TY - JOUR

T1 - How good is conformal solutions theory for phase equilibrium predictions?. Gibbs ensemble simulations of binary Lennard-Jones mixtures

AU - Harismiadis, V. I.

AU - Koutras, N. K.

AU - Tassios, D. P.

AU - Panagiotopoulos, Athanassios Z.

N1 - Funding Information:
VIH and NKK wish to thank ProfessorP anagiotopoulosfo r his hospitality during their two-month stay at Cornell, where most of the work was completed.T his paper is basedu pon work supportedb y the U.S. Department of Energy (grant DE-FGO2-89ER14014)t,h e National ScienceF oun-dation (grant CTS-8958640)a nd the donors of the Petroleum Research Fund administeredb y the American Chemical Society (grant 21371-G6). Supercomputetri mew asp rovidedb y the PittsburghS upercomputingC enter.

PY - 1991

Y1 - 1991

N2 - It is generally believed that conformal solutions theory is valid only for mixtures with components having small differences in energy and size intermolecular potential parameters. To test this assumption, we have used the Gibbs ensemble Monte Carlo simulation technique to calculate phase diagrams of binary Lennard-Jones mixtures obeying the Lorentz-Berthelot combining rules for size parameter ratios equal to 0.5, 1.0 and 1.5 and for energy parameter ratios equal to 0.50, 0.66, 0.75 and 1.00. We generally find good agreement between simulation and theoretical predictions based on an equation of state for the pure Lennard-Jones fluid and the van der Waals one-fluid approximation. Our results establish the validity of conformal solutions theory for simple mixtures of much greater degree of asymmetry than previous investigations.

AB - It is generally believed that conformal solutions theory is valid only for mixtures with components having small differences in energy and size intermolecular potential parameters. To test this assumption, we have used the Gibbs ensemble Monte Carlo simulation technique to calculate phase diagrams of binary Lennard-Jones mixtures obeying the Lorentz-Berthelot combining rules for size parameter ratios equal to 0.5, 1.0 and 1.5 and for energy parameter ratios equal to 0.50, 0.66, 0.75 and 1.00. We generally find good agreement between simulation and theoretical predictions based on an equation of state for the pure Lennard-Jones fluid and the van der Waals one-fluid approximation. Our results establish the validity of conformal solutions theory for simple mixtures of much greater degree of asymmetry than previous investigations.

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U2 - 10.1016/0378-3812(91)87014-Z

DO - 10.1016/0378-3812(91)87014-Z

M3 - Article

AN - SCOPUS:0026191834

VL - 65

SP - 1

EP - 18

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

SN - 0378-3812

IS - C

ER -