@article{f517ef8c11724de4beb1242b0e350477,
title = "Vapour-liquid equilibrium of the square-well fluid of variable range via a hybrid simulation approach",
abstract = "The equilibrium between vapour and liquid in a square-well system has been determined by a hybrid simulation approach combining chemical potentials calculated via the Gibbs ensemble Monte Carlo technique with pressures calculated by the standard NVT Monte Carlo method. The phase equilibrium was determined from the thermodynamic conditions of equality of pressure and chemical potential between the two phases. The results of this hybrid approach were tested by independent NPT and μPT calculations and are shown to be of much higher accuracy than those of conventional GEMC simulations. The coexistence curves, vapour pressures and critical points were determined for SW systems of interaction ranges λ = 1.25, 1.5, 1.75 and 2. The new results show a systematic dependence on the range λ, in agreement with results from perturbation theory where previous work had shown more erratic behaviour.",
author = "{Del Rio}, Fernando and Edgar {\'A}valos and Rodolfo Esp{\'i}ndola and Rull, {Luis F.} and George Jackson and Santiago Lago",
note = "Funding Information: 6. Conclusion SW fluid. F.D.R., L.F.R., G.J., and S.L. wish to A good knowledge of the vapour-liquid equilibria of acknowledge support from the European Commission the square-well system for a varying range of the poten-through Contract No CI 1 *CT94-01 32. We also tial is invaluable in developing accurate perturbation acknowledge support from the Oil Extraction Pro-theories. It is rather surprising that the simulation of gramme (GR/N203 17) and Joint Research Equipment the phase equilibria of such a simple intermolecular Initiative (GR/M94427) of the Engineering and Physical potential turns out to be so problematic. In this contri-Sciences Research Council (EPSRC), the Royal Society/ bution we showed that the main problem in simulating Wolfson Foundation, and the DGICYT (PB94-1 442) square-well fluids is the large fluctuation in the density for funding. E.A. and R.E. have enjoyed scholarships of the system due to the rather insensitive volume depen-from the Sistema Nacional de Investigadores (Mexico). dence of the energy. The introduction of a hybrid simu-",
year = "2002",
month = aug,
day = "10",
doi = "10.1080/00268970210132522",
language = "English",
volume = "100",
pages = "2531--2546",
journal = "Molecular Physics",
issn = "0026-8976",
publisher = "Taylor and Francis Ltd.",
number = "15",
}