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Incorporating the LMR-R mixture rule into Cantera for the first time #1710
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pjsingal
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Burkelab clean
Incorporating the LMR-R mixture rule into Cantera for the first time
Jun 12, 2024
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1710 +/- ##
==========================================
- Coverage 73.23% 72.87% -0.37%
==========================================
Files 381 383 +2
Lines 54375 54616 +241
Branches 9251 9282 +31
==========================================
- Hits 39823 39802 -21
- Misses 11580 11832 +252
- Partials 2972 2982 +10 ☔ View full report in Codecov by Sentry. |
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…'t yet run (the version in previous commit both builds and runs)
…l speed by changing obj defs
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This reverts commit d355c9e.
…MRR ref materials
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Changes proposed in this pull request
LmrRate.cpp and LmrRate.h allow for vastly improved consideration of the mixture-dependent aspect of the rate constants for complex-forming ("pressure-dependent") reactions, using the new LMR-R mixture theory developed by the Burke Lab at Columbia University
This code builds, runs, and produces results that have been validated and peer-reviewed
LMR-R can handle three different representations of the pressure-dependent aspect of complex-forming reactions: Troe, PLOG, and Chebyshev
LMR-R calculates the mixture-dependent aspect using temperature-dependent third-body efficiencies that have been supplied by the user for at least one collider - these parameters can be provided in either relative or absolute terms, as long as the user's choice is consistent for all colliders in a given reaction
Description of the theory and instructions for implementation have been added to rate-constants.md and reactions.rst, respectively
Four new Python examples have been added
Checklist
[x] The pull request includes a clear description of this code change
[x] Commit messages have short titles and reference relevant issues
[x] Build passes (scons build & scons test) and unit tests address code coverage
[x] Style & formatting of contributed code follows contributing guidelines
[x] The pull request is ready for review