Symbolic preprocessing for simulation of PDE models of chemical processes Original Research Article

First principle modeling of chemical processes very often leads to a mixed system of partial differential equations (PDEs) and differential algebraic equations (DAEs) which must be preprocessed for use in standard DAE numerical simulation or optimization tools. This contribution presents the symbolic preprocessing tool SyPProT developed for the simulation environment Diva in order to apply DAE numerics also to PDEs. The method-of-lines (MOL) approach for the required PDE discretization is implemented in SyPProT by configurable finite-difference and finite-volume schemes. The model as well as the MOL parameters are represented in a tailor-made Mathematica data structure (MDS). The preprocessing of a PDE model is illustrated by the example of a circulation-loop-reactor (CLR).