Code-generator-based software package for defining and solving one-dimensional, dynamic, catalytic reactor models

A code-generator-based software is presented which automatically generates FORTRAN subroutines describing a tubular catalytic reactor from simply structured xml-input files specifying the reacting species and reaction network. These routines are then linked to the adaptive partial differential equation (PDE) solver BACOL, which has been extended to allow direct execution from within MATLAB. A unique feature of the presented subroutine-generator is the option for an automated simplification of heterogeneous reaction networks into global Langmuir–Hinshelwood-type reaction rates using a quasi-equilibrium approximation. Using a water–gas shift reaction mechanism published by Mhadewshwar et al., the high-computational performance of the presented software is demonstrated and the impact of the automated approximations upon the solution as well as the simulation’s computational performance are investigated.