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Modelling the Vapor–Liquid Equilibrium of Polymer Solutions Using a Cubic Equation of State
Author(s) -
Gomes Jefferson L. M. A.,
Henderson Nélio,
Rocha Marisa C. G.
Publication year - 2001
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20011101)10:9<816::aid-mats816>3.0.co;2-m
Subject(s) - thermodynamics , cubic function , isothermal process , work (physics) , equation of state , gibbs free energy , chemistry , statistical physics , physics , mathematics , mathematical analysis
This work presents the vapor–liquid equilibrium calculations in an isothermal flash, applied to polymer solutions, using the Peng–Robinson cubic equation of state modified by Stryjek–Vera, and the mixing rule introduced by Wong–Sandler. This rule allows combining the rigid lattice thermodynamic model of Flory–Huggins to the Peng–Robinson–Stryjek–Vera equation of state. As the Gibbs free energy must be minimum in the equilibrium state, a stochastic optimization method, the simulated annealing algorithm, was used to find out the extreme of this thermodynamic potential.