On the calculation of the chemical potential using the particle deletion scheme

Boulougouris, GC; Economou, IG; Theodor Ou, DN

dc.contributor.author	Boulougouris, GC	en
dc.contributor.author	Economou, IG	en
dc.contributor.author	Theodor Ou, DN	en
dc.date.accessioned	2014-03-01T01:14:54Z
dc.date.available	2014-03-01T01:14:54Z
dc.date.issued	1999	en
dc.identifier.issn	0026-8976	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/13272
dc.subject	Chemical Potential	en
dc.subject.classification	Physics, Atomic, Molecular & Chemical	en
dc.subject.other	SIMULATION	en
dc.subject.other	FLUIDS	en
dc.title	On the calculation of the chemical potential using the particle deletion scheme	en
heal.type	journalArticle	en
heal.identifier.primary	10.1080/00268979909483030	en
heal.identifier.secondary	http://dx.doi.org/10.1080/00268979909483030	en
heal.language	English	en
heal.publicationDate	1999	en
heal.abstract	A new formulation is presented for the calculation of the chemical potential from molecular simulation based on a test particle removal (inverse Widom) scheme. The new formulation introduces an intermediate stage in the calculation where the test particle to be removed is substituted by a hard particle. Chemical potential calculations at high densities from NVT and NPT Monte Carlo simulations, using a fast analytical algorithm for the computation of volume accessible to the hard core particle, are presented for the pure Lennard-Jones fluid and found to be in excellent agreement with predictions from an accurate equation of state and from simulations using the test particle insertion scheme (Widom insertion scheme). Binary mixture simulations are presented also and the new scheme is applied in the Gibbs ensemble. In all cases where the system is highly dense, the new inverse Widom scheme affords a significant reduction in CPU time compared with the widely used test particle insertion method of Widom. In addition, the new scheme is compared with a recently proposed scheme based on staged insertion. © 1999 Taylor & Francis Ltd.	en
heal.publisher	TAYLOR & FRANCIS LTD	en
heal.journalName	Molecular Physics	en
dc.identifier.doi	10.1080/00268979909483030	en
dc.identifier.isi	ISI:000079212700002	en
dc.identifier.volume	96	en
dc.identifier.issue	6	en
dc.identifier.spage	905	en
dc.identifier.epage	913	en