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[Test] Updated blessed output files using correct physical constants

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The output for these tests changed after the values of the physical constants
were updated in r1539.
This commit is contained in:
Ray Speth 2013-04-24 21:47:27 +00:00
parent a5bb695c24
commit e1702e74a8
12 changed files with 655 additions and 655 deletions
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1006
test_problems/ChemEquil_ionizedGas/output_blessed.txt
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94
test_problems/VCSnonideal/NaCl_equil/good_out.txt
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@ -191,19 +191,19 @@ VCS CALCULATION METHOD
--------------------------------------------------------------------------------
Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType
--------------------------------------------------------------------------------
NaCl(S) 4.7876981E+00 1.0000000E+00 -1.7452E+02 0
N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0
H2O(L) 1.9028209E+00 8.1756495E-01 -1.2400E+02 0
Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 0
OH- 1.8416226E-09 7.9127051E-10 -1.0883E+02 0
OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0
NaCl(S) 4.7876961E+00 1.0000000E+00 -1.7452E+02 0
N2 4.0000000E+00 9.7628453E-01 -2.3069E+01 0
H2O(L) 1.9028340E+00 8.1756460E-01 -1.2400E+02 0
Na+ 2.1230388E-01 9.1217698E-02 -1.0214E+02 0
OH- 1.8416159E-09 7.9126188E-10 -1.0883E+02 0
OH 3.7470071E-07 9.1453628E-08 -1.0769E+02 0
CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0
Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 KMolNum
H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum
H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum
H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum
NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum
O2 8.9465967E-69 2.1835990E-69 -1.8277E+02 KMolNum
Cl- 2.1230388E-01 9.1217698E-02 -7.2378E+01 KMolNum
H2O 9.7165652E-02 2.3715331E-02 -1.2400E+02 KMolNum
H2 1.8735036E-07 4.5726814E-08 -3.2618E+01 KMolNum
H+ 1.8416159E-09 7.9126188E-10 -1.5174E+01 KMolNum
NaCl 3.9992758E-32 9.7610778E-33 -1.7452E+02 KMolNum
O2 8.9458131E-69 2.1834147E-69 -1.8277E+02 KMolNum
--------------------------------------------------------------------------------
@ -228,15 +228,15 @@ VCS CALCULATION METHOD
| Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | |
PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234929E+02 |
1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434136E+02 |
2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676818E+02 |
0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73008478338E+02 |
1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04325817404E+02 |
2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35534332084E+02 |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 |
TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286862783E+03 |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
Total Dimensionless Gibbs Free Energy = G/RT = -1.2128673E+03
Total Dimensionless Gibbs Free Energy = G/RT = -1.2128686E+03
Elemental Abundances (kmol): Actual Target Type ElActive
O 2.000000000000E+00 2.000000000000E+00 0 1
@ -257,20 +257,20 @@ Chemical Potentials of the Species: (dimensionless)
(RT = 2.47896e+06 J/kmol)
Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)|
---------------------------------------------------------------------------------------------------------------------------------------------------
NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.355336768E+02 |
N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.227691608E+01 |
H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.359559843E+02 |
Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.168437494E+01 |
OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.004226720E-07 |
OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.035680380E-05 |
NaCl(S) 4.7876961E+00 -1.7451699E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.355343321E+02 |
