PHASE-EQUILIBRIA OF BINARY LENNARD-JONES MIXTURES - SIMULATION AND VAN-DER-WAALS 1-FLUID THEORY

GEORGOULAKI, AM; NTOUROS, IV; TASSIOS, DP; PANAGIOTOPOULOS, AZ

dc.contributor.author	GEORGOULAKI, AM	en
dc.contributor.author	NTOUROS, IV	en
dc.contributor.author	TASSIOS, DP	en
dc.contributor.author	PANAGIOTOPOULOS, AZ	en
dc.date.accessioned	2014-03-01T01:42:54Z
dc.date.available	2014-03-01T01:42:54Z
dc.date.issued	1994	en
dc.identifier.issn	0378-3812	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/23983
dc.subject	THEORY	en
dc.subject	MONTE-CARLO SIMULATION	en
dc.subject	GIBBS ENSEMBLE	en
dc.subject	VAN-DER-WAALS 1-FLUID THEORY	en
dc.subject	EQUATIONS OF STATE, VAPOR LIQUID EQUILIBRIA, LIQUID LIQUID EQUILIBRIA, FLUID FLUID EQUILIBRIA, LENNARD-JONES MIXTURES	en
dc.subject.classification	Thermodynamics	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	MONTE-CARLO SIMULATION	en
dc.subject.other	THERMODYNAMIC EXCESS PROPERTIES	en
dc.subject.other	GIBBS-ENSEMBLE	en
dc.subject.other	FLUID MIXTURES	en
dc.subject.other	COMPUTER-SIMULATION	en
dc.subject.other	COEXISTENCE	en
dc.subject.other	EQUATION	en
dc.subject.other	STATE	en
dc.title	PHASE-EQUILIBRIA OF BINARY LENNARD-JONES MIXTURES - SIMULATION AND VAN-DER-WAALS 1-FLUID THEORY	en
heal.type	journalArticle	en
heal.language	English	en
heal.publicationDate	1994	en
heal.abstract	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.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	FLUID PHASE EQUILIBRIA	en
dc.identifier.isi	ISI:A1994PP79900007	en
dc.identifier.volume	100	en
dc.identifier.spage	153	en
dc.identifier.epage	170	en