Lithium rebase #666
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Lithium rebase #666
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since desorbed mols are liquid phase, change in entropy with adsorption to surface should be less
This reverts commit 98f52fc.
Abraham and Mintz parameters fitted using COSMO-RS data and solute parameter database viscosity parameters taken from DEC
Surface Carbonate CO 2F Decomposition is left out because it results in 4 products which RMG currently cannot handle
… carbonate compounds properties for the mixture are estimates
the old reactions were for an electronic state where the reaction was not barrierless
here we move to a higher up rule in the tree to estimate this particular reaction
based on Pynta calculations with a simple reaction error cancellation scheme
based on Pynta calculations
This is to make them consistent with Li families
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This PR is intended to replace PR #605 . PR #648 introduced a lot of AEC and BAC values that conflict with those introduced in the original
lithiumbranch. As a result, rebasing it onto the latestmaincould be a chore. I have separatedlithiumbranch into two parts:This branch, which includes all the changes necessary to make the echem-rebase branch of RMG-Py function properly.
Another branch that contains all the AECs, BACs, and new reference sets. It has not been rebased onto the latest main yet due to the large amount of conflicts.
I have created a backup branch that contains all the commits in
lithium, but with commits involving quantum data moved to the end.This PR also includes several new commits necessary to make CO2 reduction models.
The intention is to merge both this branch and the
echem-rebasebranch so we can get a minimum viable product that can do Li and CO2RR model generation.