N2 4.0000000E+00 -2.3045224E+01 0.0000000E+00 -2.4001206E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.227690170E+01 |
H2O(L) 1.9028340E+00 -1.2371564E+02 -8.6317845E-02 -2.0142535E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.359578440E+02 |
Na+ 2.1230388E-01 -1.0397603E+02 2.1455995E-01 -2.3945063E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.168459952E+01 |
OH- 1.8416159E-09 -9.1483592E+01 -4.0506503E-01 -2.0957392E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.004221673E-07 |
OH 3.7470071E-07 -9.1487044E+01 0.0000000E+00 -1.6207434E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.035319768E-05 |
CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.000000000E+00 |
Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.536587545E+01 |
H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.205047159E+01 |
H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.111492072E-06 |
H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.794452002E-08 |
NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.980042319E-30 |
O2 8.9465967E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.635179010E-66 |
-1.212867346E+03
Cl- 2.1230388E-01 -7.4214139E+01 2.1455995E-01 -2.3945063E+00 |-0.0000000E+00 | -7.2378E+01 |(4.01653E+00)| -1.536603459E+01 |
H2O 9.7165652E-02 -1.2026175E+02 0.0000000E+00 -3.7416336E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.204886924E+01 |
H2 1.8735036E-07 -1.5717224E+01 0.0000000E+00 -1.6900581E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.110957374E-06 |
H+ 1.8416159E-09 0.0000000E+00 1.7669917E+00 -2.0957392E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.794443227E-08 |
NaCl 3.9992758E-32 -1.0081009E+02 0.0000000E+00 -7.3706905E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.979415887E-30 |
O2 8.9458131E-69 -2.4673669E+01 0.0000000E+00 -1.5809748E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.635036559E-66 |
-1.212868628E+03
---------------------------------------------------------------------------------------------------------------------------------------------------
@ -309,7 +309,7 @@ OH 3.747e-07 9.146e-08 -2.670e+08
NaCl(S) 4.788e+00 1.000e+00 -4.326e+08
-------------------------------------------------------------
*************** NaCl_electrolyte *****************
Moles: 2.32742
Moles: 2.32744
NaCl_electrolyte:
@ -333,10 +333,10 @@ Moles: 2.32742
(J/kmol) (J/kmol)
------------- ------------ ------------ ------------ ------------
H2O(L) 0.817565 55.5084 -3.07399e+08 -3.06686e+08 0.917303
Cl- 0.0912175 6.1932 -1.79421e+08 -1.83974e+08 1.01322
H+ 7.91271e-10 5.37232e-08 -3.76154e+07 0 4.78537
Na+ 0.0912175 6.1932 -2.53199e+08 -2.57752e+08 1.01322
OH- 7.91271e-10 5.37232e-08 -2.69784e+08 -2.26784e+08 0.545262
Cl- 0.0912177 6.19321 -1.79421e+08 -1.83974e+08 1.01322
H+ 7.91262e-10 5.37226e-08 -3.76154e+07 0 4.78538
Na+ 0.0912177 6.19321 -2.53199e+08 -2.57752e+08 1.01322
OH- 7.91262e-10 5.37226e-08 -2.69784e+08 -2.26784e+08 0.545261
*************** air *****************
Moles: 4.09718
@ -350,22 +350,22 @@ Moles: 4.09718
1 kg 1 kmol
----------- ------------
enthalpy -206497 -5.736e+06 J
internal energy -295744 -8.215e+06 J
entropy 6929.48 1.925e+05 J/K
Gibbs function -2.27252e+06 -6.312e+07 J
heat capacity c_p 1052.34 2.923e+04 J/K
heat capacity c_v 753.001 2.092e+04 J/K
enthalpy -206469 -5.735e+06 J
internal energy -295716 -8.214e+06 J
entropy 6929.46 1.925e+05 J/K
Gibbs function -2.27249e+06 -6.312e+07 J
heat capacity c_p 1052.33 2.923e+04 J/K
heat capacity c_v 752.998 2.092e+04 J/K
X Y Chem. Pot. / RT
------------- ------------ ------------
O2 2.1836e-69 2.51554e-69 -182.771
H2 4.57308e-08 3.31893e-09 -32.6177
O2 2.18341e-69 2.51533e-69 -182.771
H2 4.57268e-08 3.31864e-09 -32.6178
CO2 0 0
H2O 0.0237184 0.0153834 -124.003
NaCl 9.76193e-33 2.05395e-32 -174.517
N2 0.976281 0.984617 -23.0692
OH 9.14616e-08 5.60016e-08 -107.694
H2O 0.0237153 0.0153814 -124.003
NaCl 9.76108e-33 2.05377e-32 -174.517
N2 0.976285 0.984619 -23.0692
OH 9.14536e-08 5.59966e-08 -107.694
*************** NaCl(S) *****************
Moles: 4.7877

