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Article: Molecular simulation of electrolytes in nanopores

TitleMolecular simulation of electrolytes in nanopores
Authors
KeywordsExternal electric potential
Micropores
Molecular dynamics
Transport properties
Issue Date1998
PublisherElsevier SA. The Journal's web site is located at http://www.elsevier.com/locate/jelechem
Citation
Journal Of Electroanalytical Chemistry, 1998, v. 450 n. 2, p. 265-272 How to Cite?
AbstractBehaviour of electrolytes confined in cylindrical and slit pores are studied by computer simulations at the molecular level. Previous equilibrium and structural properties obtained by Monte Carlo techniques using the restrictive primitive model are discussed. Transport properties are calculated by the canonical molecular dynamics technique for ions with Lennard-Jones cores. Assuming an external electric potential, the chemical potential of individual ions can be balanced without the need for a grand canonical procedure. The mobility of the counterion is affected by the surface charge density. At a high surface charge, the mean square axial displacement of the counterion calculated is lower than the bulk value due to its high concentration near the charged wall. © 1998 Elsevier Science S.A. All rights reserved.
Persistent Identifierhttp://hdl.handle.net/10722/69612
ISSN
2007 Impact Factor: 2.58
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorLo, WYen_HK
dc.contributor.authorChan, KYen_HK
dc.contributor.authorLee, Men_HK
dc.contributor.authorMok, KLen_HK
dc.date.accessioned2010-09-06T06:15:15Z-
dc.date.available2010-09-06T06:15:15Z-
dc.date.issued1998en_HK
dc.identifier.citationJournal Of Electroanalytical Chemistry, 1998, v. 450 n. 2, p. 265-272en_HK
dc.identifier.issn0022-0728en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69612-
dc.description.abstractBehaviour of electrolytes confined in cylindrical and slit pores are studied by computer simulations at the molecular level. Previous equilibrium and structural properties obtained by Monte Carlo techniques using the restrictive primitive model are discussed. Transport properties are calculated by the canonical molecular dynamics technique for ions with Lennard-Jones cores. Assuming an external electric potential, the chemical potential of individual ions can be balanced without the need for a grand canonical procedure. The mobility of the counterion is affected by the surface charge density. At a high surface charge, the mean square axial displacement of the counterion calculated is lower than the bulk value due to its high concentration near the charged wall. © 1998 Elsevier Science S.A. All rights reserved.en_HK
dc.languageengen_HK
dc.publisherElsevier SA. The Journal's web site is located at http://www.elsevier.com/locate/jelechemen_HK
dc.relation.ispartofJournal of Electroanalytical Chemistryen_HK
dc.subjectExternal electric potentialen_HK
dc.subjectMicroporesen_HK
dc.subjectMolecular dynamicsen_HK
dc.subjectTransport propertiesen_HK
dc.titleMolecular simulation of electrolytes in nanoporesen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=1572-6657&volume=450&spage=265&epage=272&date=1998&atitle=Molecular+simulation+of+electrolytes+in+nanoporesen_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/S0022-0728(97)00643-8-
dc.identifier.scopuseid_2-s2.0-0032094277en_HK
dc.identifier.hkuros39938en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0032094277&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume450en_HK
dc.identifier.issue2en_HK
dc.identifier.spage265en_HK
dc.identifier.epage272en_HK
dc.identifier.isiWOS:000074726900011-
dc.identifier.scopusauthoridLo, WY=7201502484en_HK
dc.identifier.scopusauthoridChan, KY=7406034142en_HK
dc.identifier.scopusauthoridLee, M=26661734100en_HK
dc.identifier.scopusauthoridMok, KL=7103141168en_HK

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