A simple chemical equilibrium algorithm applied for single and multiple reaction systems

Abstract

Thermodynamics is a branch of physics of high importance for engineering applications but is usually considered by most students as a rather obscure field, full of abstract concepts. Therefore, simple algorithms, which can exemplify the use of thermodynamic principles for practical situations, should be viewed as valuable teaching tools with large applications in engineering undergraduate courses. This point served as motivation for the present work, which proposes an alternative and simple computational approach for solving chemical equilibrium problems via successive reaction quotient calculations, both for single and multireactional systems. The code was written using MATLAB software; its fundamental theory was explained through a step-by-step approach and applied to both Shift and Boudouard reactions. Comparisons with ASPEN HYSYS and HSC Chemistry simulations corroborate its versatility and thermodynamic consistency. The full script is available in its entirety at the as supporting information together with the necessary text (.txt) files. Also, a user guide was provided to help students to replicate the results presented in the article.