60
test_problems/cathermo/HMW_graph_GvT/output_blessed.txt
View file

@ -13,33 +13,33 @@ Fixed Concentration of the System:
T, Pres, Aphi, Delta_G0, Delta_G, molarGibbs0, molarGibbs, Gibbs_ex, meanAC_moll, OsmCoeff-1, Gibbs_ex_Formula, IdealMixing
Kelvin, bars, sqrt(kg/gmol), kJ/gmol, kJ/gmol, kJ/kgWater, kJ/kgWater, kJ/kgWater, , , kJ/kgWater, kJ/kgWater
293.15, 1.01325, 0.388171, -8.81994, 0.0281518, -19715.3, -19699.4, -8.55527, 0.999275857, 0.284828391, -8.55527, 24.4417
298.15, 1.01325, 0.391447, -9.04161, -0.00455546, -19738.1, -19721.7, -8.48792, 1.00697377, 0.285503623, -8.48793, 24.8586
303.15, 1.01325, 0.394888, -9.2523, -0.0401229, -19761.2, -19744.4, -8.47441, 1.01169426, 0.285149994, -8.47441, 25.2755
313.15, 1.01325, 0.402262, -9.64279, -0.119784, -19808.3, -19790.8, -8.60278, 1.01304296, 0.281758709, -8.60278, 26.1092
323.15, 1.01325, 0.410293, -9.99482, -0.210534, -19856.7, -19838.6, -8.92949, 1.00500239, 0.275364003, -8.92949, 26.943
333.15, 1.01325, 0.418983, -10.311, -0.311811, -19906.1, -19887.8, -9.44562, 0.989182754, 0.266541029, -9.44562, 27.7768
343.15, 1.01325, 0.428341, -10.593, -0.422831, -19956.8, -19938.3, -10.1442, 0.967055992, 0.255753666, -10.1442, 28.6105
353.15, 1.01325, 0.438377, -10.8421, -0.542633, -20008.5, -19990.1, -11.0202, 0.939922258, 0.243373279, -11.0202, 29.4443
363.15, 1.01325, 0.44911, -11.0585, -0.670113, -20061.3, -20043.1, -12.0702, 0.908900029, 0.229693982, -12.0702, 30.278
373.15, 1.01418, 0.460559, -11.2422, -0.80406, -20115.2, -20097.4, -13.2927, 0.874931349, 0.214945074, -13.2927, 31.1118
383.15, 1.43379, 0.472737, -11.3928, -0.943349, -20170, -20152.8, -14.6866, 0.838832235, 0.199310422, -14.6866, 31.9456
393.15, 1.98674, 0.485682, -11.5087, -1.08648, -20225.8, -20209.3, -16.2545, 0.801217017, 0.182913805, -16.2545, 32.7793
403.15, 2.7028, 0.499432, -11.5883, -1.23212, -20282.5, -20266.9, -18, 0.762601332, 0.165845486, -18, 33.6131
413.15, 3.61539, 0.514026, -11.6294, -1.37896, -20340.1, -20325.6, -19.9283, 0.723396901, 0.148161838, -19.9283, 34.4468
423.15, 4.76165, 0.529514, -11.6295, -1.52576, -20398.5, -20385.3, -22.0467, 0.683929685, 0.129889688, -22.0467, 35.2806
433.15, 6.18235, 0.545955, -11.5858, -1.67144, -20457.7, -20446, -24.3645, 0.64445611, 0.111029683, -24.3645, 36.1144
443.15, 7.92187, 0.563414, -11.4949, -1.8151, -20517.7, -20507.6, -26.8932, 0.605177169, 0.0915587819, -26.8932, 36.9481
453.15, 10.0281, 0.581971, -11.3534, -1.95611, -20578.3, -20570.2, -29.6471, 0.566250414, 0.0714319193, -29.6471, 37.7819
