Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations

Boulougouris, GC; Peristeras, LD; Economou, IG; Theodorou, DN

dc.contributor.author	Boulougouris, GC	en
dc.contributor.author	Peristeras, LD	en
dc.contributor.author	Economou, IG	en
dc.contributor.author	Theodorou, DN	en
dc.date.accessioned	2014-03-01T01:34:20Z
dc.date.available	2014-03-01T01:34:20Z
dc.date.issued	2010	en
dc.identifier.issn	0896-8446	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/20702
dc.subject	CO2	en
dc.subject	Gibbs ensemble	en
dc.subject	Mote Carlo	en
dc.subject	Phase equilibria	en
dc.subject	Statistical mechanics multiple histogram	en
dc.subject.classification	Chemistry, Physical	en
dc.subject.classification	Engineering, Chemical	en
dc.subject.other	CO <sub>2</sub>	en
dc.subject.other	Critical points	en
dc.subject.other	Fluid-phase equilibrium	en
dc.subject.other	Gibbs ensemble	en
dc.subject.other	Gibbs ensemble Monte Carlo simulations	en
dc.subject.other	Histogram method	en
dc.subject.other	Molecular simulations	en
dc.subject.other	Mote Carlo	en
dc.subject.other	Physical Review	en
dc.subject.other	Computer simulation	en
dc.subject.other	Fluids	en
dc.subject.other	Forecasting	en
dc.subject.other	Gibbs free energy	en
dc.subject.other	Graphic methods	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Statistical mechanics	en
dc.subject.other	Phase equilibria	en
dc.title	Predicting fluid phase equilibrium via histogram reweighting with Gibbs ensemble Monte Carlo simulations	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.supflu.2010.09.024	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.supflu.2010.09.024	en
heal.language	English	en
heal.publicationDate	2010	en
heal.abstract	One of the most challenging areas to which molecular simulation has contributed significantly over the last decades is without a doubt the accurate and efficient prediction of fluid phase equilibria. In this work we combine two of the most powerful methods that have greatly enhanced our ability to simulate accurately fluid phase equilibria: (a) the ""Gibbs ensemble"" method (A.Z. Panagiotopoulos, Molecular Physics 61 (1987) 813-826) and (b) the multiple histogram method (A.M. Ferrenberg, R.H. Swendsen, Physical Review Letters 61 (1988) 2635-2638). The result of such combination is a simple and very accurate method of predicting fluid phase equilibrium close to and away from the critical point. © 2010 Elsevier B.V. © 2010 Elsevier B.V. All rights reserved.	en
heal.publisher	ELSEVIER SCIENCE BV	en
heal.journalName	Journal of Supercritical Fluids	en
dc.identifier.doi	10.1016/j.supflu.2010.09.024	en
dc.identifier.isi	ISI:000286444100013	en
dc.identifier.volume	55	en
dc.identifier.issue	2	en
dc.identifier.spage	503	en
dc.identifier.epage	509	en