APPROACH TO A RELIABLE SOLUTION STRATEGY FOR PERFORMING PHASE EQUILIBRIUM CALCULATIONS USING MINLP OPTIMIZATION

  • I. J. JEREZ
  • F. MUÑOZ
  • J. M. GOMEZ
Keywords: Phase equilibrium, Gibbs free energy, Non-Linear Optimization

Abstract

The objective of this contribution is to propose a reliable strategy to solver the problem of phase equilibrium calculations for non-ideal systems, using the Gibbs free energy minimization. This type of problem, using the Gibbs free energy minimization, is usually formulated as a Mixed Integer NonLinear Programming (MINLP) Optimization. This optimization problem allows the compositions to be associated with continuous variables, and the presence of phases in the equilibrium to be associated with the integer variables. The solution strategy proposes a bi-level approach. The first level combines a stochastic (Simulated Annealing – SA) and a local deterministic algorithm (Sequential Quadratic Programming – SQP), and solves a Non Linear Programming Problem (NLP). The continuous variables are considered at this level. The second level considers the integer variables. The advantage of this bilevel strategy lies in its easy implementation and in its proven efficiency to locate global optima with acceptable computational load. This article includes the study of the Water-Ethanol-Cyclohexane and Water-Ethanol-Glycerin systems. A comparative analysis was conducted using experimental data reported in published works and theoretical calculations by means of the Gamma-Phi classic method.

Published
2014-01-31