463.15, 12.5524, 0.601719, -11.1573, -2.09422, -20639.6, -20633.6, -32.6429, 0.527799977, 0.0505828468, -32.6429, 38.6157
473.15, 15.5493, 0.622769, -10.9025, -2.22964, -20701.5, -20697.9, -35.9013, 0.489924798, 0.0289240925, -35.9013, 39.4494
483.15, 19.0767, 0.645254, -10.5846, -2.36325, -20763.9, -20763.1, -39.4466, 0.452705284, 0.00634592246, -39.4466, 40.2832
493.15, 23.1959, 0.669336, -10.199, -2.49675, -20826.8, -20829, -43.3084, 0.416208613, -0.0172859171, -43.3084, 41.1169
503.15, 27.9709, 0.695212, -9.74073, -2.63297, -20890.2, -20895.8, -47.5225, 0.380492894, -0.0421340312, -47.5225, 41.9507
513.15, 33.4693, 0.723127, -9.20474, -2.77622, -20954, -20963.4, -52.1325, 0.345610386, -0.0683953538, -52.1325, 42.7845
523.15, 39.7617, 0.753389, -8.58571, -2.93283, -21018.1, -21031.7, -57.1929, 0.311609996, -0.0963101812, -57.1929, 43.6182
533.15, 46.9226, 0.786394, -7.87817, -3.11191, -21082.6, -21100.9, -62.7721, 0.278539266, -0.126175738, -62.7721, 44.452
543.15, 55.0299, 0.822655, -7.07643, -3.32643, -21147.3, -21170.9, -68.9579, 0.24644614, -0.158366728, -68.9579, 45.2857
553.15, 64.1658, 0.862861, -6.17465, -3.59495, -21212.1, -21241.9, -75.8658, 0.215380867, -0.193367067, -75.8658, 46.1195
563.15, 74.4178, 0.907952, -5.16684, -3.94426, -21277.1, -21313.8, -83.6516, 0.1853986, -0.231820303, -83.6516, 46.9533
573.15, 85.879, 0.959258, -4.04685, -4.41371, -21342.2, -21386.9, -92.5326, 0.156563632, -0.27461274, -92.5326, 47.787
293.15, 1.01325, 0.388171, -8.81994, 0.0281314, -19715.3, -19699.4, -8.55533, 0.999273856, 0.284827963, -8.55531, 24.4417
298.15, 1.01325, 0.391448, -9.04161, -0.00457639, -19738.1, -19721.7, -8.48799, 1.00697173, 0.285503193, -8.48797, 24.8586
303.15, 1.01325, 0.394889, -9.2523, -0.0401443, -19761.2, -19744.4, -8.47448, 1.0116922, 0.285149559, -8.47446, 25.2755
313.15, 1.01325, 0.402263, -9.64279, -0.119806, -19808.3, -19790.8, -8.60286, 1.01304086, 0.281758267, -8.60284, 26.1092
323.15, 1.01325, 0.410293, -9.99482, -0.210557, -19856.6, -19838.6, -8.92956, 1.00500026, 0.275363552, -8.92954, 26.943
333.15, 1.01325, 0.418984, -10.311, -0.311835, -19906.1, -19887.8, -9.4457, 0.989180616, 0.266540568, -9.44568, 27.7768
343.15, 1.01325, 0.428342, -10.593, -0.422856, -19956.8, -19938.3, -10.1443, 0.967053855, 0.255753194, -10.1443, 28.6105
353.15, 1.01325, 0.438378, -10.8421, -0.542659, -20008.5, -19990.1, -11.0202, 0.939920132, 0.243372797, -11.0202, 29.4443
363.15, 1.01325, 0.449111, -11.0585, -0.670139, -20061.3, -20043.1, -12.0702, 0.908897922, 0.229693487, -12.0702, 30.278
