Molecular simulation of phase equilibria for water-methane and water-ethane mixtures

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

dc.contributor.author	Errington, JR	en
dc.contributor.author	Boulougouris, GC	en
dc.contributor.author	Economou, IG	en
dc.contributor.author	Panagiotopoulous, AZ	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:13:55Z
dc.date.available	2014-03-01T01:13:55Z
dc.date.issued	1998	en
dc.identifier.issn	1089-5647	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/12785
dc.relation.uri	http://www.scopus.com/inward/record.url?eid=2-s2.0-0001507120&partnerID=40&md5=238399321acf8a9a7bc889a67d163ab5	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	ASSOCIATING MOLECULES	en
dc.subject.other	MUTUAL SOLUBILITIES	en
dc.subject.other	FLUID MIXTURES	en
dc.subject.other	STATE	en
dc.subject.other	THERMODYNAMICS	en
dc.subject.other	HYDROCARBONS	en
dc.subject.other	POLYDISPERSE	en
dc.subject.other	POTENTIALS	en
dc.subject.other	EQUATION	en
dc.subject.other	SYSTEMS	en
dc.title	Molecular simulation of phase equilibria for water-methane and water-ethane mixtures	en
heal.type	journalArticle	en
heal.language	English	en
heal.publicationDate	1998	en
heal.abstract	Monte Carlo simulations were used to calculate water-methane and water-ethane phase equilibria over a wide range of temperatures and pressures. Simulations were performed from room temperature up to near the critical temperature of water and from subatmospheric pressure to 3000 bar. The Henry's law constants of the hydrocarbons in water were calculated from Widom test particle insertions. The Gibbs ensemble Monte Carlo method was used for simulation of the water-rich and hydrocarbon-rich phases at higher pressures. Two recently proposed pairwise additive intermolecular potentials that describe: accurately the pure component phase equilibria were used in the calculations. Equations of state for associating fluids were also used to predict the phase behavior. In all cases, calculations were compared with experimental data. For the highly nonideal hydrogen bonding mixtures studied here, molecular simulation-based predictions of the mutual solubilities are accurate within a factor of 2, which is comparable with the accuracy of the best equations of state.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.isi	ISI:000076879600030	en
dc.identifier.volume	102	en
dc.identifier.issue	44	en
dc.identifier.spage	8865	en
dc.identifier.epage	8873	en