727e-05
SI3 0.0032242
Element_Name ElementGoal ElementMF
Si 0.0049261 0.0049261
H 0.99507 0.99507
He 0 4.9261e-33
isp = 0, H2
isp = 13, SI3
isp = 2, HE
Pressure = 100
Temperature = 1500
id Name MF mu/RT
0 H2 0.99668 -25.526
1 H 1e-20 -51.327
2 HE 1e-08 -42.537
3 SIH4 1e-20 -80.97
4 SI 9.7694e-07 -6.913
5 SIH 9.6727e-09 -19.865
6 SIH2 9.6727e-09 -32.567
7 SIH3 9.7704e-19 -63.745
8 H3SISIH 9.722e-19 -66.701
9 SI2H6 4.8847e-15 -77.664
10 H2SISIH2 4.7885e-07 -43.018
11 SI3H8 1e-20 -101.54
12 SI2 9.6727e-05 -0.076187
13 SI3 0.0032242 0.33867
id CompSpecies ChemPot EstChemPot Diff
0 H2 -25.526 -25.526 0
1 SI3 0.33867 0.33867 0
2 HE -42.537 -42.537 0
id ElName Lambda_RT
0 Si 0.11289
1 H -12.763
2 He -42.537
estimateEP_Brinkley::
temp = 1500
pres = 100
Initial mole numbers and mu_SS:
Name MoleNum mu_SS actCoeff
H2 0.99668 -25.523 1
H 1e-20 -5.2748 1
HE 1e-08 -24.116 1
SIH4 1e-20 -34.919 1
SI 9.7694e-07 6.9258 1
SIH 9.6727e-09 -1.4113 1
SIH2 9.6727e-09 -14.113 1
SIH3 9.7704e-19 -22.275 1
H3SISIH 9.722e-19 -25.226 1
SI2H6 4.8847e-15 -44.712 1
H2SISIH2 4.7885e-07 -28.466 1
SI3H8 1e-20 -55.486 1
SI2 9.6727e-05 9.1674 1
SI3 0.0032242 6.0757 1
Initial n_t = 1.0017
Comparison of Goal Element Abundance with Initial Guess:
eName eCurrent eGoal
Si 0.0098681 0.0049261
H 1.9934 0.99507
He 1e-08 0
START ITERATION 0:
Species: Calculated_Moles Calculated_Mole_Fraction
H2: 0.99839 0.99497
H: 0.00056051 0.00055859
HE: 4.1247e-77 4.1106e-77
SIH4: 1.1034e-07 1.0996e-07
SI: 0.0011014 0.0010976
SIH: 1.3173e-05 1.3128e-05
SIH2: 1.2392e-05 1.235e-05
SIH3: 1.244e-07 1.2397e-07
H3SISIH: 7.6248e-12 7.5987e-12
SI2H6: 1.8148e-14 1.8086e-14
H2SISIH2: 1.9469e-10 1.9403e-10
SI3H8: 7.9642e-21 7.9369e-21
SI2: 0.00013105 0.0001306
SI3: 0.0032298 0.0032187
Total Molar Sum: 1.0034
(iter 0) element moles bal: Goal Calculated
Si: 0.0049261 0.011079
H: 0.99507 1.9974
He: 0 4.1247e-77
Lump Sum Elements Calculation:
Si 0 : 3 13
H 0 : 0 7
He 1 : -1 -1
NOTE: Diagonalizing the analytical Jac row 2
Matrix:
[ 0.030719 3.8774e-05 0 0.011079] = -0.0061525
[ 3.8774e-05 3.9942 0 1.9974] = -1.0023
[ 0 0 1 4.1247e-77] = -1
[ 0.011079 1.9974 4.1247e-77 0] = -0.0017203
(it 0) Convergence = 2.57446
Row Summed Matrix:
[ 0.73427 0.0009268 0 0.26481] = -0.14706
[ 6.4715e-06 0.66663 0 0.33336] = -0.16728
[ 0 0 1 4.1247e-77] = -1
[ 0.005516 0.99448 2.0537e-77 0] = -0.00085655
Lump summing row 2, due to rank deficiency analysis
Row Summed, MODIFIED Matrix:
[ 0.73427 0.0009268 0 0.26481] = -0.14706
[ 6.4715e-06 0.66663 0 0.33336] = -0.16728
[ 0 0 1 4.1247e-77] = -1
[ 0.005516 0.99448 2.0537e-77 0] = -0.00085655
(it 0) OLD_SOLUTION NEW SOLUTION (undamped updated)
Si 0.11289 0.09304 -0.019849
H -12.763 -12.764 -0.00075121
He -200 -201 -1
n_t 1.0017 0.60739 0.60634
START ITERATION 1:
Species: Calculated_Moles Calculated_Mole_Fraction
H2: 0.60446 0.99517
H: 0.00033961 0.00055912
HE: 9.2007e-78 1.5148e-77
SIH4: 6.5393e-08 1.0766e-07
SI: 0.00065468 0.0010779
SIH: 7.8247e-06 1.2883e-05
SIH2: 7.3553e-06 1.211e-05
SIH3: 7.3779e-08 1.2147e-07
H3SISIH: 4.43e-12 7.2935e-12
SI2H6: 1.0528e-14 1.7333e-14
H2SISIH2: 1.1312e-10 1.8623e-10
SI3H8: 4.5226e-21 7.446e-21
SI2: 7.6368e-05 0.00012573
SI3: 0.0018451 0.0030378
Total Molar Sum: 0.60739
(iter 1) element moles bal: Goal Calculated
Si: 0.0049261 0.0063582
H: 0.99507 1.2093
He: 0 9.2007e-78
Lump Sum Elements Calculation:
Si 0 : 3 13
H 0 : 0 7
He 1 : -1 -1
NOTE: Diagonalizing the analytical Jac row 2
Matrix:
[ 0.017582 2.3019e-05 0 0.0063582] = -0.0014321
[ 2.3019e-05 2.4182 0 1.2093] = -0.21421
[ 0 0 1 9.2007e-78] = -1
[ 0.0063582 1.2093 9.2007e-78 0] = -4.2829e-06
(it 1) Convergence = 0.130851
Row Summed Matrix:
[ 0.73371 0.00096062 0 0.26533] = -0.059761
[ 6.3457e-06 0.66663 0 0.33336] = -0.05905
[ 0 0 1 9.2007e-78] = -1
[ 0.0052303 0.99477 7.5686e-78 0] = -3.5232e-06
Lump summing row 2, due to rank deficiency analysis
Row Summed, MODIFIED Matrix:
[ 0.73371 0.00096062 0 0.26533] = -0.059761
[ 6.3457e-06 0.66663 0 0.33336] = -0.05905
[ 0 0 1 9.2007e-78] = -1
[ 0.0052303 0.99477 7.5686e-78 0] = -3.5232e-06
(it 1) OLD_SOLUTION NEW SOLUTION (undamped updated)
Si 0.09304 0.07571 -0.01733
H -12.764 -12.764 8.7576e-05
He -201 -202 -1
n_t 0.60739 0.5087 0.83752
START ITERATION 2:
Species: Calculated_Moles Calculated_Mole_Fraction
H2: 0.50633 0.99535
H: 0.00028445 0.00055918
HE: 2.8348e-78 5.5726e-78
SIH4: 5.3846e-08 1.0585e-07
SI: 0.00053889 0.0010593
SIH: 6.4413e-06 1.2662e-05
SIH2: 6.0555e-06 1.1904e-05
SIH3: 6.0746e-08 1.1941e-07
H3SISIH: 3.5851e-12 7.0475e-12
SI2H6: 8.5214e-15 1.6751e-14
H2SISIH2: 9.1541e-11 1.7995e-10
SI3H8: 3.5984e-21 7.0737e-21
SI2: 6.1781e-05 0.00012145
SI3: 0.0014671 0.0028839
Total Molar Sum: 0.5087
(iter 2) element moles bal: Goal Calculated
Si: 0.0049261 0.0050762
H: 0.99507 1.013
He: 0 2.8348e-78
Lump Sum Elements Calculation:
Si 0 : 3 13
H 0 : 0 7
He 1 : -1 -1
NOTE: Diagonalizing the analytical Jac row 2
Matrix:
[ 0.014002 1.8951e-05 0 0.0050762] = -0.00015012
[ 1.8951e-05 2.0257 0 1.013] = -0.017899
[ 0 0 1 2.8348e-78] = -1
[ 0.0050762 1.013 2.8348e-78 0] = -2.1823e-06
(it 2) Convergence = 0.00125221
Row Summed Matrix:
[ 0.7332 0.00099232 0 0.26581] = -0.0078606
[ 6.2365e-06 0.66663 0 0.33336] = -0.0058906
[ 0 0 1 2.8348e-78] = -1
[ 0.0049862 0.99501 2.7845e-78 0] = -2.1436e-06
Lump summing row 2, due to rank deficiency analysis
Row Summed, MODIFIED Matrix:
[ 0.7332 0.00099232 0 0.26581] = -0.0078606
[ 6.2365e-06 0.66663 0 0.33336] = -0.0058906
[ 0 0 1 2.8348e-78] = -1
[ 0.0049862 0.99501 2.7845e-78 0] = -2.1436e-06
(it 2) OLD_SOLUTION NEW SOLUTION (undamped updated)
