Enforce the limitations of the homo gc method for PC-SAFT more strictly #88
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
prehner
force-pushed
the
polar_homo_gc
branch
from
641478c to
946a52e
Compare
g-bauer
approved these changes
Dec 13, 2022
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This PR excludes additional molecules from the homo GC method when using integer inputs. Previously molecules were allowed that had multiple occurrences of the same polar or associating group or one polar and one associating group. Both of these cases are now disabled, because they extrapolate to fluids for which the combination rules were not designed/validated.
There are still molecules allowed that were not part of the parameter estimation, e.g., secondary and tertiary alcohols and alkenols. In particular for the latter the GC method can be assumed to extrapolate adequately robustly and the combination rules are unproblematic.