cadet / CADET-Core

A modular, fast, and accurate simulation framework for (bio)chemical processes
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Simulate correct mass transport for log transformed concentrations #240

Open ronald-jaepel opened 3 months ago

ronald-jaepel commented 3 months ago

Is your feature request related to a problem? Please describe. Models that use the pH (-log10(H+)) are challenging to get right. The simulation can be numerically difficult if done as H+ concentration (range approx. 1e-1 to 1e-14). Simulation of pH would lead to incorrect mixing results.

Describe the solution you'd like Is it possible to include a component-specific log transformation in the mass transfer equations? How would this transformation affect other modules, such as the reaction module that expects concentrations?

Describe alternatives you've considered Use either the numerically slow H+ or incorrect pH in simulations.