Si 0.07571 0.071409 -0.0043009
H -12.764 -12.764 1.9399e-05
He -202 -203 -1
n_t 0.5087 0.49977 0.98245
START ITERATION 3:
Species: Calculated_Moles Calculated_Mole_Fraction
H2: 0.49747 0.99539
H: 0.00027946 0.00055919
HE: 1.0246e-78 2.0501e-78
SIH4: 5.2678e-08 1.054e-07
SI: 0.00052715 0.0010548
SIH: 6.3012e-06 1.2608e-05
SIH2: 5.9239e-06 1.1853e-05
SIH3: 5.9427e-08 1.1891e-07
H3SISIH: 3.4923e-12 6.9877e-12
SI2H6: 8.3011e-15 1.661e-14
H2SISIH2: 8.9171e-11 1.7842e-10
SI3H8: 3.4905e-21 6.9842e-21
SI2: 6.0177e-05 0.00012041
SI3: 0.0014228 0.002847
Total Molar Sum: 0.49977
(iter 3) element moles bal: Goal Calculated
Si: 0.0049261 0.0049283
H: 0.99507 0.99523
He: 0 1.0246e-78
Lump Sum Elements Calculation:
Si 0 : 3 13
H 0 : 0 7
He 1 : -1 -1
NOTE: Diagonalizing the analytical Jac row 2
Matrix:
[ 0.013586 1.8539e-05 0 0.0049283] = -2.2162e-06
[ 1.8539e-05 1.9902 0 0.99523] = -0.00015722
[ 0 0 1 1.0246e-78] = -1
[ 0.0049283 0.99523 1.0246e-78 0] = -1.2708e-07
(it 3) Convergence = 2.27368e-07
Row Summed Matrix:
[ 0.73307 0.0010003 0 0.26593] = -0.00011959
[ 6.2097e-06 0.66663 0 0.33336] = -5.2661e-05
[ 0 0 1 1.0246e-78] = -1
[ 0.0049275 0.99507 1.0244e-78 0] = -1.2706e-07
Lump summing row 2, due to rank deficiency analysis
Row Summed, MODIFIED Matrix:
[ 0.73307 0.0010003 0 0.26593] = -0.00011959
[ 6.2097e-06 0.66663 0 0.33336] = -5.2661e-05
[ 0 0 1 1.0246e-78] = -1
[ 0.0049275 0.99507 1.0244e-78 0] = -1.2706e-07
(it 3) OLD_SOLUTION NEW SOLUTION (undamped updated)
Si 0.071409 0.071304 -0.00010554
H -12.764 -12.764 3.9494e-07
He -203 -204 -1
n_t 0.49977 0.49969 0.99984
START ITERATION 4:
Species: Calculated_Moles Calculated_Mole_Fraction
H2: 0.49739 0.99539
H: 0.00027942 0.00055919
HE: 3.7685e-79 7.5418e-79
SIH4: 5.2664e-08 1.0539e-07
SI: 0.00052702 0.0010547
SIH: 6.2996e-06 1.2607e-05
SIH2: 5.9223e-06 1.1852e-05
SIH3: 5.9411e-08 1.189e-07
H3SISIH: 3.491e-12 6.9863e-12
SI2H6: 8.2981e-15 1.6606e-14
H2SISIH2: 8.9138e-11 1.7839e-10
SI3H8: 3.4888e-21 6.982e-21
SI2: 6.0155e-05 0.00012038
SI3: 0.0014222 0.0028461
Total Molar Sum: 0.49969
(iter 4) element moles bal: Goal Calculated
Si: 0.0049261 0.0049261
H: 0.99507 0.99507
He: 0 3.7685e-79
Lump Sum Elements Calculation:
Si 0 : 3 13
H 0 : 0 7
He 1 : -1 -1
NOTE: Diagonalizing the analytical Jac row 2
Matrix:
[ 0.013579 1.8534e-05 0 0.0049261] = -5.093e-10
[ 1.8534e-05 1.9899 0 0.99507] = -1.2417e-08
[ 0 0 1 3.7685e-79] = -1
[ 0.0049261 0.99507 3.7685e-79 0] = -7.5797e-11
(it 4) Convergence = 1.08589e-14
ChemEquil::estimateEP_Brinkley() SUCCESS: equilibrium found at T = 1500, Pres = 100
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261088E-03 -4.43440E-10
9.9507389E-01 9.9507389E-01 2.23360E-10
0.0000000E+00 0.0000000E+00 0.00000E+00
Goal Xvalue Resid
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261088E-03 -4.43440E-10
9.9507389E-01 9.9507389E-01 2.23360E-10
0.0000000E+00 0.0000000E+00 0.00000E+00
Goal Xvalue Resid
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261088E-03 -4.43440E-10
9.9507389E-01 9.9507389E-01 2.23360E-10
0.0000000E+00 0.0000000E+00 0.00000E+00
Goal Xvalue Resid
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261089E-03 -5.39310E-10
9.9507389E-01 9.9507389E-01 2.71650E-10
0.0000000E+00 0.0000000E+00 0.00000E+00
Goal Xvalue Resid
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
YY(1): 1.0000000E+02 1.0000000E+02 2.21980E-10
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9260963E-03 1.19833E-08
9.9507389E-01 9.9507390E-01 -6.03603E-09
0.0000000E+00 0.0000000E+00 0.00000E+00
Goal Xvalue Resid
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
YY(1): 1.0000000E+02 1.0000025E+02 2.54193E-06
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261088E-03 -4.43440E-10
9.9507389E-01 9.9507389E-01 2.23360E-10
0.0000000E+00 0.0000000E+00 1.00000E-04
Goal Xvalue Resid
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9262942E-03 -1.84911E-07
9.9507389E-01 9.9507371E-01 9.31403E-08
0.0000000E+00 0.0000000E+00 0.00000E+00
Goal Xvalue Resid
XX : 1.5000000E+03 1.5000011E+03 7.31322E-07
YY(1): 1.0000000E+02 1.0000023E+02 2.27934E-06
Jacobian matrix 1:
[ -0.013446 0.0097359 0 -0.25224 ]x_Si = - (-4.4344e-10)
[ 0.0098584 1.9914 0 3.1165 ]x_YY = - (1.5169e-10)
[ 0 0 1 0 ]x_He = - ( 0)
[ 0 0 0 1 ]x_XX = - ( 0)
Solution Unknowns: damp = 1
X_new X_old Step
0.071304 0.071304 -3.2916e-08
-12.764 -12.764 8.6779e-11
-1000 -1000 0
7.3132 7.3132 0
Residual: ElFracGoal ElFracCurrent Resid
4.9261084E-03 4.9261084E-03 0.00000E+00
9.9507389E-01 9.9507389E-01 0.00000E+00
0.0000000E+00 0.0000000E+00 0.00000E+00
Goal Xvalue Resid
XX : 1.5000000E+03 1.5000000E+03 0.00000E+00
YY(1): 1.0000000E+02 1.0000000E+02 0.00000E+00
silane:
temperature 1500 K
pressure 100 Pa
density 1.8314e-05 kg/m^3
mean mol. weight 2.28407 amu
1 kg 1 kmol
----------- ------------
enthalpy 1.70171e+07 3.887e+07 J
internal energy 1.15568e+07 2.64e+07 J
entropy 103868 2.372e+05 J/K
Gibbs function -1.38785e+08 -3.17e+08 J
heat capacity c_p 14161.9 3.235e+04 J/K
heat capacity c_v 10521.7 2.403e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
H2 0.995395 0.878516 -25.5277
H 0.000559189 0.000246765 -12.7639
HE 0 0
SIH4 1.05394e-07 1.48198e-06 -50.9842
SI 0.00105469 0.0129687 0.0713036
SIH 1.2607e-05 0.000160581 -12.6926
SIH2 1.1852e-05 0.000156195 -25.4564
SIH3 1.18896e-07 1.61938e-06 -38.2203
H3SISIH 6.98628e-12 1.84142e-10 -50.9129
SI2H6 1.66065e-14 4.52364e-13 -76.4406
H2SISIH2 1.78387e-10 4.70187e-09 -50.9129
SI3H8 6.98199e-21 2.82205e-19 -101.897
SI2 0.000120384 0.00296054 0.142607
SI3 0.00284607 0.104988 0.213911

