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Calculation of chemical and phase equilibria via simulated annealing

Reynolds, D. and Mulholland, A. and Gomatam, J. (1997) Calculation of chemical and phase equilibria via simulated annealing. Journal of Mathematical Chemistry, 22 (1). pp. 25-37. ISSN 0259-9791

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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.