Simulation and prediction of vapour-liquid equilibria for chain molecules
- 1 February 1996
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 87 (2), 347-366
- https://doi.org/10.1080/00268979650027496
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).Keywords
This publication has 3 references indexed in Scilit:
- Direct evaluation of phase coexistence by molecular simulation via integration along the saturation lineThe Journal of Chemical Physics, 1993
- The Lennard-Jones equation of state revisitedMolecular Physics, 1993
- Phase equilibria by simulation in the Gibbs ensembleMolecular Physics, 1988