39
test_problems/cathermo/HMW_graph_GvI/NaCl_Solid.xml
View file

@ -1,39 +0,0 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase NaCl(S) -->
<phase dim="3" id="NaCl(S)">
<elementArray datasrc="elements.xml">
O H C Fe Ca N Na Cl
</elementArray>
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
<thermo model="StoichSubstance">
<density units="g/cm3">2.165</density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_NaCl(S)">
<!-- species NaCl(S) -->
<species name="NaCl(S)">
<atomArray> Na:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
<floatArray size="7">
50.72389, 6.672267, -2.517167,
10.15934, -0.200675, -427.2115,
130.3973
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3">2.165</density>
</species>
</speciesData>
</ctml>

58
test_problems/cathermo/HMW_test_1/output_blessed.txt
View file

@ -1,58 +0,0 @@
Index Name MoleF MolalityCropped Charge
0 H2O(L) 8.1992706e-01 5.5508435e+01 0.0
1 Cl- 9.0036447e-02 6.0953986e+00 -1.0
2 H+ 3.1947189e-11 2.1628000e-09 1.0
3 Na+ 9.0036468e-02 6.0954000e+00 1.0
4 OH- 2.0645728e-08 1.3977000e-06 -1.0
Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij
Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000
Cl- Na+ 0.07650 0.26640 0.00000 0.00127 2.00000 0.00000
Cl- OH- 0.00000 0.00000 0.00000 0.00000 2.00000 -0.05000
H+ Na+ 0.00000 0.00000 0.00000 0.00000 2.00000 0.03600
H+ OH- 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000
Na+ OH- 0.08640 0.25300 0.00000 0.00440 2.00000 0.00000
Species Species Species psi
Cl- H+ Na+ -0.00400
Cl- Na+ H+ -0.00400
Cl- Na+ OH- -0.00600
Cl- OH- Na+ -0.00600
H+ Cl- Na+ -0.00400
H+ Na+ Cl- -0.00400
Na+ Cl- H+ -0.00400
Na+ Cl- OH- -0.00600
Na+ H+ Cl- -0.00400
Na+ OH- Cl- -0.00600
OH- Cl- Na+ -0.00600
OH- Na+ Cl- -0.00600
a1 = 3.04284e-10
a2 = 3.04284e-10
Name Activity ActCoeffMolal MoleFract Molality
H2O(L) 0.7546 0.9204 0.8198 55.5084
Cl- 6.0958 0.9994 0.0901 6.0997
H+ 0.0000 4.6240 0.0000 0.0000
Na+ 6.0958 0.9994 0.0901 6.0997
OH- 0.0000 0.5437 0.0000 0.0000
Species Standard chemical potentials (kJ/gmol)
------------------------------------------------------------
H2O(L) -306.685728
Cl- -131.066416
H+ 0
Na+ -311.16189
OH- -226.88157
------------------------------------------------------------
Some DeltaSS values: Delta(mu_0)
NaCl(S): Na+ + Cl- -> NaCl(S): 9.597906 kJ/gmol
: 3.871747 (dimensionless)
: 1.681478 (dimensionless/ln10)
G0(NaCl(S)) = -432.6304 (fixed)
G0(Na+) = -311.1619
G0(Cl-) = -131.0664
OH-: H2O(L) - H+ -> OH-: 79.80416 kJ/gmol
: 32.1926 (dimensionless)
: 13.98107 (dimensionless/ln10)
G0(OH-) = -226.8816
G0(H+) = 0
G0(H2O(L)) = -306.6857
------------------------------------------------------------

10
test_problems/cathermo/HMW_test_1/output_noD_blessed.txt
View file

@ -29,11 +29,11 @@ Index Name MoleF MolalityCropped Charge
a1 = 3.04284e-10
a2 = 3.04284e-10
Name Activity ActCoeffMolal MoleFract Molality
H2O(L) 0.754581 0.92042 0.819823 55.5084
Cl- 6.09579 0.999359 0.0900885 6.0997
H+ 1.00009e-08 4.62404 3.19431e-11 2.1628e-09
Na+ 6.09579 0.999359 0.0900885 6.0997
OH- 7.5986e-07 0.54365 2.06431e-08 1.3977e-06
H2O(L) 0.7546 0.9204 0.8198 55.5084
Cl- 6.0958 0.9994 0.0901 6.0997
H+ 0.0000 4.6240 0.0000 0.0000
Na+ 6.0958 0.9994 0.0901 6.0997
OH- 0.0000 0.5437 0.0000 0.0000
Species Standard chemical potentials (kJ/gmol)
------------------------------------------------------------
H2O(L) -306.685728

53
test_problems/cathermo/HMW_test_3/output_blessed.txt
View file

@ -1,53 +0,0 @@
a1 = 0.0000
a2 = 0.0000
Temperature = 423.1500 K
Index Name MoleF MolalityCropped Charge
0 H2O(L) 8.1982292e-01 5.5508435e+01 0.0
1 Cl- 9.0088519e-02 6.0996986e+00 -1.0
2 H+ 3.1943127e-11 2.1628000e-09 1.0
3 Na+ 9.0088540e-02 6.0997000e+00 1.0
4 OH- 2.0643106e-08 1.3977000e-06 -1.0
Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij
Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000
Cl- Na+ 0.10037 0.37071 0.00000 -0.00457 2.00000 0.00000
Cl- OH- 0.00000 0.00000 0.00000 0.00000 2.00000 -0.05000
H+ Na+ 0.00000 0.00000 0.00000 0.00000 2.00000 0.03600
H+ OH- 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000
Na+ OH- 0.08640 0.25300 0.00000 0.00440 2.00000 0.00000
Species Species Species psi
Cl- H+ Na+ -0.00400
Cl- Na+ H+ -0.00400
Cl- Na+ OH- -0.00600
Cl- OH- Na+ -0.00600
H+ Cl- Na+ -0.00400
H+ Na+ Cl- -0.00400
Na+ Cl- H+ -0.00400
Na+ Cl- OH- -0.00600
Na+ H+ Cl- -0.00400
Na+ OH- Cl- -0.00600
OH- Cl- Na+ -0.00600
OH- Na+ Cl- -0.00600
Name Activity ActCoeffMolal MoleFract Molality
H2O(L) 0.7658 0.9341 0.8198 55.5084
Cl- 6.2164 1.0191 0.0901 6.0997
H+ 0.0000 3.9637 0.0000 0.0000
Na+ 6.2164 1.0191 0.0901 6.0997
OH- 0.0000 0.4660 0.0000 0.0000
Species Standard chemical potentials (kJ/gmol)
------------------------------------------------------------
H2O(L) -317.175788
Cl- -186.016281
H+ 0
Na+ -441.617151
OH- -322.002134
------------------------------------------------------------
Some DeltaSS values: Delta(mu_0)
NaCl(S): Na+ + Cl- -> NaCl(S): 195 kJ/gmol
: 78.663 (dimensionless)
: 34.163 (dimensionless/ln10)
OH-: H2O(L) - H+ -> OH-: -4.8263 kJ/gmol
: -1.9469 (dimensionless)
: -0.84554 (dimensionless/ln10)
------------------------------------------------------------

28
test_problems/cathermo/HMW_test_3/output_noD_blessed.txt
View file

@ -1,6 +1,6 @@
a1 = 3.04284e-10
a2 = 3.04284e-10
Temperature = 423.15 K
a1 = 0.0000
a2 = 0.0000
Temperature = 423.1500 K
Index Name MoleF MolalityCropped Charge
0 H2O(L) 8.1982292e-01 5.5508435e+01 0.0
1 Cl- 9.0088519e-02 6.0996986e+00 -1.0
@ -30,11 +30,11 @@ Index Name MoleF MolalityCropped Charge
OH- Cl- Na+ -0.00600
OH- Na+ Cl- -0.00600
Name Activity ActCoeffMolal MoleFract Molality
H2O(L) 0.765816 0.934123 0.819823 55.5084
Cl- 6.2164 1.01913 0.0900885 6.0997
H+ 8.57276e-09 3.96373 3.19431e-11 2.1628e-09
Na+ 6.21641 1.01913 0.0900885 6.0997
OH- 6.51352e-07 0.466017 2.06431e-08 1.3977e-06
H2O(L) 0.7658 0.9341 0.8198 55.5084
Cl- 6.2164 1.0191 0.0901 6.0997
H+ 0.0000 3.9637 0.0000 0.0000
Na+ 6.2164 1.0191 0.0901 6.0997
OH- 0.0000 0.4660 0.0000 0.0000
Species Standard chemical potentials (kJ/gmol)
------------------------------------------------------------
H2O(L) -317.175788
@ -44,10 +44,10 @@ Index Name MoleF MolalityCropped Charge
OH- -322.002134
------------------------------------------------------------
Some DeltaSS values: Delta(mu_0)
NaCl(S): Na+ + Cl- -> NaCl(S): 195.003 kJ/gmol
: 78.66325 (dimensionless)
: 34.16301 (dimensionless/ln10)
OH-: H2O(L) - H+ -> OH-: -4.826346 kJ/gmol
: -1.946924 (dimensionless)
: -0.8455383 (dimensionless/ln10)
NaCl(S): Na+ + Cl- -> NaCl(S): 195 kJ/gmol
: 78.663 (dimensionless)
: 34.163 (dimensionless/ln10)
OH-: H2O(L) - H+ -> OH-: -4.8263 kJ/gmol
: -1.9469 (dimensionless)
: -0.84554 (dimensionless/ln10)
------------------------------------------------------------

