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Article: Grand canonical Monte Carlo simulation of an electrolyte with a solvent primitive model

TitleGrand canonical Monte Carlo simulation of an electrolyte with a solvent primitive model
Authors
Issue Date1999
PublisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cplett
Citation
Chemical Physics Letters, 1999, v. 307 n. 5-6, p. 419-424 How to Cite?
AbstractGrand canonical ensemble Monte Carlo simulations of the solvent primitive model are reported for estimation of chemical potential values of bulk electrolytes. In this model, the solvent is represented by neutral hard spheres, and ions described by central point charged hard spheres interact with each other as if in a uniform dielectric medium. The pair distribution profiles, internal energy and excess chemical potential of ions are presented. The packing and exclusion effects contributed by the solvent are discussed, in contrast with the primitive model in which no solvent particles are present. Results are also compared with previous calculations of the hypernetted chain theory.
Persistent Identifierhttp://hdl.handle.net/10722/69560
ISSN
2015 Impact Factor: 1.86
2015 SCImago Journal Rankings: 0.757
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorWu, GWen_HK
dc.contributor.authorLee, Men_HK
dc.contributor.authorChan, KYen_HK
dc.date.accessioned2010-09-06T06:14:47Z-
dc.date.available2010-09-06T06:14:47Z-
dc.date.issued1999en_HK
dc.identifier.citationChemical Physics Letters, 1999, v. 307 n. 5-6, p. 419-424en_HK
dc.identifier.issn0009-2614en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69560-
dc.description.abstractGrand canonical ensemble Monte Carlo simulations of the solvent primitive model are reported for estimation of chemical potential values of bulk electrolytes. In this model, the solvent is represented by neutral hard spheres, and ions described by central point charged hard spheres interact with each other as if in a uniform dielectric medium. The pair distribution profiles, internal energy and excess chemical potential of ions are presented. The packing and exclusion effects contributed by the solvent are discussed, in contrast with the primitive model in which no solvent particles are present. Results are also compared with previous calculations of the hypernetted chain theory.en_HK
dc.languageengen_HK
dc.publisherElsevier BV. The Journal's web site is located at http://www.elsevier.com/locate/cpletten_HK
dc.relation.ispartofChemical Physics Lettersen_HK
dc.rightsChemical Physics Letters. Copyright © Elsevier BV.en_HK
dc.titleGrand canonical Monte Carlo simulation of an electrolyte with a solvent primitive modelen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0009-2614&volume=307&spage=419&epage=424&date=1999&atitle=Grand+canonical+Monte+Carlo+simulation+of+an+electrolyte+with+a+solvent+primitive+modelen_HK
dc.identifier.emailChan, KY:hrsccky@hku.hken_HK
dc.identifier.authorityChan, KY=rp00662en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1016/S0009-2614(99)00484-4-
dc.identifier.scopuseid_2-s2.0-0000978559en_HK
dc.identifier.hkuros50090en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0000978559&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume307en_HK
dc.identifier.issue5-6en_HK
dc.identifier.spage419en_HK
dc.identifier.epage424en_HK
dc.identifier.isiWOS:000081326300021-
dc.publisher.placeNetherlandsen_HK
dc.identifier.scopusauthoridWu, GW=7404975088en_HK
dc.identifier.scopusauthoridLee, M=26661734100en_HK
dc.identifier.scopusauthoridChan, KY=7406034142en_HK

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