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Simulation and prediction of vapour-liquid equilibria for chain molecules 

Authors: Fernando A. Escobedo a; Juan J. De Pablo a
Affiliation:   a Department of Chemical Engineering, University of Wisconsin-Madison, Madison, WI, USA
DOI: 10.1080/00268979600100231
Publication Frequency: 24 issues per year
Published in: journal Molecular Physics, Volume 87, Issue 2 February 1996 , pages 347 - 366
Formats available: PDF (English)
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Abstract

Monte Carlo simulations of phase equilibria for Lennard-Jones chains of intermediate length are performed in the Gibbs ensemble using configurational bias sampling. Simulations of phase equilibria for square-well chains of up to 100 segments are performed using the NPT-μ method and newly proposed Monte Carlo moves. A two-reference-fluid equation of state is developed to describe the pressure-volume-temperature properties of square-well and Lennard-Jones chains. The phase envelopes predicted by such an equation are in good agreement with results of simulations. This equation is also shown to be superior to models derived from first-order thermodynamic perturbation theory (TPT1).
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