108
test_problems/cxx_ex/silane.inp
View file

@ -1,108 +0,0 @@
ELEMENTS
SI H HE
END
SPECIES
H2 H HE SIH4 SI SIH SIH2 SIH3
H3SISIH
SI2H6 H2SISIH2
SI3H8
SI2 SI3
END
THERMO ALL
300.000 1000.000 5000.000
HE 120186HE 1 G 0300.00 5000.00 1000.00 1
0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2
-0.07453750E+04 0.09153489E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3
0.00000000E+00 0.00000000E+00-0.07453750E+04 0.09153488E+01 4
SIH 121986SI 1H 1 G 0300.00 2000.00 1000.00 1
0.03110430E+02 0.01094946E-01 0.02898629E-06-0.02745104E-08 0.07051799E-12 2
0.04516898E+06 0.04193487E+02 0.03836010E+02-0.02702657E-01 0.06849070E-04 3
-0.05424184E-07 0.01472131E-10 0.04507593E+06 0.09350778E+01 4
SIH2 42489SI 1H 2 G 0300.00 3000.00 1000.00 1
0.04142390E+02 0.02150191E-01-0.02190730E-05-0.02073725E-08 0.04741018E-12 2
0.03110484E+06 0.02930745E+01 0.03475092E+02 0.02139338E-01 0.07672306E-05 3
0.05217668E-08-0.09898824E-11 0.03147397E+06 0.04436585E+02 4
SIH3 42489SI 1H 3 G 0300.00 3000.00 1000.00 1
0.05015906E+02 0.03732750E-01-0.03609053E-05-0.03729193E-08 0.08468490E-12 2
0.02190233E+06-0.04291368E+02 0.02946733E+02 0.06466764E-01 0.05991653E-05 3
-0.02218413E-07 0.03052670E-11 0.02270173E+06 0.07347948E+02 4
H3SISIH 111191H 4SI 2 G 0300.00 4000.00 1500.00 1
0.01127202E+03 0.02538145E-01-0.02998472E-05-0.09465367E-09 0.01855053E-12 2
0.03297169E+06-0.03264598E+03 0.03698707E+02 0.01870180E+00-0.01430704E-03 3
0.06005836E-07-0.01116293E-10 0.03590825E+06 0.08825191E+02 4
H2SISIH2 42489SI 2H 4 G 0300.00 3000.00 1000.00 1
0.08986817E+02 0.05405047E-01-0.05214022E-05-0.05313742E-08 0.01188727E-11 2
0.02832748E+06-0.02004478E+03 0.05133186E+02 0.01252855E+00-0.04620421E-05 3
-0.06606075E-07 0.02864345E-10 0.02956915E+06 0.07605133E+01 4
SIH4 90784SI 1H 4 0 0G 300.000 2000.000 1
0.79359380E+00 0.17671899E-01-0.11398009E-04 0.35992604E-08-0.45241571E-12 2
0.31982127E+04 0.15242257E+02 0.14516404E+01 0.13987363E-01-0.42345639E-05 3
-0.23606142E-08 0.13712089E-11 0.31134105E+04 0.12321855E+02 4
SI2H6 90784SI 2H 6 0 0G 300.000 2000.000 1
0.34074936E+01 0.27206479E-01-0.17713204E-04 0.56391177E-08 -.71378682E-12 2
0.75321842E+04 0.61321754E+01 0.67347983E+00 0.40931531E-01 -.44841255E-04 3
0.29952232E-07-0.89010854E-11 0.79327875E+04 0.18627403E+02 4
SI2 90784SI 2 0 0 0G 300.000 2000.000 1
0.41446779E+01 0.65234677E-03-0.50108520E-06 0.18062843E-09 -.25161111E-13 2
0.69694707E+05 0.38627366E+01 0.29671976E+01 0.63119558E-02 -.10970790E-04 3
0.89278680E-08-0.27873689E-11 0.69870738E+05 0.92789503E+01 4
SI3H8 90784SI 3H 8 0 0G 300.000 2000.000 1
0.60933341E+01 0.36580112E-01-0.23892361E-04 0.76271932E-08 -.96769384E-12 2
0.11297205E+05-0.27475654E+01 0.77196846E+00 0.63442740E-01 -.76726109E-04 3
0.54543715E-07-0.16611729E-10 0.12071263E+05 0.21532507E+02 4
SI J 3/67SI 1 0 0 0G 300.000 5000.000 1
0.26506014E+01-0.35763852E-03 0.29592293E-06-0.72804829E-10 0.57963329E-14 2
0.53437054E+05 0.52204057E+01 0.31793537E+01-0.27646992E-02 0.44784038E-05 3
-0.32833177E-08 0.91213631E-12 0.53339032E+05 0.27273204E+01 4
SI3 J 3/67SI 3 0 0 0G 300.000 5000.000 1
0.74213360E+01-0.11709948E-03 0.89820775E-07 0.71935964E-11-0.25670837E-14 2
0.74146699E+05-0.10365274E+02 0.45979129E+01 0.10715274E-01-0.16100422E-04 3
0.10969207E-07-0.27832875E-11 0.74766324E+05 0.34421671E+01 4
H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1
2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2
2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3
2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4
H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1
3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2
-9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3
2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4
END
REACTIONS
SIH4 + H = SIH3 + H2 7.8e14 0.0 2260. ! Roth
SIH4 + M = SIH3 + H + M 3.91e15 0.0 89356. ! 94TAK/MOM tst calc
SIH3 + H = SIH2 + H2 7.8e14 0.0 2260. ! assume same as SIH4
SI + SI + M = SI2 + M 2.47e16 0.0 1178.0 ! 90MAR/RAF
SIH4 + SIH2 = H3SISIH + H2 1.3E13 0.0 0.0 ! R8
SIH + H2 = SIH2 + H 4.8E14 0.0 23.64 ! R11
SIH + SIH4 = H3SISIH + H 1.6E14 0.0 0.0 ! R12
SI + H2 = SIH + H 1.5E15 0.0 31.8 ! R13
!
SIH4(+M)=SIH2+H2(+M) 0.3119E+10 1.669 54710. ! R1
LOW / 0.5214E30 -3.545 57550./
TROE / -0.4984 888.3 209.4 2760./
SIH4/4./ SI2H6/4./ ! HF(SiH2)=64.3, anh_inc.16b, beta(Ar,300) = 0.25 fit from 300 to 1200K
H3SISIH(+M)=H2SISIH2(+M) 0.254E+14 -0.2239 5381.000 ! A6
LOW / 0.1099E34 -5.765 9152. /
TROE / -0.4202 214.5 103. 136.3 /
SIH4/4./ SI2H6/4./
!
! RRKM fits 3/18/93 by MEC
SI3H8(+M)=SIH4+H3SISIH(+M) 3.73E+12 0.992 50850.000
LOW / 4.36E76 -17.26 59303. /
TROE / 0.4157 365.3 3102. 9.724 /
SIH4/4./ SI2H6/4./
SI3H8(+M)=SIH2+SI2H6(+M) 6.97E+12 0.9691 52677.000
LOW / 1.73E69 -15.07 60491. /
TROE / -3.47E-5 442.0 2412. 128.3 /
SIH4/4./ SI2H6/4./
SI2H6(+M)=H2+H3SISIH(+M) 9.086E+9 1.834 54197.000
LOW / 1.945E44 -7.772 59023. /
TROE / -0.1224 793.3 2400. 11.39 /
SIH4/4./ SI2H6/4./
SI2H6(+M)=SIH4+SIH2(+M) 1.81E+10 1.747 50203.000 ! A3
LOW / 5.09E53 -10.37 56034. /
TROE / 4.375E-5 438.5 2726. 438.2 /
SIH4/4./ SI2H6/4./
END

25
test_problems/diamondSurf/run_diamond.py
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@ -1,25 +0,0 @@
from Cantera import *
# import the bulk phases
g, dbulk = importPhases('diamond.cti', ['gas','diamond'])
# import the interface
d = importInterface('diamond.cti', 'diamond_100', phases = [g, dbulk])
mw = dbulk.molarMasses()[0] #mol. wt. of carbin
t = g.temperature()
p = g.pressure()
x = g.moleFractions()
ih = g.speciesIndex('H')
f = open('d.csv', 'w')
for n in range (20):
x[ih] /= 1.4
g.setState_TPX(t, p, x)
# integrate the coverage equations to steady state
d.advanceCoverages(100.0)
cdot = d.netProductionRates(phase = dbulk) [0] #net rate of C(d production /m^2
mdot = mw * cdot
linear_rate = mdot/dbulk.density()
writeCSV(f, [x[ih], rate]+list(d.coverages()))
f.close()

28
test_problems/diamondSurf/tdia_a.py
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@ -1,28 +0,0 @@
from Cantera import *
import math
g, dbulk = importPhases('diamond.cti',['gas','diamond'])
d = importInterface('diamond.cti','diamond_100',phases = [g, dbulk])
ns = d.nSpecies()
mw = dbulk.molarMasses()[0]
t = 1200.0
x = g.moleFractions()
p = 20.0*OneAtm/760.0
g.setState_TPX(t, p, x)
ih = g.speciesIndex('H')
xh0 = x[ih]
f = open('d.csv','w')
#writeCSV(f, ['H mole Fraction', 'Rate']+d.speciesNames())
for n in range(20):
x[ih] /= 1.4
g.setState_TPX(t, p, x)
d.advanceCoverages(10.0)
cdot = d.netProductionRates(phase = dbulk)[0]
mdot = mw*cdot
rate = mdot/dbulk.density()
print x[ih], rate*1.0e6*3600.0
writeCSV(f,[x[ih],rate]+list(d.coverages()))
f.close()

