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This can be used for gasses that participate in acid/base equilibria Can be used for atmospheric CO2, for example. In the _diff_pos_neg method of the System class, the alpha value calculation is moved out of the if/else to ensure that the new concentrations are calculated correctly
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Replacing the inefficient "double minimization" that I employed in #6 with a "simple" constraint upon the concentration of one of the species in the general minimization is a brilliant idea. This makes very good sense, both chemically and computationally. It also makes the concept more general (not only CO2, but any other gas with acid-base properties when dissolved in water). Beautiful code: in just a few lines you tell the entire story! I have adapted the test script from #6 to use |
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This can be used for gasses that participate in acid/base equilibria
Can be used for atmospheric CO2, for example. In the _diff_pos_neg method of the System class, the alpha value calculation is moved out of the if/else to ensure that the new concentrations are calculated correctly
Compare to @mhverts nice GH-6 which does something similar but with a System subclass.
See example usage here: https://gist.github.com/rnelsonchem/709d64446b042127191bc03892d142c0