Fix Redlich-Kwong partial molar properties#1218
Conversation
Codecov Report
@@ Coverage Diff @@
## main #1218 +/- ##
=======================================
Coverage 65.43% 65.44%
=======================================
Files 320 320
Lines 46249 46250 +1
Branches 19657 19659 +2
=======================================
+ Hits 30265 30267 +2
+ Misses 13454 13453 -1
Partials 2530 2530
📣 Codecov can now indicate which changes are the most critical in Pull Requests. Learn more |
decaluwe
left a comment
decaluwe
left a comment
There was a problem hiding this comment.
Thanks for tackling this one, @speth. It looks good to me.
Is the idea that hopefully some day we will remove the check_cp flag from the checkThermo definition? I think it's the right call, right now, but does seem odd that just that specific property is excepted (and I certainly wouldn't want it viewed as a precedent for anyone who just doesn't feel like implementing a full thermo feature set, but I think that's easy enough for us to head off).
| getPartialMolarEnthalpies(ubar); | ||
| double p = pressure(); | ||
| for (size_t k = 0; k < nSpecies(); k++) { | ||
| ubar[k] -= p * m_partialMolarVolumes[k]; |
There was a problem hiding this comment.
Nice! I was fearing some long derivation on which I'd have to go and run due diligence to check 😂
speth
force-pushed
the
fix-998-redlich-kwong
branch
from
2642061 to
c72f095
Compare
|
Ah, that's an interesting point -- as I had it, it would have probably gone unnoticed to remove the I'm not necessarily worried about thermo models not providing a "complete" interface. I'd be more interested in defining what the minimal interface that a model needs to provide is, say to be compatible with the reactor network or 1D flame models. As it is, I don't know when you actually need to know the partial molar specific heats -- they appear in the 1D flame for the ideal gas case, but end up being replaced by the partial molar enthalpies in the non-ideal formulation (according to #1079). |
|
Ah, good point - the partial molar enthalpies being the generally correct approach, I would be slightly curious to see if there is a speed difference, or if we could just replace the partial molar specific heats in the ideal gas reactor with partial molar enthalpies, and be no worse for it. IIRC, one of J. Shepherd's students originally wrote asking for access to these partial molar entities, for use with non-ideal phases in |
3 participants
Changes proposed in this pull request
RedlichKwongMFTP::getPartialMolarCpRedlichKwongMFTP::getPartialMolarIntEnergiesIf applicable, fill in the issue number this pull request is fixing
Closes #998
Checklist
scons build&scons test) and unit tests address code coverage