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

Harismiadis, VI; Koutras, NK; Tassios, DP; Panagiotopoulos, AZ

dc.contributor.author	Harismiadis, VI	en
dc.contributor.author	Koutras, NK	en
dc.contributor.author	Tassios, DP	en
dc.contributor.author	Panagiotopoulos, AZ	en
dc.date.accessioned	2014-03-01T01:40:48Z
dc.date.available	2014-03-01T01:40:48Z
dc.date.issued	1991	en
dc.identifier.issn	03783812	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/23247
dc.relation.uri	http://www.scopus.com/inward/record.url?eid=2-s2.0-0026191834&partnerID=40&md5=d481c3a13d9ef97c891aa6fddd5461f9	en
dc.subject.other	Mixing	en
dc.subject.other	Modelling-Mathematical	en
dc.subject.other	Phase Equilibrium Model	en
dc.subject.other	Equations of State	en
dc.subject.other	Thermodynamic Properties--Prediction	en
dc.subject.other	Thermodynamics--Mathematical Models	en
dc.subject.other	Conformal Solutions Theory	en
dc.subject.other	Leninard Jones Mixtures	en
dc.subject.other	Molecular Simulation	en
dc.subject.other	Particle Transfers	en
dc.subject.other	Mixtures	en
dc.title	How good is conformal solutions theory for phase equilibrium predictions?. Gibbs ensemble simulations of binary Lennard-Jones mixtures	en
heal.type	journalArticle	en
heal.publicationDate	1991	en
heal.abstract	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. © 1991.	en
heal.journalName	Fluid Phase Equilibria	en
dc.identifier.volume	65	en
dc.identifier.issue	C	en
dc.identifier.spage	1	en
dc.identifier.epage	18	en