Collect. Czech. Chem. Commun. 1997, 62, 558-574

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


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.