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Article: Monte Carlo simulation of an ion-dipole mixture as a model of an electrical double layer

TitleMonte Carlo simulation of an ion-dipole mixture as a model of an electrical double layer
Authors
KeywordsPhysics chemistry
Issue Date1998
PublisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jsp
Citation
Journal Of Chemical Physics, 1998, v. 109 n. 17, p. 7362-7371 How to Cite?
AbstractCanonical Monte Carlo simulations were performed for a nonprimitive model of an electrical double layer. The ions and the solvent molecules are modeled as charged and dipolar hard spheres, respectively, while the electrode as a hard, impenetrable wall carrying uniform surface charge. We found that the ion-dipole model gives a reasonable description of the double layer for partially charged ions with small to moderate dipole moments, or equivalently for an "effective" dielectric constant. Density, polarization and mean electrostatic potential profiles are reported. Strong layering structure, and at higher charges, charge inversion in the second layer were found. With appropriate choices of charge and solvent parameters, states corresponding to the primitive or the solvent primitive model can be produced, and the results agreed well with literature data. At higher effective charges and dipole moments, the dipolar solvent has difficulties in preventing the ions from clustering. More realistic models of water and other solvents are necessary to study the double layer. © 1998 American Institute of Physics.
Persistent Identifierhttp://hdl.handle.net/10722/42344
ISSN
2015 Impact Factor: 2.894
2015 SCImago Journal Rankings: 0.959
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorBoda, Den_HK
dc.contributor.authorChan, KYen_HK
dc.contributor.authorHenderson, Den_HK
dc.date.accessioned2007-01-29T08:47:25Z-
dc.date.available2007-01-29T08:47:25Z-
dc.date.issued1998en_HK
dc.identifier.citationJournal Of Chemical Physics, 1998, v. 109 n. 17, p. 7362-7371en_HK
dc.identifier.issn0021-9606en_HK
dc.identifier.urihttp://hdl.handle.net/10722/42344-
dc.description.abstractCanonical Monte Carlo simulations were performed for a nonprimitive model of an electrical double layer. The ions and the solvent molecules are modeled as charged and dipolar hard spheres, respectively, while the electrode as a hard, impenetrable wall carrying uniform surface charge. We found that the ion-dipole model gives a reasonable description of the double layer for partially charged ions with small to moderate dipole moments, or equivalently for an "effective" dielectric constant. Density, polarization and mean electrostatic potential profiles are reported. Strong layering structure, and at higher charges, charge inversion in the second layer were found. With appropriate choices of charge and solvent parameters, states corresponding to the primitive or the solvent primitive model can be produced, and the results agreed well with literature data. At higher effective charges and dipole moments, the dipolar solvent has difficulties in preventing the ions from clustering. More realistic models of water and other solvents are necessary to study the double layer. © 1998 American Institute of Physics.en_HK
dc.format.extent181879 bytes-
dc.format.extent26624 bytes-
dc.format.mimetypeapplication/pdf-
dc.format.mimetypeapplication/msword-
dc.languageengen_HK
dc.publisherAmerican Institute of Physics. The Journal's web site is located at http://jcp.aip.org/jcp/staff.jspen_HK
dc.relation.ispartofJournal of Chemical Physicsen_HK
dc.rightsCreative Commons: Attribution 3.0 Hong Kong License-
dc.subjectPhysics chemistryen_HK
dc.titleMonte Carlo simulation of an ion-dipole mixture as a model of an electrical double layeren_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0021-9606&volume=109&issue=17&spage=7362&epage=7371&date=1998&atitle=Monte+Carlo+simulation+of+an+ion-dipole+mixture+as+a+model+of+an+electrical+double+layeren_HK
dc.identifier.emailChan, KY:hrsccky@hku.hken_HK
dc.identifier.authorityChan, KY=rp00662en_HK
dc.description.naturepublished_or_final_versionen_HK
dc.identifier.doi10.1063/1.477342en_HK
dc.identifier.scopuseid_2-s2.0-0032209603en_HK
dc.identifier.hkuros39941-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0032209603&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume109en_HK
dc.identifier.issue17en_HK
dc.identifier.spage7362en_HK
dc.identifier.epage7371en_HK
dc.identifier.isiWOS:000076630100034-
dc.publisher.placeUnited Statesen_HK
dc.identifier.scopusauthoridBoda, D=7005945596en_HK
dc.identifier.scopusauthoridChan, KY=7406034142en_HK
dc.identifier.scopusauthoridHenderson, D=7402988756en_HK

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