203
test_problems/surfSolverTest/haca2.xml
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@ -1,203 +0,0 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase gas -->
<phase dim="3" id="gas">
<elementArray datasrc="elements.xml">O H C N Ar</elementArray>
<speciesArray datasrc="gri30.xml#species_data">H N2 CH3 CH4 C2H2 H2 OH H2O CO O2</speciesArray>
<state>
<temperature units="K">1400.0</temperature>
<pressure units="Pa">101325.0</pressure>
<moleFractions>H:0.01, N2:0.8899, H2:0.04, CH4:0.01 C2H2:0.01 OH:0.0001 H2O:0.04 O2:0.001</moleFractions>
</state>
<thermo model="IdealGas"/>
<kinetics model="GasKinetics"/>
<transport model="None"/>
</phase>
<!-- phase soot -->
<phase dim="3" id="soot">
<elementArray datasrc="elements.xml">O H C N Ar</elementArray>
<speciesArray datasrc="#species_data">CB-CB3</speciesArray>
<thermo model="StoichSubstance">
<density units="g/cm3">3.52</density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- phase soot_interface -->
<phase dim="2" id="soot_interface">
<elementArray datasrc="elements.xml">O H C N Ar </elementArray>
<speciesArray datasrc="#species_data">Csoot-* Csoot-H</speciesArray>
<reactionArray datasrc="#reaction_data"/>
<state>
<temperature units="K">1000.0</temperature>
<coverages>Csoot-*:0.1, Csoot-H:0.9</coverages>
</state>
<thermo model="Surface">
<site_density units="mol/cm2">3.8000000000000001e-09</site_density>
</thermo>
<kinetics model="Interface"/>
<transport model="None"/>
<phaseArray>gas soot</phaseArray>
</phase>
<!-- species definitions -->
<speciesData id="species_data">
<!-- species CB-CB3 -->
<species name="CB-CB3">
<atomArray>C:1 </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">1000.0</t0>
<h0 units="kcal/mol">9.2200000000000006</h0>
<s0 units="cal/mol/K">-3.02</s0>
<cp0 units="cal/mol/K">5.9500000000000002</cp0>
</const_cp>
</thermo>
</species>
<!-- species Csoot-* -->
<species name="Csoot-*">
<atomArray>H:0 C:1 </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">1000.0</t0>
<h0 units="kcal/mol">51.700000000000003</h0>
<s0 units="cal/mol/K">19.5</s0>
<cp0 units="cal/mol/K">8.4100000000000001</cp0>
</const_cp>
</thermo>
</species>
<!-- species Csoot-H -->
<species name="Csoot-H">
<atomArray>H:1 C:1 </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">1000.0</t0>
<h0 units="kcal/mol">11.4</h0>
<s0 units="cal/mol/K">21.0</s0>
<cp0 units="cal/mol/K">8.4100000000000001</cp0>
</const_cp>
</thermo>
</species>
</speciesData>
<reactionData id="reaction_data">
<!-- reaction 0001 -->
<reaction reversible="no" type="surface" id="0001">
<equation>Csoot-H + H =] Csoot-* + H2</equation>
<rateCoeff>
<Arrhenius>
<A>4.170000E+10</A>
<b>0.0</b>
<E units="kcal/mol">13.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>Csoot-H:1.0 H:1</reactants>
<products>H2:1 Csoot-*:1.0</products>
</reaction>
<!-- reaction 0002 -->
<reaction reversible="no" type="surface" id="0002">
<equation>Csoot-* + H2 =] Csoot-H + H</equation>
<rateCoeff>
<Arrhenius>
<A>3.900000E+09</A>
<b>0.0</b>
<E units="kcal/mol">11.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2:1 Csoot-*:1.0</reactants>
<products>Csoot-H:1.0 H:1</products>
</reaction>
<!-- reaction 0003 -->
<reaction reversible="no" type="surface" id="0003">
<equation>Csoot-H + OH =] Csoot-* + H2O</equation>
<rateCoeff>
<Arrhenius>
<A>1.000000E+07</A>
<b>0.73399999999999999</b>
<E units="kcal/mol">1.430000</E>
</Arrhenius>
</rateCoeff>
<reactants>Csoot-H:1.0 OH:1</reactants>
<products>Csoot-*:1.0 H2O:1</products>
</reaction>
<!-- reaction 0004 -->
<reaction reversible="no" type="surface" id="0004">
<equation>Csoot-* + H2O =] Csoot-H + OH</equation>
<rateCoeff>
<Arrhenius>
<A>3.680000E+05</A>
<b>1.139</b>
<E units="kcal/mol">17.100000</E>
</Arrhenius>
</rateCoeff>
<reactants>Csoot-*:1.0 H2O:1</reactants>
<products>Csoot-H:1.0 OH:1</products>
</reaction>
<!-- reaction 0005 -->
<reaction reversible="no" type="surface" id="0005">
<equation>Csoot-* + H =] Csoot-H</equation>
<rateCoeff>
<Arrhenius>
<A>2.000000E+10</A>
<b>0.0</b>
<E units="kcal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H:1 Csoot-*:1.0</reactants>
<products>Csoot-H:1.0</products>
</reaction>
<!-- reaction 0006 -->
<reaction reversible="no" type="surface" id="0006">
<equation>Csoot-* + C2H2 =] Csoot-H + H + 2 CB-CB3</equation>
<rateCoeff>
<Arrhenius>
<A>8.000000E+04</A>
<b>1.5600000000000001</b>
<E units="kcal/mol">3.800000</E>
</Arrhenius>
</rateCoeff>
<reactants>Csoot-*:1.0 C2H2:1</reactants>
<products>Csoot-H:1.0 H:1 CB-CB3:2.0</products>
</reaction>
<!-- reaction 0007 -->
<reaction reversible="no" type="surface" id="0007">
<equation>Csoot-* + O2 + 2 CB-CB3 =] Csoot-* + 2 CO</equation>
<rateCoeff>
<Arrhenius>
<A>2.200000E+09</A>
<b>0.0</b>
<E units="kcal/mol">7.500000</E>
</Arrhenius>
</rateCoeff>
<reactants>CB-CB3:2.0 Csoot-*:1.0 O2:1</reactants>
<products>Csoot-*:1.0 CO:2.0</products>
</reaction>
<!-- reaction 0008 -->
<reaction reversible="no" type="surface" id="0008">
<equation>OH + Csoot-H + CB-CB3 =] Csoot-* + CO + H2</equation>
<rateCoeff>
<Arrhenius type="stick" species="OH">
<A>1.300000E-01</A>
<b>0.0</b>
<E units="kcal/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>Csoot-H:1 CB-CB3:1 OH:1.0</reactants>
<products>H2:1 Csoot-*:1.0 CO:1</products>
</reaction>
</reactionData>
</ctml>

51
test_problems/surfSolverTest/runtest2
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@ -1,51 +0,0 @@
#!/bin/sh
#
#
temp_success="1"
/bin/rm -f output2.txt diff_2test.txt results2.txt
tname="surfaceSolver"
#################################################################
#
#################################################################
CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA
CANTERA_BIN=${CANTERA_BIN:=../../bin}
./surfaceSolver2 haca2.xml > output2.txt
retnStat=$?
if [ $retnStat != "0" ]
then
temp_success="0"
echo "surfaceSolver ($tname test) returned with bad status, $retnStat, check output"
fi
diff results2.txt results2_blessed.txt > diff_2csv.txt
retnStat_csv=$?
diff -w output2.txt surfaceSolver2_blessed.out > diff_2out.txt
retnStat_txt=$?
if test $retnStat_csv = "0"
then
echo "Successful test comparison on "`pwd`
if [ $retnStat_txt != "0" ]
then
echo " But, text output files have differences. See diff_2out.txt"
return 1
fi
else
echo "Unsuccessful test comparison on "`pwd` " test"
if test $retnStat_csv != "0"
then
echo " results files are different - see diff_2csv.txt"
return 1
fi
if test $retnStat_txt != "0"
then
echo " And, text output files have differences. See diff_2out.txt"
return 1
fi
fi
return 0

1000
test_problems/surfSolverTest/surfaceSolver2_blessed3.out
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File diff suppressed because it is too large Load diff