373.15, 1.01418, 0.46056, -11.2422, -0.804088, -20115.2, -20097.4, -13.2928, 0.87492927, 0.214944567, -13.2927, 31.1118
383.15, 1.43379, 0.472738, -11.3928, -0.943377, -20170, -20152.8, -14.6867, 0.838830189, 0.199309902, -14.6867, 31.9456
393.15, 1.98674, 0.485683, -11.5087, -1.08651, -20225.8, -20209.3, -16.2546, 0.801215009, 0.182913271, -16.2546, 32.7793
403.15, 2.7028, 0.499432, -11.5883, -1.23215, -20282.5, -20266.9, -18.0001, 0.762599367, 0.165844936, -18, 33.6131
413.15, 3.61539, 0.514027, -11.6294, -1.37899, -20340.1, -20325.6, -19.9284, 0.723394983, 0.148161272, -19.9283, 34.4468
423.15, 4.76165, 0.529515, -11.6295, -1.52579, -20398.5, -20385.3, -22.0468, 0.683927817, 0.129889106, -22.0468, 35.2806
433.15, 6.18235, 0.545956, -11.5858, -1.67148, -20457.7, -20446, -24.3646, 0.644454295, 0.111029083, -24.3646, 36.1144
443.15, 7.92187, 0.563415, -11.4949, -1.81513, -20517.7, -20507.6, -26.8933, 0.60517541, 0.0915581618, -26.8933, 36.9481
453.15, 10.0281, 0.581972, -11.3534, -1.95615, -20578.3, -20570.2, -29.6472, 0.566248714, 0.0714312787, -29.6472, 37.7819
463.15, 12.5524, 0.60172, -11.1573, -2.09425, -20639.6, -20633.6, -32.6431, 0.527798339, 0.0505821845, -32.6431, 38.6157
473.15, 15.5493, 0.62277, -10.9025, -2.22968, -20701.5, -20697.9, -35.9014, 0.489923224, 0.0289234071, -35.9014, 39.4494
483.15, 19.0767, 0.645255, -10.5846, -2.36329, -20763.9, -20763.1, -39.4468, 0.452703777, 0.00634521229, -39.4468, 40.2832
493.15, 23.1959, 0.669337, -10.199, -2.49679, -20826.8, -20829, -43.3086, 0.416207176, -0.0172866537, -43.3086, 41.1169
503.15, 27.9709, 0.695214, -9.74073, -2.63301, -20890.2, -20895.8, -47.5226, 0.380491529, -0.0421347963, -47.5226, 41.9507
513.15, 33.4693, 0.723128, -9.20474, -2.77626, -20954, -20963.4, -52.1327, 0.345609097, -0.0683961497, -52.1327, 42.7845
523.15, 39.7617, 0.753391, -8.58571, -2.93288, -21018.1, -21031.7, -57.1931, 0.311608785, -0.0963110104, -57.1931, 43.6182
533.15, 46.9226, 0.786395, -7.87817, -3.11195, -21082.6, -21100.9, -62.7723, 0.278538136, -0.126176604, -62.7723, 44.452
543.15, 55.0299, 0.822656, -7.07643, -3.32647, -21147.3, -21170.9, -68.9581, 0.246445094, -0.158367633, -68.9581, 45.2857
553.15, 64.1658, 0.862862, -6.17465, -3.59499, -21212.1, -21241.9, -75.866, 0.215379908, -0.193368016, -75.866, 46.1195
563.15, 74.4178, 0.907954, -5.16684, -3.9443, -21277.1, -21313.8, -83.6518, 0.185397731, -0.231821303, -83.6519, 46.9533
573.15, 85.879, 0.959259, -4.04685, -4.41376, -21342.2, -21386.9, -92.5327, 0.156562857, -0.274613795, -92.5328, 47.787

