montoyjh
commented
9 months ago This is a great idea that I'd love to see implemented. On Mon, Dec 18, 2023, 6:34 PM Richard Tran @.***> wrote:
Problem
At the moment, all analysis in pourbaix_diagram.py assumes that we are operating under room temperature. As a result, we assume all free energies will have a prefactor of 0.0591 for the pH variable i.e. pH k_B T ln(10) (in eV) where T= 298K (RT) and k_B T * ln(10) = 0.0591.
Is there a (chemical or implementation) reason why we do not make this more generalized by adding a temperature variable in the Pourbaix diagrams?
Maybe we can set it to a default of T = 298K so the behavior doesn't change, but still allow users to modify if they want to analyze aqueous electrochemical systems under different temperature conditions? If this is reasonable, I can submit a small pull request later to implement Proposed Solution
Add a temperature variable that changes the pH prefactor to any method or function that uses "PREFAC". Default all temperature variables to 298K so that the PREFAC value stays at 0.0591 unless the user manually changes temperature. Alternatives
No response
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CifLord
Problem
At the moment, all analysis in pourbaix_diagram.py assumes that we are operating under room temperature. As a result, we assume all free energies will have a prefactor of 0.0591 for the pH variable i.e. pH k_B T ln(10) (in eV) where T= 298K (RT) and k_B T * ln(10) = 0.0591.
Is there a (chemical or implementation) reason why we do not make this more generalized by adding a temperature variable in the Pourbaix diagrams? e.g. maybe Pourbaix diagrams are for room temperature analysis only and doesn't make sense beyond that temperature?
Maybe we can set it to a default of T = 298K so the behavior doesn't change, but still allow users to modify if they want to analyze aqueous electrochemical systems under different temperature conditions? If this is reasonable, I can submit a small pull request later to implement
Proposed Solution
Add a temperature variable that changes the pH prefactor to any method or function that uses "PREFAC". Default all temperature variables to 298K so that the PREFAC value stays at 0.0591 unless the user manually changes temperature.
Alternatives
No response