Engineering a molecular model for water phase equilibrium over a wide temperature range

Boulougouris, GC; Economou, IG; Theodorou, DN

dc.contributor.author	Boulougouris, GC	en
dc.contributor.author	Economou, IG	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:13:43Z
dc.date.available	2014-03-01T01:13:43Z
dc.date.issued	1998	en
dc.identifier.issn	1089-5647	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/12684
dc.subject	Molecular Modeling	en
dc.subject	Phase Equilibrium	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.other	Calculations	en
dc.subject.other	Density (specific gravity)	en
dc.subject.other	Mathematical models	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Structure (composition)	en
dc.subject.other	Vapor pressure	en
dc.subject.other	Vaporization	en
dc.subject.other	Vapors	en
dc.subject.other	Water	en
dc.subject.other	Coulombic interaction	en
dc.subject.other	Critical constant	en
dc.subject.other	Edwald summation method	en
dc.subject.other	Molecular model	en
dc.subject.other	Reparametrization	en
dc.subject.other	Second virial coefficient	en
dc.subject.other	Phase equilibria	en
dc.title	Engineering a molecular model for water phase equilibrium over a wide temperature range	en
heal.type	journalArticle	en
heal.identifier.primary	10.1021/jp972582l	en
heal.identifier.secondary	http://dx.doi.org/10.1021/jp972582l	en
heal.language	English	en
heal.publicationDate	1998	en
heal.abstract	The pure water phase equilibrium is calculated over a. wide temperature range using the Gibbs ensemble Monte Carlo method with simple two-body molecular models. The Ewald summation method is used to account for the long-range Coulombic interactions, Coexisting liquid and vapor densities and vapor pressure at different temperatures are calculated explicitly. A new expression is developed for the direct calculation of pressure suitable for systems where the Ewald method is used. To improve agreement with experimental data, a simple scaling procedure is proposed that allows reparametrization of the molecular models without the need for additional calculations. Critical constants, second virial coefficient, and heat of vaporization are calculated from the different models. Finally, water structure is examined at low and high temperature. In all cases, comparison with experimental data is shown.	en
heal.publisher	AMER CHEMICAL SOC	en
heal.journalName	Journal of Physical Chemistry B	en
dc.identifier.doi	10.1021/jp972582l	en
dc.identifier.isi	ISI:000071939200020	en
dc.identifier.volume	102	en
dc.identifier.issue	6	en
dc.identifier.spage	1029	en
dc.identifier.epage	1035	en