28
test_problems/cathermo/HMW_test_1/output_noD_blessed.txt
View file

@ -36,23 +36,23 @@ a2 = 3.04284e-10
OH- 7.5986e-07 0.54365 2.06431e-08 1.3977e-06
Species Standard chemical potentials (kJ/gmol)
------------------------------------------------------------
H2O(L) -306.685777
Cl- -131.066575
H2O(L) -306.685728
Cl- -131.066416
H+ 0
Na+ -311.162266
OH- -226.881844
Na+ -311.16189
OH- -226.88157
------------------------------------------------------------
Some DeltaSS values: Delta(mu_0)
NaCl(S): Na+ + Cl- -> NaCl(S): 9.59844 kJ/gmol
: 3.871963 (dimensionless)
: 1.681572 (dimensionless/ln10)
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+) = -311.1623
G0(Cl-) = -131.0666
OH-: H2O(L) - H+ -> OH-: 79.80393 kJ/gmol
: 32.19251 (dimensionless)
: 13.98103 (dimensionless/ln10)
G0(OH-) = -226.8818
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)) = -306.6858
G0(H2O(L)) = -306.6857
------------------------------------------------------------

20
test_problems/cathermo/HMW_test_3/output_noD_blessed.txt
View file

@ -37,17 +37,17 @@ Index Name MoleF MolalityCropped Charge
OH- 6.51352e-07 0.466017 2.06431e-08 1.3977e-06
Species Standard chemical potentials (kJ/gmol)
------------------------------------------------------------
H2O(L) -317.175857
Cl- -186.016505
H2O(L) -317.175788
Cl- -186.016281
H+ 0
Na+ -441.617685
OH- -322.002524
Na+ -441.617151
OH- -322.002134
------------------------------------------------------------
Some DeltaSS values: Delta(mu_0)
NaCl(S): Na+ + Cl- -> NaCl(S): 195.0038 kJ/gmol
: 78.66355 (dimensionless)
: 34.16315 (dimensionless/ln10)
OH-: H2O(L) - H+ -> OH-: -4.826667 kJ/gmol
: -1.947053 (dimensionless)
: -0.8455945 (dimensionless/ln10)
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)
------------------------------------------------------------

6
test_problems/diamondSurf/runDiamond_blessed.out
View file

@ -2,7 +2,7 @@ Number of species = 4
Number of species in diamond = 1
Number of species in diamond_100 = 8
Number of reactions = 20
0 1 -8.95751e-05
0 1 -8.95749e-05
1 2 4.48403e-05
2 3 -3.51539e-08
3 4 nil
@ -21,8 +21,8 @@ Coverages:
0 c6HH 0.462262
1 c6H* 0.037052
2 c6*H 0.474283
3 c6** 0.0219445
4 c6HM 0.00174648
3 c6** 0.0219442
4 c6HM 0.00174652
5 c6HM* 2.56272e-05
6 c6*M 0.00264858
7 c6B 3.8171e-05

32
test_problems/negATest/negATest_blessed.out
View file

@ -1,20 +1,20 @@
Number of species = 12
Number of reactions = 12
rop [ 0000:O ] = 0.44705
rop [ 0001:O2 ] = -0.0021443
rop [ 0002:N ] = 0
rop [ 0003:NO ] = -279.36
rop [ 0004:NO2 ] = 0.0021432
rop [ 0005:N2O ] = 278.92
rop [ 0006:N2 ] = 0.4449
rop [ 0007:NH ] = -279.36
rop [ 0008:H ] = 279.36
rop [ 0009:H2O ] = 0
rop [ 0010:NH2 ] = 0
rop [ 0011:AR ] = 0
rop [ 0:O ] = 0.447052
rop [ 1:O2 ] = -0.0021443
rop [ 2:N ] = 0
rop [ 3:NO ] = -279.361
rop [ 4:NO2 ] = 0.00214319
rop [ 5:N2O ] = 278.914
rop [ 6:N2 ] = 0.444906
rop [ 7:NH ] = -279.359
rop [ 8:H ] = 279.359
rop [ 9:H2O ] = 0
rop [ 10:NH2 ] = 0
rop [ 11:AR ] = 0
number of reactions = 12
fwd_rop[ 0] = 479.305 rev_rop[ 0] = 97.9402
fwd_rop[ 1] = -128.202 rev_rop[ 1] = -26.1965
fwd_rop[ 0] = 479.304 rev_rop[ 0] = 97.94
fwd_rop[ 1] = -128.201 rev_rop[ 1] = -26.1964
fwd_rop[ 2] = 0 rev_rop[ 2] = 0
fwd_rop[ 3] = -0 rev_rop[ 3] = -0
fwd_rop[ 4] = 0 rev_rop[ 4] = 1.10334e-06
@ -22,6 +22,6 @@ fwd_rop[ 5] = 0 rev_rop[ 5] = 0
fwd_rop[ 6] = 0 rev_rop[ 6] = 0
fwd_rop[ 7] = 0 rev_rop[ 7] = 0
fwd_rop[ 8] = 0 rev_rop[ 8] = 6.58592e-06
fwd_rop[ 9] = 0.4449 rev_rop[ 9] = 0
fwd_rop[ 9] = 0.444906 rev_rop[ 9] = 0
fwd_rop[ 10] = 0 rev_rop[ 10] = 0
fwd_rop[ 11] = 0 rev_rop[ 11] = 0.0021432
fwd_rop[ 11] = 0 rev_rop[ 11] = 0.00214319

