AN EXTENSION OF THE NPT PLUS TEST PARTICLE METHOD FOR THE DETERMINATION OF THE VAPOR-LIQUID-EQUILIBRIA OF PURE FLUIDS

Authors
BODA D LISZI J SZALAI I
Citation
D. Boda et al., AN EXTENSION OF THE NPT PLUS TEST PARTICLE METHOD FOR THE DETERMINATION OF THE VAPOR-LIQUID-EQUILIBRIA OF PURE FLUIDS, Chemical physics letters, 235(1-2), 1995, pp. 140-145
Citations number
11
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
235
Issue
1-2
Year of publication
1995
Pages
140 - 145
Database
ISI
SICI code
0009-2614(1995)235:1-2<140:AEOTNP>2.0.ZU;2-O
Abstract
An extended version of the NpT plus test particle method of Lotfi, Vra bec and Fischer is suggested for the determination of the vapour-liqui d equilibria of pure fluids. It is based on the Taylor expansion of th e function beta mu with respect to both beta and p. It enables the der ivation of equilibrium data in a certain temperature range from a pair of raw simulations. The method was tested on the Lennard-Jones fluid using the Monte Carlo simulation method.