Symbolic preprocessing for simulation of PDE models of chemical processes

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 numeric al simulation or optimization tools. This contribution presents the symboli c preprocessing tool SYPPROT developed for the simulation environment DIVA in order to apply DAE numerics also to PDEs. The method-of-lines (MOL) appr oach for the required PDE discretization is implemented in SYPPROT by confi gurable finite-difference and finite-volume schemes. The model as well as t he MOL parameters are represented in a tailor-made MATHEMATICA data structu re (MDS). The preprocessing of a PDE model is illustrated by the example of a circulation-loop-reactor (CLR). (C) 2001 IMACS. Published by Elsevier Sc ience B.V. All rights reserved.