44
test_problems/pureFluidTest/output_blessed.txt
View file

@ -1,4 +1,4 @@
psat(273.16) = 610.2
psat(273.16) = 610.157
Comparisons to NIST: (see http://webbook.nist.gov):
H0(298.15) = -2.41825e+08 J/kmol
@ -7,10 +7,10 @@ S0(298.15) = 188938 J/kmolK
Ideal Gas Standard State:
T Cp0 S0 -(G0-H298)/T H0-H298
(K) (J/molK) (J/molK) (J/molK) (kJ/mol)
298.15 33.5708 188.9 188.9 0
500 35.2032 206.6 192.8 6.922
600 36.2894 213.1 195.7 10.5
1000 41.2083 232.8 206.8 25.98
298.15 33.5708 188.938 188.938 0
500 35.2032 206.631 192.787 6.92212
600 36.2894 213.144 195.651 10.4959
1000 41.2083 232.809 206.831 25.9778
H_liq(298.15, onebar) = -2.85839e+08 J/kmol
@ -19,22 +19,22 @@ S_liq(298.15, onebar) = 70033.8 J/kmolK
Liquid 1bar or psat Standard State
T press psat Cp0 S0 -(G0-H298)/T H0-H298
(K) (bar) (bar) (J/molK) (J/molK) (J/molK) (kJ/mol)
273.19 1 0.00611488 75.66 63.42 70.33 -1.887
298.15 1 0.0316222 75.35 70.03 70.03 0
300 1 0.0352821 75.32 70.5 70.04 0.1394
373.15 1.01429 1.01227 75.95 86.96 71.8 5.658
400 2.45845 2.45354 76.73 92.26 72.99 7.709
500 26.4023 26.3496 83.78 109.9 78.55 15.68
273.19 1 0.00611488 75.6592 63.4244 70.331 -1.88682
298.15 1 0.0316222 75.3497 70.0338 70.0338 0
300 1 0.0352821 75.3212 70.4998 70.0352 0.13937
373.15 1.01429 1.01227 75.9509 86.9591 71.7957 5.65822
400 2.45845 2.45354 76.7271 92.2588 72.9863 7.70899
500 26.4023 26.3496 83.779 109.914 78.5506 15.6817
Liquid Densities:
T press psat Density molarVol
(K) (bar) (bar) (kg/m3) (m3/kmol)
273.19 1 0.00611488 999.8 0.01802
298.15 1 0.0316222 997.1 0.01807
300 1 0.0352821 996.6 0.01808
373.15 1.01429 1.01227 958.3 0.0188
400 2.45845 2.45354 937.5 0.01922
500 26.4023 26.3496 831.5 0.02167
273.19 1 0.00611488 999.824 0.0180192
298.15 1 0.0316222 997.121 0.018068
300 1 0.0352821 996.633 0.0180769
373.15 1.01429 1.01227 958.305 0.0187999
400 2.45845 2.45354 937.491 0.0192172
500 26.4023 26.3496 831.472 0.0216676
Table of increasing Enthalpy at 1 atm
@ -46,23 +46,23 @@ Table of increasing Enthalpy at 1 atm
-1.56665e+07, 345.851, 0, 976.14, 4507.6, -1.7225e+07
-1.55665e+07, 369.663, 0, 960.78, 4787.2, -1.7336e+07
-1.54665e+07, 373.177, 0.0377465, 15.583, 5055.4, -1.7353e+07
-1.53665e+07, 373.177, 0.0820536, 7.2323, 5323.3, -1.7353e+07
-1.53665e+07, 373.177, 0.0820536, 7.2323, 5323.4, -1.7353e+07
-1.52665e+07, 373.177, 0.126361, 4.7088, 5591.3, -1.7353e+07
-1.51665e+07, 373.177, 0.170668, 3.4908, 5859.3, -1.7353e+07
-1.50665e+07, 373.177, 0.214975, 2.7734, 6127.2, -1.7353e+07
-1.50665e+07, 373.177, 0.214975, 2.7734, 6127.3, -1.7353e+07
-1.49665e+07, 373.177, 0.259282, 2.3006, 6395.2, -1.7353e+07
-1.48665e+07, 373.177, 0.303589, 1.9655, 6663.2, -1.7353e+07
-1.47665e+07, 373.177, 0.347897, 1.7157, 6931.2, -1.7353e+07
-1.46665e+07, 373.177, 0.392204, 1.5222, 7199.1, -1.7353e+07
-1.45665e+07, 373.177, 0.436511, 1.3679, 7467.1, -1.7353e+07
-1.44665e+07, 373.177, 0.480818, 1.242, 7735.1, -1.7353e+07
-1.43665e+07, 373.177, 0.525125, 1.1373, 8003, -1.7353e+07
-1.43665e+07, 373.177, 0.525125, 1.1373, 8003.1, -1.7353e+07
-1.42665e+07, 373.177, 0.569432, 1.0489, 8271, -1.7353e+07
-1.41665e+07, 373.177, 0.613739, 0.97328, 8539, -1.7353e+07
-1.40665e+07, 373.177, 0.658047, 0.90781, 8806.9, -1.7353e+07
-1.40665e+07, 373.177, 0.658047, 0.90781, 8807, -1.7353e+07
-1.39665e+07, 373.177, 0.702354, 0.85059, 9074.9, -1.7353e+07
-1.38665e+07, 373.177, 0.746661, 0.80016, 9342.9, -1.7353e+07
-1.37665e+07, 373.177, 0.790968, 0.75537, 9610.8, -1.7353e+07
-1.37665e+07, 373.177, 0.790968, 0.75537, 9610.9, -1.7353e+07
-1.36665e+07, 373.177, 0.835275, 0.71533, 9878.8, -1.7353e+07
-1.35665e+07, 373.177, 0.879582, 0.67932, 10147, -1.7353e+07
-1.34665e+07, 373.177, 0.923889, 0.64677, 10415, -1.7353e+07

