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Article: Simulation and approximate formulae for the radial distribution functions of highly asymmetric hard sphere mixtures

TitleSimulation and approximate formulae for the radial distribution functions of highly asymmetric hard sphere mixtures
Authors
Issue Date2005
PublisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/00268976.asp
Citation
Molecular Physics, 2005, v. 103 n. 5, p. 667-674 How to Cite?
AbstractThe Henderson and Chan (HC) formulae for the contact values of the radial distribution functions (RDFs) of a highly asymmetric hard sphere mixture are reconsidered in light of a recent formula of Roth, Evans and Dietrich for the RDF of a pair of exceedingly large spheres at zero concentration in a solvent of small hard spheres. Two modifications of the HC formulae using this result give a large sphere-large sphere contact value that is considerably smaller than that of the original formulation. These new HC results are compared with the molecular dynamics simulations of Lue and Woodcock, for a diameter ratio of 1:10, supplemented by a few new results that are reported here. The new HC formulae are in much better agreement with the MD results than is the popular Boublik - Mansoori - Carnahan - Starling - Leland formula. Also, some simulation results for the RDFs as functions of separation are reported. © 2005 Taylor & Francis Group Ltd.
Persistent Identifierhttp://hdl.handle.net/10722/70445
ISSN
2015 Impact Factor: 1.837
2015 SCImago Journal Rankings: 0.781
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorHenderson, Den_HK
dc.contributor.authorTrokhymchuk, Aen_HK
dc.contributor.authorWoodcock, LVen_HK
dc.contributor.authorChan, KYen_HK
dc.date.accessioned2010-09-06T06:22:57Z-
dc.date.available2010-09-06T06:22:57Z-
dc.date.issued2005en_HK
dc.identifier.citationMolecular Physics, 2005, v. 103 n. 5, p. 667-674en_HK
dc.identifier.issn0026-8976en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70445-
dc.description.abstractThe Henderson and Chan (HC) formulae for the contact values of the radial distribution functions (RDFs) of a highly asymmetric hard sphere mixture are reconsidered in light of a recent formula of Roth, Evans and Dietrich for the RDF of a pair of exceedingly large spheres at zero concentration in a solvent of small hard spheres. Two modifications of the HC formulae using this result give a large sphere-large sphere contact value that is considerably smaller than that of the original formulation. These new HC results are compared with the molecular dynamics simulations of Lue and Woodcock, for a diameter ratio of 1:10, supplemented by a few new results that are reported here. The new HC formulae are in much better agreement with the MD results than is the popular Boublik - Mansoori - Carnahan - Starling - Leland formula. Also, some simulation results for the RDFs as functions of separation are reported. © 2005 Taylor & Francis Group Ltd.en_HK
dc.languageengen_HK
dc.publisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/00268976.aspen_HK
dc.relation.ispartofMolecular Physicsen_HK
dc.titleSimulation and approximate formulae for the radial distribution functions of highly asymmetric hard sphere mixturesen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0026-8976&volume=103&spage=667&epage=674&date=2005&atitle=Simulation+and+approximate+formulae+for+the+radial+distribution+functions+of+highly+asymmetric+hard+sphere+mixturesen_HK
dc.identifier.emailChan, KY:hrsccky@hku.hken_HK
dc.identifier.authorityChan, KY=rp00662en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1080/00268970412531329082en_HK
dc.identifier.scopuseid_2-s2.0-27644476555en_HK
dc.identifier.hkuros106427en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-27644476555&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume103en_HK
dc.identifier.issue5en_HK
dc.identifier.spage667en_HK
dc.identifier.epage674en_HK
dc.identifier.isiWOS:000227608400008-
dc.publisher.placeUnited Kingdomen_HK
dc.identifier.scopusauthoridHenderson, D=7402988756en_HK
dc.identifier.scopusauthoridTrokhymchuk, A=7004424962en_HK
dc.identifier.scopusauthoridWoodcock, LV=6701405172en_HK
dc.identifier.scopusauthoridChan, KY=7406034142en_HK
dc.identifier.citeulike120339-

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