Journal Article10.1135/CCCC19970558
A computationally efficient algorithm for simultaneous chemical and phase equilibrium calculations
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TL;DR: In this article, a particularly effective modification of the K-value approach to simultaneous phase and chemical equilibrium is presented. But the reliability and computational efficiency of the new algorithm are discussed.
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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.
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Effects of supercritical clustering and selective confinement on reaction equilibrium: A molecular simulation study of the esterification reaction
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