2
test_problems/python/frac_blessed.out
View file

@ -24,7 +24,7 @@ Forward rate constants:
[ 1.00000000e+13 3.98107200e+04]
Fwd rate of progress, kf*concentration product, difference:
1.57504383393e-08 1.57504383393e-08 0.0
1.57505106844e-08 1.57505106844e-08 0.0
Reactant stoichiometric coefficients:
[[ 0. 0.7]

2
test_problems/python/tut2/output_blessed.txt
View file

@ -4,4 +4,4 @@
[ 0.9 0.1 0. 0. 0. 0. 0. 0. ]
-58790420.4878 95433464.4456
-58790419.2171 95433492.2147

2
test_problems/rankine_democxx/output_blessed.txt
View file

@ -1,6 +1,6 @@
1 300 101325 -1.58581e+07 3913.2 0
2s 300.014 800000 -1.58574e+07 3913.2 0
2 300.126 800000 -1.5857e+07 3914.75 0
2 300.126 800000 -1.58569e+07 3914.73 0
3 443.624 800000 -1.32016e+07 10183 1
4s 373.177 101325 -1.3553e+07 10183 0.89
4 373.177 101325 -1.34827e+07 10371.3 0.92

14
test_problems/surfSolverTest/results2_blessed.txt
View file

@ -3,16 +3,16 @@ Gas Pressure = 1.01e+05
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
0 H 8.69602e-05 0.00999001 -2.365619e-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
4 C2H2 8.69602e-05 0.00999001 -1.007791e-04
5 H2 0.000347841 0.03996 1.282498e-03
6 OH 8.69602e-07 9.99001e-05 -7.542502e-05
7 H2O 0.000347841 0.03996 3.880308e-05
8 CO 0 0 3.843405e-05
9 O2 8.69601e-06 0.000999001 -9.060705e-07
9 O2 8.69602e-06 0.000999001 -9.060640e-07
Sum of gas mole fractions= 1
Bulk Phase: soot (10)
@ -20,7 +20,7 @@ Bulk Temperature = 1.4e+03
Bulk Pressure = 1.01e+05
Name Conc MoleF SrcRate
(kmol/m^3) (kmol/m^2/s)
0 CB-CB3 293.065 1 1.631252e-04
0 CB-CB3 293.065 1 1.631241e-04
Bulk Weight Growth Rate = 0.00196 kg/m^2/s
Bulk Growth Rate = 5.57e-07 m/s
Bulk Growth Rate = 2e+03 microns / hour