Skip to content

Navigation Menu

Sign in
Appearance settings

Search code, repositories, users, issues, pull requests...

Provide feedback

We read every piece of feedback, and take your input very seriously.

Saved searches

Use saved searches to filter your results more quickly
Sign up
Appearance settings

Soave-Redlich-Kwong EOS #1423

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Draft
corykinney wants to merge 17 commits into Cantera:main
base: main
Choose a base branch
Loading
from corykinney:SRK
Draft

Soave-Redlich-Kwong EOS #1423

corykinney wants to merge 17 commits into Cantera:main from corykinney:SRK

Conversation

@corykinney
Copy link
Contributor

@corykinney corykinney commented Jan 12, 2023 •
edited
Loading

Closes Cantera/enhancements#159

Proposed changes:

  • Add SoaveRedlichKwong class
  • Moved shared cubic EoS functionality to MixtureFugacityTP

Derivations at https://github.com/corykinney/Soave-Redlich-Kwong.

To do:

  • Finish derivations and implementations for thermodynamic properties
  • Implement tests similar to RedlichKwongMFTP/PengRobinson
  • Consolidate shared functionality of all three in MixtureFugacityTP
  • Clean up commit history

Checklist

  • The pull request includes a clear description of this code change
  • Commit messages have short titles and reference relevant issues
  • Build passes (scons build & scons test) and unit tests address code coverage
  • Style & formatting of contributed code follows contributing guidelines
  • The pull request is ready for review

bryanwweber reacted with hooray emoji bryanwweber reacted with heart emoji bryanwweber reacted with rocket emoji 
Copied from `PengRobinson`/`RedlichKwongMFTP`
Also copied over other variable declarations to the header file
Add `SoaveRedlichKwong` to `ThermoFactory`
Change coefficients to original SRK values
Fix build issues
Fix typo in `isothermal_compressibility` and `thermal_expansion_coeff` and remove unused variables
Copy link

codecov bot commented Jan 12, 2023 •
edited
Loading

Codecov Report

Merging #1423 (74d7624) into main (2ce92ea) will decrease coverage by 0.48%.
The diff coverage is 0.00%.

❗ Current head 74d7624 differs from pull request most recent head d9e783a. Consider uploading reports for the commit d9e783a to get more accurate results

@@ Coverage Diff @@
## main #1423 +/- ##
==========================================
- Coverage 70.78% 70.30% -0.48% 
==========================================
 Files 373 375 +2 
 Lines 53872 54252 +380 
 Branches 17579 17707 +128 
==========================================
+ Hits 38131 38141 +10 
- Misses 13339 13709 +370 
 Partials 2402 2402
Impacted Files Coverage Δ
include/cantera/thermo/SoaveRedlichKwong.h 0.00% <0.00%> (ø)
src/thermo/SoaveRedlichKwong.cpp 0.00% <0.00%> (ø)
src/thermo/ThermoFactory.cpp 78.71% <0.00%> (-0.40%) ⬇️

... and 4 files with indirect coverage changes

📣 We’re building smart automated test selection to slash your CI/CD build times. Learn more 

Removed `getIsothermalCompressibility` and `getThermalExpansionCoeff` from `PengRobinson_Test` and `RedlichKwongMFTP_Test`.
Add finite difference tests to `TestConsistency` as `betaT_eq_minus_dmv_dP_const_T_div_mv` and `alphaV_eq_dmv_dT_const_P_div_mv`.
Copy link
Contributor Author

corykinney commented Apr 27, 2023 •
edited
Loading

@ischoegl I'm currently working on this, and I had some questions regarding MixtureFugacityTP and how to refactor some things to simplify the common functionality between PengRobinson, RedlichKwongMFTP and the SoaveRedlichKwong class that I'm working on. Who would be best to direct the questions to?

Copy link
Member

ischoegl commented Apr 27, 2023 •
edited
Loading

@ischoegl I'm currently working on this, and I had some questions regarding MixtureFugacityTP and how to refactor some things to simplify the common functionality between PengRobinson, RedlichKwongMFTP and the SoaveRedlichKwong class that I'm working on. Who would be best to direct the questions to?

Likely @decaluwe or @speth. Thus far, I have more or less steered clear of equations-of-state related work, and don't know enough about the infrastructure. You may also ask @gkogekar as she implemented PengRobinson as far as I recall.

Copy link
Contributor

What else is needed to move this PR along @corykinney ?

Copy link
Contributor Author

What else is needed to move this PR along @corykinney ?

Hi, sorry for the delayed response @wandadars! I got a bit stuck at the derivation of the Helmholtz energy departure function and chemical potential, so if you are able to contribute to that, that would be great. I just haven't had the time to sit down and work through that part of the derivation. The progress I had implemented so far is summarized in the document I made up until that point https://github.com/corykinney/Soave-Redlich-Kwong/blob/main/SRK.pdf

Copy link
Contributor

Do you have a latex file for the document?

Copy link
Contributor Author

Do you have a latex file for the document?

I just uploaded the files to the repository if you want to take a look at them. I'm newer to LaTeX, so if it's a bit disorganized or not using best practices, that's why. I appreciate your help!

Copy link
Member

Posting a link to a recent UG question here. What is the current status of this PR?

Copy link
Contributor Author

@ischoegl There's still a decent amount of work left to do on this pull request, as I rarely get opportunities to work on it anymore. I could draft a more detailed list of things already done/to do in case someone else wants to use this as a starting point before I come around to working on it again.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Reviewers

No reviews

Assignees

No one assigned

Projects

No open projects

Milestone

No milestone

Development

Successfully merging this pull request may close these issues.

Soave-Redlich-Kwong (SRK) EOS

AltStyle によって変換されたページ (->オリジナル) /