TY - JOUR

T1 - Phase equilibria of binary Lennard-Jones mixtures

T2 - simulation and van der Waals l-fluid theory

AU - Georgoulaki, Aikaterini M.

AU - Ntouros, loannis V.

AU - Tassios, Dimitrios P.

AU - Panagiotopoulos, Athanassios Z.

N1 - Funding Information:
The authors would like to acknowledget ravel support for this work provided by NATO (grant CRG-910580).A .M.G. and I.V.N. would like to thank ProfessorP anagiotopoulosf or his hospitality during their two-month stay at Cornell.

PY - 1994/9/15

Y1 - 1994/9/15

N2 - The Gibbs ensemble simulation technique is used to investigate the ability of van der Waals 1-fluid theory to predict phase equilibria for binary Lennard-Jones mixtures. Simulation data for highly asymmetric mixtures with size and energy parameter ratios equal to 1.00, 0.5, 0.4, 0.35 and to 0.5, 0.33, 0.25 respectively are compared to theoretical results for cases in which unlike-pair interactions follow the Lorentz-Berthelot combining rules. Additional comparisons are made for vapour-liquid and liquid-liquid equilibria of mixtures with energy parameter deviating from the geometric mean (Berthelot) rule, and for vapour-liquid and gas-gas equilibria of mixtures with size parameter deviating from the arithmetic mean (Lorentz) rule. Good agreement was found between theory and simulation when the energy parameter deviates from the Berthelot combining rule. The agreement is less satisfactory when the size parameter deviates from the Lorentz rule, especially for the case of gas-gas equilibria.

AB - The Gibbs ensemble simulation technique is used to investigate the ability of van der Waals 1-fluid theory to predict phase equilibria for binary Lennard-Jones mixtures. Simulation data for highly asymmetric mixtures with size and energy parameter ratios equal to 1.00, 0.5, 0.4, 0.35 and to 0.5, 0.33, 0.25 respectively are compared to theoretical results for cases in which unlike-pair interactions follow the Lorentz-Berthelot combining rules. Additional comparisons are made for vapour-liquid and liquid-liquid equilibria of mixtures with energy parameter deviating from the geometric mean (Berthelot) rule, and for vapour-liquid and gas-gas equilibria of mixtures with size parameter deviating from the arithmetic mean (Lorentz) rule. Good agreement was found between theory and simulation when the energy parameter deviates from the Berthelot combining rule. The agreement is less satisfactory when the size parameter deviates from the Lorentz rule, especially for the case of gas-gas equilibria.

KW - Gibbs ensemble

KW - Monte Carlo simulation

KW - Theory

KW - equations of state, vapour-liquid equilibria, liquid-liquid equilibria, fluid-fluid equilibria, Lennard-Jones mixtures

KW - van der Waals 1-fluid theory

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U2 - 10.1016/0378-3812(94)80007-3

DO - 10.1016/0378-3812(94)80007-3

M3 - Article

AN - SCOPUS:0028501834

VL - 100

SP - 153

EP - 170

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - C

ER -