686
test_problems/surfSolverTest/surfaceSolver_blessed3.out
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@ -1,686 +0,0 @@
Number of species = 10
Number of species in bulk phase named soot = 1
Number of species in surface phase, soot_interface = 2
Number of reactions = 8
================================ SOLVESP CALL SETUP ========================================
SOLVESP Called with Initialization turned on
Time scale input = 1.000e+00
Bulk Phases have fixed compositions
Damping is ON
Reltol = 1.000e-06, Abstol = 1.000e-20
================================ INITIAL GUESS ========================================
IntefaceKinetics Object # 0
Number of Phases = 3
Temperature = 1.400e+03 Kelvin
Pressure = 1.01e+05 Pa
Phase:SpecName Prod_Rate MoleFraction kindexSP
-----------------------------------------------------------------
gas:H -7.124e-03 9.990e-03
gas:N2 0.000e+00 8.890e-01
gas:CH3 0.000e+00 0.000e+00
gas:CH4 0.000e+00 9.990e-03
gas:C2H2 -5.457e-04 9.990e-03
gas:H2 1.094e-03 3.996e-02
gas:OH -6.584e-05 9.990e-05
gas:H2O 3.226e-05 3.996e-02
gas:CO 4.339e-05 0.000e+00
gas:O2 -4.906e-06 9.990e-04
soot:CB-CB3 1.048e-03 1.000e+00
soot_interface:Csoot-* -6.029e-03 1.000e-01 0
soot_interface:Csoot-H 6.029e-03 9.000e-01 1
===========================================================================================
calc_t: spec=0(Csoot-*) sf=1.000000e-01 pr=-6.028568e-03 dt=6.303322e-07
===============================Iteration 1 =================================
Transient step with: Real Time_n-1 = 0.0000e+00 sec, Time_n = 6.3033e-07 sec
Delta t = 6.3033e-07 sec
Printout of residual and jacobian
Residual: weighted norm = 2.9368e+05
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : 6.029e-03 4.153e+05 1.452e-08
1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14
Jacobian:
Row 0:Csoot-* :
3.4963e+06 -3.5935e+04
Row 1:Csoot-H :
-1.0000e-00 -1.0000e+00
Weighted norm of update = 3.1954e+05
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* -2.708e-03 5.509e-02 2.093e-09 3.800e-09 3.800e-15 Tctrl
Csoot-H 2.708e-03 9.449e-01 3.591e-08 3.420e-08 3.420e-14
--------------------------------------------------------------------------------------
Delta_t increase due to repeated controlling species = 1.500000e+00
calc_t: spec=0(Csoot-*) sf=5.508663e-02 pr=-2.707633e-03 dt=1.159662e-06
===============================Iteration 2 =================================
Transient step with: Real Time_n-1 = 6.3033e-07 sec, Time_n = 1.7900e-06 sec
Delta t = 1.1597e-06 sec
Printout of residual and jacobian
Residual: weighted norm = 1.3190e+05
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : 2.708e-03 1.865e+05 1.452e-08
1: soot_interface:Csoot-H : 1.321e-17 3.476e-04 3.800e-14
Jacobian:
Row 0:Csoot-* :
2.7722e+06 -3.5935e+04
Row 1:Csoot-H :
-1.0000e-00 -1.0000e-00
Weighted norm of update = 1.8053e+05
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* -8.315e-04 2.971e-02 1.129e-09 2.093e-09 3.800e-15 Tctrl
Csoot-H 8.315e-04 9.703e-01 3.687e-08 3.591e-08 3.420e-14
--------------------------------------------------------------------------------------
Delta_t increase due to repeated controlling species = 2.250000e+00
calc_t: spec=0(Csoot-*) sf=2.971266e-02 pr=-8.314589e-04 dt=3.055391e-06
===============================Iteration 3 =================================
Transient step with: Real Time_n-1 = 1.7900e-06 sec, Time_n = 4.8454e-06 sec
Delta t = 3.0554e-06 sec
Printout of residual and jacobian
Residual: weighted norm = 4.0505e+04
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : 8.315e-04 5.728e+04 1.452e-08
1: soot_interface:Csoot-H : 1.823e-17 4.797e-04 3.800e-14
Jacobian:
Row 0:Csoot-* :
2.2372e+06 -3.5935e+04
Row 1:Csoot-H :
-1.0000e-00 -1.0000e+00
Weighted norm of update = 6.8484e+04
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* -1.197e-04 2.009e-02 7.633e-10 1.129e-09 3.800e-15 Tctrl
Csoot-H 1.197e-04 9.799e-01 3.724e-08 3.687e-08 3.420e-14
--------------------------------------------------------------------------------------
Delta_t increase due to repeated controlling species = 3.375000e+00
calc_t: spec=0(Csoot-*) sf=2.008683e-02 pr=-1.197167e-04 dt=2.151860e-05
===============================Iteration 4 =================================
Transient step with: Real Time_n-1 = 4.8454e-06 sec, Time_n = 2.6364e-05 sec
Delta t = 2.1519e-05 sec
Printout of residual and jacobian
Residual: weighted norm = 5.8320e+03
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : 1.197e-04 8.248e+03 1.452e-08
1: soot_interface:Csoot-H : 2.316e-18 6.094e-05 3.800e-14
Jacobian:
Row 0:Csoot-* :
1.9563e+06 -3.5935e+04
Row 1:Csoot-H :
-1.0000e+00 -1.0000e+00
Weighted norm of update = 1.1250e+04
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* -2.792e-06 1.851e-02 7.032e-10 7.633e-10 3.800e-15 Tctrl
Csoot-H 2.792e-06 9.815e-01 3.730e-08 3.724e-08 3.420e-14
--------------------------------------------------------------------------------------
Delta_t increase due to repeated controlling species = 5.062500e+00
calc_t: spec=0(Csoot-*) sf=1.850551e-02 pr=-2.792476e-06 dt=1.274853e-03
===============================Iteration 5 =================================
Transient step with: Real Time_n-1 = 2.6364e-05 sec, Time_n = 1.3012e-03 sec
Delta t = 1.2749e-03 sec
Printout of residual and jacobian
Residual: weighted norm = 7.3573e+02
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : 2.792e-06 1.040e+03 2.684e-09
1: soot_interface:Csoot-H : -1.436e-18 -3.778e-05 3.800e-14
Jacobian:
Row 0:Csoot-* :
1.9107e+06 -3.5935e+04
Row 1:Csoot-H :
-1.0000e+00 -1.0000e+00
Weighted norm of update = 1.4427e+03
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* -1.125e-09 1.847e-02 7.018e-10 7.032e-10 7.032e-16 Tctrl
Csoot-H 1.125e-09 9.815e-01 3.730e-08 3.730e-08 3.730e-14
--------------------------------------------------------------------------------------
Delta_t increase due to repeated controlling species = 7.593750e+00
calc_t: spec=0(Csoot-*) sf=1.846776e-02 pr=-1.125263e-09 dt=4.735873e+00
===============================Iteration 6 =================================
Transient step with: Real Time_n-1 = 1.3012e-03 sec, Time_n = 4.7372e+00 sec
Delta t = 4.7359e+00 sec
Printout of residual and jacobian
Residual: weighted norm = 2.9647e-01
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : 1.125e-09 4.193e-01 2.684e-09
1: soot_interface:Csoot-H : -5.334e-20 -1.404e-06 3.800e-14
Jacobian:
Row 0:Csoot-* :
1.9099e+06 -3.5935e+04
Row 1:Csoot-H :
-1.0000e-00 -1.0000e+00
Weighted norm of update = 5.8161e-01
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* -1.204e-16 1.847e-02 7.018e-10 7.018e-10 7.032e-16 Tctrl
Csoot-H 1.206e-16 9.815e-01 3.730e-08 3.730e-08 3.730e-14
--------------------------------------------------------------------------------------
Switching to steady solve.
===============================Iteration 7 =================================
Steady Solve
Printout of residual and jacobian
Residual: weighted norm = 3.1736e-08
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : 1.204e-16 4.488e-08 2.684e-09
1: soot_interface:Csoot-H : 2.647e-23 6.966e-10 3.800e-14
Jacobian:
Row 0:Csoot-* :
1.9099e+06 -3.5935e+04
Row 1:Csoot-H :
-1.0000e+00 -1.0000e+00
Weighted norm of update = 6.1771e-08
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.018e-10 7.032e-16 Tctrl
Csoot-H 8.809e-20 9.815e-01 3.730e-08 3.730e-08 3.730e-14
--------------------------------------------------------------------------------------
================================== FINAL RESULT ===========================================================
Weighted norm of solution update = 6.1771e-08
Weighted norm of residual update = 2.1591e-11
Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid
------------------------------------------------------------------------------------------------------------
Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.032e-16 8.195e-20 3.053e-11 2.684e-09 Tctrl
