Exposing getDeltaEnthalpies to Matlab interface.#659
Conversation
bryanwweber
left a comment
bryanwweber
left a comment
There was a problem hiding this comment.
Seems fine, some typos to fix though 😃
Codecov Report
@@ Coverage Diff @@
## master #659 +/- ##
==========================================
- Coverage 68.49% 68.49% -0.01%
==========================================
Files 368 368
Lines 40027 40030 +3
==========================================
+ Hits 27418 27419 +1
- Misses 12609 12611 +2
Continue to review full report at Codecov.
|
decaluwe
force-pushed
the
Matlab-RxnThermo
branch
from
d676b9a to
eb228f3
Compare
Codecov Report
@@ Coverage Diff @@
## master #659 +/- ##
==========================================
- Coverage 70.78% 70.78% -0.01%
==========================================
Files 373 373
Lines 43447 43450 +3
==========================================
Hits 30754 30754
- Misses 12693 12696 +3
Continue to review full report at Codecov.
|
Codecov Report
@@ Coverage Diff @@
## master #659 +/- ##
==========================================
- Coverage 70.78% 70.78% -0.01%
==========================================
Files 373 373
Lines 43451 43450 -1
==========================================
- Hits 30758 30754 -4
- Misses 12693 12696 +3
Continue to review full report at Codecov.
|
| % reaction. Units: J/kmol-K | ||
| % | ||
|
|
||
| dH = kinetics_get(a.id, 17, 2); |
There was a problem hiding this comment.
Sorry, I know I already approved this, but this should probably be dS and the Gibbs should probably be dG
There was a problem hiding this comment.
I was about to make the same request! 😁
There was a problem hiding this comment.
You guys are so rigid in your style preferences. :)
Fixed now - thanks for the catch!
The general intent here was to enable calculating reaction enthalpies in the Matlab toolbox, as part of the li-ion battery simulations in PR Cantera#563. This required several changes: - Create getDeltaEnthalpies.m in Matlab toolbox/@kinetics, as well as similar methods for Gibbs free energy and entropy of reaction - Add kin_getDelta to kineticsmethods.cpp. - Add getPartialMolarEnthalpies to metalPhase class (it returns all zeros). Note that similar methods are not enabled for the corresponding 'Standard State' methods, for the time being. Mainly because it is difficult for me to envision a significant use case, but also because of some lingering confusion between 'standard' and 'reference' states in Cantera's codebase.
3 participants
The general intent here was to enable calculating reaction enthalpies in the Matlab toolbox, as part of the li-ion battery simulations in PR #563.
This required several changes: