Calculation of the chemical potential of chain molecules using the staged particle deletion scheme

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	2014-03-01T01:16:12Z
dc.date.available	2014-03-01T01:16:12Z
dc.date.issued	2001	en
dc.identifier.issn	0021-9606	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/13977
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	Calculations	en
dc.subject.other	Computer simulation	en
dc.subject.other	Dimers	en
dc.subject.other	Ethane	en
dc.subject.other	Gibbs free energy	en
dc.subject.other	Molecular orientation	en
dc.subject.other	Molecular structure	en
dc.subject.other	Monte Carlo methods	en
dc.subject.other	Numerical analysis	en
dc.subject.other	Phase equilibria	en
dc.subject.other	Pressure	en
dc.subject.other	Temperature	en
dc.subject.other	Hard-sphere chain molecule	en
dc.subject.other	Tangent sphere dimers	en
dc.subject.other	Volume map sampling	en
dc.subject.other	Widom test particle insertion method	en
dc.subject.other	Molecular dynamics	en
dc.title	Calculation of the chemical potential of chain molecules using the staged particle deletion scheme	en
heal.type	journalArticle	en
heal.identifier.primary	10.1063/1.1405849	en
heal.identifier.secondary	http://dx.doi.org/10.1063/1.1405849	en
heal.language	English	en
heal.publicationDate	2001	en
heal.abstract	A formulation is presented for the calculation of the chemical potential of chain molecules from molecular simulation based on the staged deletion of a test molecule. This formulation is an extension of a formulation presented recently [Boulougouris , Mol. Phys. 96, 905 (1999)] for the case of spherical molecules. An analytical method for the calculation of the volume accessible to a hard-sphere chain molecule is used together with the excluded volume map sampling technique. The new method is applied to a fluid of tangent sphere dimers and to ethane under various conditions. NPT, NVT, and Gibbs ensemble Monte Carlo simulation results are presented. Extensive comparison is made against calculations with the Widom test particle insertion method. In all cases, the new method results in considerable savings in CPU time. (C) 2001 American Institute of Physics.	en
heal.publisher	AMER INST PHYSICS	en
heal.journalName	Journal of Chemical Physics	en
dc.identifier.doi	10.1063/1.1405849	en
dc.identifier.isi	ISI:000171647900051	en
dc.identifier.volume	115	en
dc.identifier.issue	17	en
dc.identifier.spage	8231	en
dc.identifier.epage	8237	en