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Azeotrope Prediction by Monte Carlo Molecular Simulation

Hadj-Kali, Mohamed and Gerbaud, Vincent and Joulia, Xavier Azeotrope Prediction by Monte Carlo Molecular Simulation. (2012) Chemical Engineering Communications, 199. 673-688. ISSN 0098-6445

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Official URL: http://dx.doi.org/10.1080/00986445.2011.616247


This article presents a methodology for checking the existence of the azeotrope and computing its composition, density, and pressure at a given temperature by integrating chemical engineering insights with molecular simulation principles. Liquid-vapor equilibrium points are computed by molecular simulations using the Gibbs ensemble Monte Carlo (GEMC) method at constant volume. The appearance of the azeotropic point is marked by a shift of the equilibrium constant from one side of the unity to the other. After each GEMC simulation, an identity change move is derived in the grand canonical ensemble to progress towards the azeotrope along the equilibrium curve. The effectiveness of the proposed methodology is successfully tested for several binary Lennard-Jones mixtures reported in the literature.

Item Type:Article
HAL Id:hal-03468969
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:French research institutions > Centre National de la Recherche Scientifique - CNRS (FRANCE)
Université de Toulouse > Institut National Polytechnique de Toulouse - Toulouse INP (FRANCE)
Université de Toulouse > Université Toulouse III - Paul Sabatier - UT3 (FRANCE)
Other partners > King Saud University - KSU (SAUDI ARABIA)
Laboratory name:
Laboratoire de Génie Chimique - LGC (Toulouse, France) - Procédé et Système Industriels - PSI - Analyse Fonctionnelle des Procédés
Deposited On:25 Oct 2012 13:45

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