Development of a Modular Simulation Tool for Thermochemical Equilibrium Calculation

This paper presents a tool developed for calculating chemical equilibrium through direct minimization of Gibbs Free Energy using Simulink interface in MATLAB platform. A built-in MATLAB function, Isqnonlin, based on the Levenberg–Marquardt algorithm, was used to solve the nonlinear equations governing the equilibrium numerically. The tool has been used to simulate and solve the Methane Steam Reforming reaction. The results obtained have been found to be in good agreement with theoretical and experimental findings in the literature. While being very much generalized, the tool is also very flexible and found to be robust in computation. Embedding the codes with the Simulink interface has provided a convenient graphical interface and allowed a combination of modules in an extension of the tool to simulate complex processes.