Csoot-H 8.809e-20 9.815e-01 3.730e-08 3.730e-14 0.000e+00 0.000e+00 3.800e-14
------------------------------------------------------------------------------------------------------------
IntefaceKinetics Object # 0
Number of Phases = 3
Temperature = 1.400e+03 Kelvin
Pressure = 1.01e+05 Pa
Phase:SpecName Prod_Rate MoleFraction kindexSP
-----------------------------------------------------------------
gas:H -2.366e-03 9.990e-03
gas:N2 0.000e+00 8.890e-01
gas:CH3 0.000e+00 0.000e+00
gas:CH4 0.000e+00 9.990e-03
gas:C2H2 -1.008e-04 9.990e-03
gas:H2 1.283e-03 3.996e-02
gas:OH -7.542e-05 9.990e-05
gas:H2O 3.880e-05 3.996e-02
gas:CO 3.843e-05 0.000e+00
gas:O2 -9.061e-07 9.990e-04
soot:CB-CB3 1.631e-04 1.000e+00
soot_interface:Csoot-* -8.195e-20 1.847e-02 0
soot_interface:Csoot-H 8.809e-20 9.815e-01 1
===========================================================================================================
Gas Temperature = 1400
Gas Pressure = 101325
Gas Phase: gas (0)
Name Conc MoleF SrcRate
(kmol/m^3) (kmol/m^2/s)
0 H 8.69601e-05 0.00999001 -2.365628e-03
1 N2 0.00773858 0.889011 0.000000e+00
2 CH3 0 0 0.000000e+00
3 CH4 8.69601e-05 0.00999001 0.000000e+00
4 C2H2 8.69601e-05 0.00999001 -1.007796e-04
5 H2 0.00034784 0.03996 1.282503e-03
6 OH 8.69601e-07 9.99001e-05 -7.542496e-05
7 H2O 0.00034784 0.03996 3.880305e-05
8 CO 0 0 3.843405e-05
9 O2 8.69601e-06 0.000999001 -9.060705e-07
Sum of gas mole fractions= 1
Bulk Phase: soot (10)
Bulk Temperature = 1400
Bulk Pressure = 101325
Name Conc MoleF SrcRate
(kmol/m^3) (kmol/m^2/s)
0 CB-CB3 293.065 1 1.631252e-04
Bulk Weight Growth Rate = 0.0019593 kg/m^2/s
Bulk Growth Rate = 5.56619e-07 m/s
Bulk Growth Rate = 2003.83 microns / hour
Density of bulk phase = 3520 kg / m^3
= 3.52 gm / cm^3
Sum of bulk mole fractions= 1
Surface Phase: soot_interface (11)
Surface Temperature = 1400
Surface Pressure = 101325
Name Coverage SrcRate
0 Csoot-* 0.0184677 -8.195044e-20
1 Csoot-H 0.981532 -8.195044e-20
Sum of coverages = 1
================================ SOLVESP CALL SETUP ========================================
SOLVESP Called to calculate steady state residual
from a good initial guess
Bulk Phases have fixed compositions
Damping is ON
Reltol = 1.000e-06, Abstol = 1.000e-20
================================ INITIAL GUESS ========================================
IntefaceKinetics Object # 0
Number of Phases = 3
Temperature = 1.400e+03 Kelvin
Pressure = 1.01e+05 Pa
Phase:SpecName Prod_Rate MoleFraction kindexSP
-----------------------------------------------------------------
gas:H -3.111e-03 1.299e-02
gas:N2 0.000e+00 8.860e-01
gas:CH3 0.000e+00 0.000e+00
gas:CH4 0.000e+00 9.990e-03
gas:C2H2 -1.008e-04 9.990e-03
gas:H2 1.662e-03 3.996e-02
gas:OH -7.542e-05 9.990e-05
gas:H2O 3.880e-05 3.996e-02
gas:CO 3.843e-05 0.000e+00
gas:O2 -9.061e-07 9.990e-04
soot:CB-CB3 1.631e-04 1.000e+00
soot_interface:Csoot-* 1.308e-05 1.847e-02 0
soot_interface:Csoot-H -1.308e-05 9.815e-01 1
===========================================================================================
===============================Iteration 1 =================================
Steady Solve
Printout of residual and jacobian
Residual: weighted norm = 2.7005e+03
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : -1.308e-05 -3.819e+03 3.426e-09
1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14
Jacobian:
Row 0:Csoot-* :
2.4316e+06 -4.6103e+04
Row 1:Csoot-H :
-1.0000e+00 -1.0000e+00
Weighted norm of update = 5.3218e+03
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* 1.328e-14 1.861e-02 7.071e-10 7.018e-10 7.018e-16
Csoot-H -1.328e-14 9.814e-01 3.729e-08 3.730e-08 3.730e-14
--------------------------------------------------------------------------------------
===============================Iteration 2 =================================
Steady Solve
Printout of residual and jacobian
Residual: weighted norm = 4.0777e-06
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : -1.328e-14 -3.877e-06 3.426e-09
1: soot_interface:Csoot-H : 1.622e-19 4.269e-06 3.800e-14
Jacobian:
Row 0:Csoot-* :
2.4316e+06 -4.6103e+04
Row 1:Csoot-H :
-1.0000e-00 -1.0000e+00
Weighted norm of update = 8.9325e-06
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* -3.028e-20 1.861e-02 7.071e-10 7.071e-10 7.018e-16
Csoot-H 9.487e-20 9.814e-01 3.729e-08 3.729e-08 3.730e-14
--------------------------------------------------------------------------------------
================================== FINAL RESULT ===========================================================
Weighted norm of solution update = 8.9325e-06
Weighted norm of residual update = 6.2499e-12
Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid
------------------------------------------------------------------------------------------------------------
Csoot-* -3.028e-20 1.861e-02 7.071e-10 7.018e-16 3.028e-20 8.839e-12 3.426e-09
Csoot-H 9.487e-20 9.814e-01 3.729e-08 3.730e-14 0.000e+00 0.000e+00 3.800e-14
------------------------------------------------------------------------------------------------------------
IntefaceKinetics Object # 0
Number of Phases = 3
Temperature = 1.400e+03 Kelvin
Pressure = 1.01e+05 Pa
Phase:SpecName Prod_Rate MoleFraction kindexSP
-----------------------------------------------------------------
gas:H -3.122e-03 1.299e-02
gas:N2 0.000e+00 8.860e-01
gas:CH3 0.000e+00 0.000e+00
gas:CH4 0.000e+00 9.990e-03
gas:C2H2 -1.015e-04 9.990e-03
gas:H2 1.661e-03 3.996e-02
gas:OH -7.541e-05 9.990e-05
gas:H2O 3.879e-05 3.996e-02
gas:CO 3.844e-05 0.000e+00
gas:O2 -9.129e-07 9.990e-04
soot:CB-CB3 1.646e-04 1.000e+00
soot_interface:Csoot-* -3.028e-20 1.861e-02 0
soot_interface:Csoot-H 9.487e-20 9.814e-01 1
===========================================================================================================
Gas Temperature = 1400
Gas Pressure = 101325
Gas Phase: gas (0)
Name Conc MoleF SrcRate
(kmol/m^3) (kmol/m^2/s)
0 H 0.000113048 0.012987 -3.121840e-03
1 N2 0.00771249 0.886014 0.000000e+00
2 CH3 0 0 0.000000e+00
3 CH4 8.69601e-05 0.00999001 0.000000e+00
4 C2H2 8.69601e-05 0.00999001 -1.015380e-04
5 H2 0.00034784 0.03996 1.661370e-03
6 OH 8.69601e-07 9.99001e-05 -7.540863e-05
7 H2O 0.00034784 0.03996 3.879190e-05
8 CO 0 0 3.844250e-05
9 O2 8.69601e-06 0.000999001 -9.128886e-07
Sum of gas mole fractions= 1
Bulk Phase: soot (10)
Bulk Temperature = 1400
Bulk Pressure = 101325
Name Conc MoleF SrcRate
(kmol/m^3) (kmol/m^2/s)
0 CB-CB3 293.065 1 1.646335e-04
Bulk Weight Growth Rate = 0.00197741 kg/m^2/s
Bulk Growth Rate = 5.61765e-07 m/s
Bulk Growth Rate = 2022.35 microns / hour
Density of bulk phase = 3520 kg / m^3
= 3.52 gm / cm^3
Sum of bulk mole fractions= 1
Surface Phase: soot_interface (11)
Surface Temperature = 1400
Surface Pressure = 101325
Name Coverage SrcRate
0 Csoot-* 0.0186067 -3.028143e-20
1 Csoot-H 0.981393 -3.028143e-20
Sum of coverages = 1
================================ SOLVESP CALL SETUP ========================================
SOLVESP Called to calculate steady state residual
from a good initial guess
Bulk Phases have fixed compositions
Damping is ON
Reltol = 1.000e-06, Abstol = 1.000e-20
================================ INITIAL GUESS ========================================
IntefaceKinetics Object # 0
Number of Phases = 3
Temperature = 1.495e+03 Kelvin
Pressure = 1.01e+05 Pa
Phase:SpecName Prod_Rate MoleFraction kindexSP
-----------------------------------------------------------------
gas:H -3.431e-03 1.299e-02
gas:N2 0.000e+00 8.860e-01
gas:CH3 0.000e+00 0.000e+00
gas:CH4 0.000e+00 9.990e-03
gas:C2H2 -1.149e-04 9.990e-03
gas:H2 2.084e-03 3.996e-02
gas:OH -7.447e-05 9.990e-05
gas:H2O 3.903e-05 3.996e-02
gas:CO 3.746e-05 0.000e+00
gas:O2 -1.015e-06 9.990e-04
soot:CB-CB3 1.923e-04 1.000e+00
soot_interface:Csoot-* 5.111e-04 1.861e-02 0
soot_interface:Csoot-H -5.111e-04 9.814e-01 1
===========================================================================================
===============================Iteration 1 =================================
Steady Solve
