Molecular simulation of phase equilibria for water-n-butane and water-n-hexane mixtures

Boulougouris, GC; Errington, JR; Economou, IG; Panagiotopoulos, AZ; Theodorou, DN

dc.contributor.author	Boulougouris, GC	en
dc.contributor.author	Errington, JR	en
dc.contributor.author	Economou, IG	en
dc.contributor.author	Panagiotopoulos, AZ	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:50:00Z
dc.date.available	2014-03-01T01:50:00Z
dc.date.issued	2000	en
dc.identifier.issn	1089-5647	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/25982
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	VAPOR-LIQUID-EQUILIBRIA	en
dc.subject.other	UNITED-ATOM DESCRIPTION	en
dc.subject.other	TRANSFERABLE POTENTIALS	en
dc.subject.other	FREE-ENERGY	en
dc.subject.other	MODEL	en
dc.subject.other	ALKANES	en
dc.subject.other	CYCLOHEXANE	en
dc.subject.other	METHANE	en
dc.subject.other	BENZENE	en
dc.title	Molecular simulation of phase equilibria for water-n-butane and water-n-hexane mixtures	en
heal.type	journalArticle	en
heal.language	English	en
heal.publicationDate	2000	en
heal.abstract	Monte Carlo simulations were performed to obtain the Henry's law constants of n-butane and n-hexane in water and of water in n-hexane at different temperatures. Literature intermolecular potential functions optimized to the pure component vapor-liquid coexistence properties were used for the calculations, The Widom test-particle insertion technique was used for the infinite dilution properties of water in n-hexane. This methodology becomes impractical for large solute molecules in dense solvents. A combination of Widom insertions of a small weakly interacting molecule and expanded ensemble simulations was used to determine the Henry's law constants of n-butane and n-hexane in water. As the hydrocarbon size increased, simulation results were found to deviate from experimental data. These deviations are likely due to limitations of the potential models employed.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	JOURNAL OF PHYSICAL CHEMISTRY B	en
dc.identifier.isi	ISI:000087218500020	en
dc.identifier.volume	104	en
dc.identifier.issue	20	en
dc.identifier.spage	4958	en
dc.identifier.epage	4963	en