Calculation of chemical and phase equilibria via simulated annealing

D. Reynolds, A. Mulholland, J. Gomatam

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Abstract

We present a new class of techniques for the solution of the chemical and phase equilibria problem for reacting species in a closed system. The minimisation of the Gibbs free energy for all the species in the system is conducted using the technique of simulated annealing (SA). The SA objective function incorporates non‐ideal equations of state. This new approach is demonstrably able to solve multi‐species and multi‐phase LTCE problems in ideal‐gas solutions, ideal solutions and mixtures of ideal and non‐ideal solutions.
Original languageEnglish
Pages (from-to)25-37
Number of pages12
JournalJournal of Mathematical Chemistry
Volume22
Issue number1
DOIs
Publication statusPublished - 1997

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