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Phase equilibria and critical behavior of square‐well fluids of variable width by Gibbs ensemble Monte Carlo simulation

Opened Access Phase equilibria and critical behavior of square‐well fluids of variable width by Gibbs ensemble Monte Carlo simulation

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Autor: Vega, Lourdes F.
Miguel, Enrique de
Rull Fernández, Luis Felipe
Jackson, George
McLure, Ian A.
Departamento: Universidad de Sevilla. Departamento de Física Atómica, Molecular y Nuclear
Fecha: 1992
Tipo de documento: Artículo
Resumen: The vapor–liquid phase equilibria of square†well systems with hard†sphere diameters σ, well†depths ε, and ranges λ=1.25, 1.375, 1.5, 1.75, and 2 are determined by Monte Carlo simulation. The two bulk phases in coexistence are simulated simultaneously using the Gibbs ensemble technique. Vapor–liquid coexistence curves are obtained for a series of reduced temperatures between about Tr=T/Tc=0.8 and 1, where Tc is the critical temperature. The radial pair distribution functions g(r) of the two phases are calculated during the simulation, and the results extrapolated to give the appropriate contact values g(σ), g(λσ−), and g(λσ+). These are used to calculate the vapor†pressure curves of each system and to test for equality of pressure in the coexisting vapor and liquid phases. The critical points of the square†well fluids are determined by analyzing the density†temperature coexistence data using the first term of a Wegner expansion. The dependence of the reduced c...
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Tamaño: 1.128Mb
Formato: PDF

URI: https://hdl.handle.net/11441/70091

DOI: 10.1063/1.462080

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