Add switch between pH or proton concentration #239
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…tration Add the ###_USE_PROTON_CONCENTRATION flag, which if True sets component 1 to proton concentration and if False sets component 1 to pH (= -log10(proton concentration)). For the colloidal binding, which can be used with or without pH effects entirely: Rename the COL_USE_PH flag to COL_INCLUDE_PH, which if True treats component 1 as either pH or proton concentration and if False treats component 1 as a regular component.
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The first option could benefit from component-specific solver tolerances (to be implemented...) |
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For models that include pH effects two use-cases can be interesting:
Option 1 is thermodynamically correct, but could lead to numerical precision problems if a pH of 10-14 is to be simulated as the concentration of H+ would be as low as 1e-14.
Option 2 leads to incorrect mixing results (a 1:1 mixture of pH 1 and pH 9 is not pH 5 but ~ pH 1.3) but is numerically easier and can still be useful if experiments with a constant pH are simulated.
As the CADET philosophy so far has been to give the user the choice, the suggestion is to add a switch parameter that decides if the model uses proton concentration or pH.
This PR is a starting point for that addition.
ToDos: