Reaction re-work#1181
Conversation
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1181 +/- ##
==========================================
+ Coverage 95.19% 95.20% +0.01%
==========================================
Files 53 53
Lines 3951 4045 +94
==========================================
+ Hits 3761 3851 +90
- Misses 190 194 +4 ☔ View full report in Codecov by Harness. 🚀 New features to boost your workflow:
|
|
This should make #1123 easier! |
| return self.p_0 | ||
| else: | ||
| return 0 | ||
|
|
There was a problem hiding this comment.
add a deprecation warning here
…ve source creation
- Introduced a new skill for scaffolding FESTIM components, including templates for surface-integrated derived quantities and flux boundary conditions. - Created a review branch skill to facilitate the review process against the main branch, ensuring adherence to style rules and completeness of tests and documentation. - Added a verification case skill to scaffold MMS or analytical verification cases, including detailed steps for deriving source terms and checking convergence orders. - Implemented MMS patterns for system tests, providing templates for steady-state and transient cases, as well as handling multi-species and other geometries. - Updated CLAUDE.md with comprehensive guidelines on the FESTIM codebase, including layout, environment setup, commands, target conventions, and roadmap for in-flight reworks. - Added minimal working examples (MWE) and corresponding tests to demonstrate the usage of species and reactions within the FESTIM framework.
|
|
||
| .. math:: | ||
|
|
||
| R = k_1 \\prod_i c_i^{\\text{reactant}} - k_2 \\prod_j c_j^{\\text{product}} |
There was a problem hiding this comment.
@ck768 is this form enough to account for hydride?
There was a problem hiding this comment.
No, I don't think the HNGD equations are mass-action rates. Dissolution and nucleation are related to how far the concentration is out of equilibrium, and nucleation is super non-linear using JMAK kinetics
Source (nucleation, dissolution) ~ K*(C - equilibrium)
There was a problem hiding this comment.
is this a source or a reaction? the difference being that there are reactants/products in a reaction
There was a problem hiding this comment.
@ck768 with this PR, the reaction rates (k) can be whatever function of temperature, space, time, and concentration we want!
There was a problem hiding this comment.
ah gotcha, that makes sense. So if the transport equation (for example dissolution) is:
dc_mobile/dt = K_dissolution * (c_mobile - threshold_dissolution),
this generic reaction class would K_dissolution, which depends on some arbitrary values/temp/etc/?
There was a problem hiding this comment.
yes K_dissolution can be anything but the form of the equation is still a bit rigid.
here the dissolution "reaction" is: hydride -> mobile
but the rate/source is not K_dissolution * c_hydride right?
3 participants
Description
Summary
Related Issues
Motivation and Context
Type of Change
Testing
pytest)Code Quality Checklist
ruff format .)ruff check .)Documentation
Breaking Changes
Screenshots/Examples
Additional Notes