Printout of residual and jacobian
Residual: weighted norm = 9.5571e+04
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : -5.111e-04 -1.352e+05 3.781e-09
1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14
Jacobian:
Row 0:Csoot-* :
2.3127e+06 -5.7552e+04
Row 1:Csoot-H :
-1.0000e+00 -1.0000e+00
Weighted norm of update = 2.1569e+05
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* -6.424e-13 2.428e-02 9.227e-10 7.071e-10 7.071e-16
Csoot-H 6.424e-13 9.757e-01 3.708e-08 3.729e-08 3.729e-14
--------------------------------------------------------------------------------------
===============================Iteration 2 =================================
Steady Solve
Printout of residual and jacobian
Residual: weighted norm = 2.0108e-04
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : 6.424e-13 1.699e-04 3.781e-09
1: soot_interface:Csoot-H : 8.666e-18 2.281e-04 3.800e-14
Jacobian:
Row 0:Csoot-* :
2.3127e+06 -5.7552e+04
Row 1:Csoot-H :
-1.0000e+00 -1.0000e-00
Weighted norm of update = 1.7622e-04
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* -8.655e-19 2.428e-02 9.227e-10 9.227e-10 7.071e-16
Csoot-H 7.793e-19 9.757e-01 3.708e-08 3.708e-08 3.729e-14
--------------------------------------------------------------------------------------
================================== FINAL RESULT ===========================================================
Weighted norm of solution update = 1.7622e-04
Weighted norm of residual update = 2.0335e-10
Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid
------------------------------------------------------------------------------------------------------------
Csoot-* -8.655e-19 2.428e-02 9.227e-10 7.071e-16 8.655e-19 2.289e-10 3.781e-09
Csoot-H 7.793e-19 9.757e-01 3.708e-08 3.729e-14 6.617e-24 1.741e-10 3.800e-14
------------------------------------------------------------------------------------------------------------
IntefaceKinetics Object # 0
Number of Phases = 3
Temperature = 1.495e+03 Kelvin
Pressure = 1.01e+05 Pa
Phase:SpecName Prod_Rate MoleFraction kindexSP
-----------------------------------------------------------------
gas:H -3.833e-03 1.299e-02
gas:N2 0.000e+00 8.860e-01
gas:CH3 0.000e+00 0.000e+00
gas:CH4 0.000e+00 9.990e-03
gas:C2H2 -1.499e-04 9.990e-03
gas:H2 2.065e-03 3.996e-02
gas:OH -7.369e-05 9.990e-05
gas:H2O 3.846e-05 3.996e-02
gas:CO 3.788e-05 0.000e+00
gas:O2 -1.324e-06 9.990e-04
soot:CB-CB3 2.620e-04 1.000e+00
soot_interface:Csoot-* -8.655e-19 2.428e-02 0
soot_interface:Csoot-H 7.793e-19 9.757e-01 1
===========================================================================================================
Gas Temperature = 1495
Gas Pressure = 101325
Gas Phase: gas (0)
Name Conc MoleF SrcRate
(kmol/m^3) (kmol/m^2/s)
0 H 0.000105864 0.012987 -3.833498e-03
1 N2 0.0072224 0.886014 0.000000e+00
2 CH3 0 0 0.000000e+00
3 CH4 8.14342e-05 0.00999001 0.000000e+00
4 C2H2 8.14342e-05 0.00999001 -1.499311e-04
5 H2 0.000325737 0.03996 2.065063e-03
6 OH 8.14342e-07 9.99001e-05 -7.369195e-05
7 H2O 0.000325737 0.03996 3.846262e-05
8 CO 0 0 3.787743e-05
9 O2 8.14342e-06 0.000999001 -1.324046e-06
Sum of gas mole fractions= 1
Bulk Phase: soot (10)
Bulk Temperature = 1495
Bulk Pressure = 101325
Name Conc MoleF SrcRate
(kmol/m^3) (kmol/m^2/s)
0 CB-CB3 293.065 1 2.619849e-04
Bulk Weight Growth Rate = 0.0031467 kg/m^2/s
Bulk Growth Rate = 8.93949e-07 m/s
Bulk Growth Rate = 3218.22 microns / hour
Density of bulk phase = 3520 kg / m^3
= 3.52 gm / cm^3
Sum of bulk mole fractions= 1
Surface Phase: soot_interface (11)
Surface Temperature = 1495
Surface Pressure = 101325
Name Coverage SrcRate
0 Csoot-* 0.0242812 -8.654559e-19
1 Csoot-H 0.975719 -8.654559e-19
Sum of coverages = 1
================================ SOLVESP CALL SETUP ========================================
SOLVESP Called to calculate steady state residual
from a good initial guess
Bulk Phases have fixed compositions
Damping is ON
Reltol = 1.000e-06, Abstol = 1.000e-20
================================ INITIAL GUESS ========================================
IntefaceKinetics Object # 0
Number of Phases = 3
Temperature = 1.495e+03 Kelvin
Pressure = 1.01e+05 Pa
Phase:SpecName Prod_Rate MoleFraction kindexSP
-----------------------------------------------------------------
gas:H -3.833e-03 1.299e-02
gas:N2 0.000e+00 8.860e-01
gas:CH3 0.000e+00 0.000e+00
gas:CH4 0.000e+00 9.990e-03
gas:C2H2 -1.499e-04 9.990e-03
gas:H2 2.065e-03 3.996e-02
gas:OH -7.369e-05 9.990e-05
gas:H2O 3.846e-05 3.996e-02
gas:CO 3.788e-05 0.000e+00
gas:O2 -1.324e-06 9.990e-04
soot:CB-CB3 2.620e-04 1.000e+00
soot_interface:Csoot-* -8.655e-19 2.428e-02 0
soot_interface:Csoot-H 7.793e-19 9.757e-01 1
===========================================================================================
===============================Iteration 1 =================================
Steady Solve
Printout of residual and jacobian
Residual: weighted norm = 1.4792e-10
Index Species_Name Residual Resid/wtRes wtRes
0: soot_interface:Csoot-* : 8.928e-19 2.092e-10 4.268e-09
1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14
Jacobian:
Row 0:Csoot-* :
2.3127e+06 -5.7552e+04
Row 1:Csoot-H :
-1.0000e-00 -1.0000e-00
Weighted norm of update = 2.8875e-10
Name Prod_Rate XMol Conc Conc_Old wtConc
--------------------------------------------------------------------------------------
Csoot-* 2.965e-20 2.428e-02 9.227e-10 9.227e-10 9.227e-16
Csoot-H -5.218e-19 9.757e-01 3.708e-08 3.708e-08 3.708e-14
--------------------------------------------------------------------------------------
================================== FINAL RESULT ===========================================================
Weighted norm of solution update = 2.8875e-10
Weighted norm of residual update = 1.2324e-10
Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid
------------------------------------------------------------------------------------------------------------
Csoot-* 2.965e-20 2.428e-02 9.227e-10 9.227e-16 -2.965e-20 -6.947e-12 4.268e-09
Csoot-H -5.218e-19 9.757e-01 3.708e-08 3.708e-14 6.617e-24 1.741e-10 3.800e-14
------------------------------------------------------------------------------------------------------------
IntefaceKinetics Object # 0
Number of Phases = 3
Temperature = 1.495e+03 Kelvin
Pressure = 1.01e+05 Pa
Phase:SpecName Prod_Rate MoleFraction kindexSP
-----------------------------------------------------------------
gas:H -3.833e-03 1.299e-02
gas:N2 0.000e+00 8.860e-01
gas:CH3 0.000e+00 0.000e+00
gas:CH4 0.000e+00 9.990e-03
gas:C2H2 -1.499e-04 9.990e-03
gas:H2 2.065e-03 3.996e-02
gas:OH -7.369e-05 9.990e-05
gas:H2O 3.846e-05 3.996e-02
gas:CO 3.788e-05 0.000e+00
gas:O2 -1.324e-06 9.990e-04
soot:CB-CB3 2.620e-04 1.000e+00
soot_interface:Csoot-* 2.965e-20 2.428e-02 0
soot_interface:Csoot-H -5.218e-19 9.757e-01 1
===========================================================================================================
Gas Temperature = 1495
Gas Pressure = 101325
Gas Phase: gas (0)
Name Conc MoleF SrcRate
(kmol/m^3) (kmol/m^2/s)
0 H 0.000105864 0.012987 -3.833498e-03
1 N2 0.0072224 0.886014 0.000000e+00
2 CH3 0 0 0.000000e+00
3 CH4 8.14342e-05 0.00999001 0.000000e+00
4 C2H2 8.14342e-05 0.00999001 -1.499311e-04
5 H2 0.000325737 0.03996 2.065063e-03
6 OH 8.14342e-07 9.99001e-05 -7.369195e-05
7 H2O 0.000325737 0.03996 3.846262e-05
8 CO 0 0 3.787743e-05
9 O2 8.14342e-06 0.000999001 -1.324046e-06
Sum of gas mole fractions= 1
Bulk Phase: soot (10)
Bulk Temperature = 1495
Bulk Pressure = 101325
Name Conc MoleF SrcRate
(kmol/m^3) (kmol/m^2/s)
0 CB-CB3 293.065 1 2.619849e-04
Bulk Weight Growth Rate = 0.0031467 kg/m^2/s
Bulk Growth Rate = 8.93949e-07 m/s
Bulk Growth Rate = 3218.22 microns / hour
Density of bulk phase = 3520 kg / m^3
= 3.52 gm / cm^3
Sum of bulk mole fractions= 1
Surface Phase: soot_interface (11)
Surface Temperature = 1495
Surface Pressure = 101325
Name Coverage SrcRate
0 Csoot-* 0.0242812 2.964615e-20
1 Csoot-H 0.975719 2.964615e-20
Sum of coverages = 1