Collect. Czech. Chem. Commun. 1997, 62, 558-574
https://doi.org/10.1135/cccc19970558

A Computationally Efficient Algorithm for Simultaneous Chemical and Phase Equilibrium Calculations

Stefan Tsvetkov and Roumiana P. Stateva

Institute of Chemical Engineering, Bulgarian Academy of Sciences, Sofia 1113, Bulgaria

Abstract

The paper recommends a particularly effective modification of the K-value approach to simultaneous phase and chemical equilibrium. Three examples are presented - the esterification reaction of ethanol with acetic acid, the synthesis of methanol, and the butylation of m-xylene. Discussed are the reliability and computational efficiency of the new algorithm.

Keywords: Phase and chemical equilibrium.