Skip to content
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

Group Additivity Values-Missing groups and Various sources #637

Open
venoosam opened this issue Feb 20, 2024 · 0 comments
Open

Group Additivity Values-Missing groups and Various sources #637

venoosam opened this issue Feb 20, 2024 · 0 comments

Comments

@venoosam
Copy link

I am currently working on MMA (Methyl Methacrylate) oxidation mechanism generation. We noticed that RMG is calculating some of the group additivity values from different sources e.g. benson or other quantum calculations which is being problematic and not reflecting a correct thermo properties values. If they did the thermo values from one source would have been right but summation and relying on various sources gave wrong thermo properties and in some cases missing thermo groups. Such as MMA molecule and another isomers of MMA (C5H8O2)

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

No branches or pull requests

1 participant