Calculation of Multiphase Chemical Equilibrium by the Modified RAND Method

Christos Tsanas, Erling Halfdan Stenby, Wei Yan

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Abstract

A robust and efficient algorithm for simultaneous chemical and phase equilibrium calculations is proposed. It combines two individual nonstoichiometric solving procedures: a nested-loop method with successive substitution for the first steps and final convergence with the second-order modified RAND method. The modified RAND extends the classical RAND method from single-phase chemical reaction equilibrium of ideal systems to multiphase chemical equilibrium of nonideal systems. All components in all phases are treated in the same manner and the system Gibbs energy can be used to monitor convergence. This is the first time that modified RAND was applied to multiphase chemical equilibrium systems. The combined algorithm was tested using nine examples covering vapor–liquid (VLE) and vapor–liquid–liquid equilibria (VLLE) of ideal and nonideal reaction systems. Successive substitution provided good initial estimates for the accelerated computation with modified RAND, to ultimately converge to the equilibrium solution without failure.
Original languageEnglish
JournalIndustrial and Engineering Chemistry Research
Volume56
Issue number41
Pages (from-to)11983-11995
ISSN0888-5885
DOIs
Publication statusPublished - 2017

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