![]() The equations also have discontinuities in them (for instance, an overflow may activate when the volume in a tank exceed some level), which may also require special handling. Quantities like concentration and volume can get very small but they have to remain positive throughout the computation, otherwise the equations and results do not make sense. The vastly different time scales in chemical reactions mean that the ODEs are usually stiff however, this is quite a classical problem and there are standard methods (implicit solvers) that should be able to handle this. ![]() However, standard implementations of ODE solvers do not work as well as we had hoped. Prior research led to a tool that construct the ODEs from a high-level description of the chemical process. The process is then described as a big system of ordinary differential equations (ODEs) specifying the concentrations of the chemical reactants in each compartment and other quantities like temperature. ![]() In a compartment model, the total volume in a chemical process is divided in multiple compartments that are assumed to be well mixed.
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