Fix IdealSolidSolnPhase and BinarySolutionTabulatedThermo #1442
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Tabulated molar volumes were not being included in YAML output
…hermo Calculate partial molar volumes based on linearly interpolated dV/dXtab rather than linearly interpolating the partial molar volumes themselves, which does not satisfy the identity Vm == sum(vm[k]*X[k]).
Codecov Report
@@ Coverage Diff @@
## main #1442 +/- ##
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+ Coverage 70.91% 70.93% +0.01%
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Files 369 369
Lines 55232 55235 +3
Branches 18196 18196
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+ Hits 39168 39179 +11
+ Misses 13602 13594 -8
Partials 2462 2462
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I'm curious about this identity you mentioned: It seems like it should be sum V_(m, k) = V_m and V_(m, k) = X_k V_m, analogous to partial pressures. Is it because V_(m, k) is the partial molar volume? |
…Thermo Previously, calculations of partial molar enthalpies, entropies, and chemical potentials were using the pure-species molar volumes rather than the ones calculated by inverting the tabulated mixture molar volume.
…Thermo Fixes behavior when the tabulated species mole fraction has become 1.0 to within machine precision, while the other species mole fraction is not quite zero.
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Yes, I meant |
ischoegl
approved these changes
Mar 2, 2023
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Changes proposed in this pull request
BinarySolutionTabulatedThermoto include tabulated molar volumesBinarySolutionTabulatedThermoso calculated values are consistent with the identityIdealSolidSolnPhase::gibbs_moleBinarySolutionTabulatedThermo, use molar volumes corresponding to the current mole fractions when calculating other thermo propertiesIf applicable, fill in the issue number this pull request is fixing
Closes #1301
Closes #1302
I was hoping this would also address #1303, but I still have some questions on that one about what the model is actually supposed to be doing.
Checklist
scons build&scons test) and unit tests address code coverage