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Article: Ion transport in simple nanopores

TitleIon transport in simple nanopores
Authors
KeywordsAC conductivity
Electrolytes
Nanopores
Non-equilibrium molecular dynamics
RPM
SPC/E
SPM
Issue Date2004
PublisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/08927022.asp
Citation
Molecular Simulation, 2004, v. 30 n. 2-3, p. 81-87 How to Cite?
AbstractEquilibrium and non-equilibrium molecular dynamics (EMD and NEMD) simulations are reported for the study of ion transport in an infinite long cylindrical nanopore. Results are compared for 3 models of electrolytes including the restricted primitive model (RPM), the solvent primitive model (SPM), and the extended simple point charge model (SPC/E). In EMD simulations, the mean square displacements are used to yield diffusion coefficients. Conductivity can be obtained through the Nernst-Einstein relation. Current and conductivity are calculated directly in NEMD simulations in which an external field is present along the pore axis. The effects of confinement on the ion transport are studied for the 3 model electrolytes. Comparing the EMD results and the NEMD results show that the Nernst-Einstein relation fails for the 3 models of electrolytes in very narrow nanopores. In addition to direct current NEMD simulations, alternate current (AC) NEMD simulations are performed to investigate the frequency dependence of ion transport. Towards high frequencies, a pore-size independent behavior is observed with vanishing conductivity and a phase lag approaching 90°. The effect of confinement is more evident at low frequencies and an electrical capacitor like behavior is observed in the narrowest pores, as indicated by the conductivity, the phase lag and the Cole-Cole plot. The narrowest pores show a combined reactance-resistance- capacitance (LRC) character and a maximum conductivity can be seen at the resonance frequency.
Persistent Identifierhttp://hdl.handle.net/10722/69730
ISSN
2015 Impact Factor: 1.678
2015 SCImago Journal Rankings: 0.535
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorChan, KYen_HK
dc.contributor.authorTang, YWen_HK
dc.contributor.authorSzalai, Ien_HK
dc.date.accessioned2010-09-06T06:16:19Z-
dc.date.available2010-09-06T06:16:19Z-
dc.date.issued2004en_HK
dc.identifier.citationMolecular Simulation, 2004, v. 30 n. 2-3, p. 81-87en_HK
dc.identifier.issn0892-7022en_HK
dc.identifier.urihttp://hdl.handle.net/10722/69730-
dc.description.abstractEquilibrium and non-equilibrium molecular dynamics (EMD and NEMD) simulations are reported for the study of ion transport in an infinite long cylindrical nanopore. Results are compared for 3 models of electrolytes including the restricted primitive model (RPM), the solvent primitive model (SPM), and the extended simple point charge model (SPC/E). In EMD simulations, the mean square displacements are used to yield diffusion coefficients. Conductivity can be obtained through the Nernst-Einstein relation. Current and conductivity are calculated directly in NEMD simulations in which an external field is present along the pore axis. The effects of confinement on the ion transport are studied for the 3 model electrolytes. Comparing the EMD results and the NEMD results show that the Nernst-Einstein relation fails for the 3 models of electrolytes in very narrow nanopores. In addition to direct current NEMD simulations, alternate current (AC) NEMD simulations are performed to investigate the frequency dependence of ion transport. Towards high frequencies, a pore-size independent behavior is observed with vanishing conductivity and a phase lag approaching 90°. The effect of confinement is more evident at low frequencies and an electrical capacitor like behavior is observed in the narrowest pores, as indicated by the conductivity, the phase lag and the Cole-Cole plot. The narrowest pores show a combined reactance-resistance- capacitance (LRC) character and a maximum conductivity can be seen at the resonance frequency.en_HK
dc.languageengen_HK
dc.publisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/08927022.aspen_HK
dc.relation.ispartofMolecular Simulationen_HK
dc.subjectAC conductivityen_HK
dc.subjectElectrolytesen_HK
dc.subjectNanoporesen_HK
dc.subjectNon-equilibrium molecular dynamicsen_HK
dc.subjectRPMen_HK
dc.subjectSPC/Een_HK
dc.subjectSPMen_HK
dc.titleIon transport in simple nanoporesen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0892-7022&volume=30&issue=2-3&spage=81&epage=87&date=2004&atitle=Ion+transport+in+simple+nanoporesen_HK
dc.identifier.emailChan, KY:hrsccky@hku.hken_HK
dc.identifier.authorityChan, KY=rp00662en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1080/0892702031000152235en_HK
dc.identifier.scopuseid_2-s2.0-2642587022en_HK
dc.identifier.hkuros92463en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-2642587022&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume30en_HK
dc.identifier.issue2-3en_HK
dc.identifier.spage81en_HK
dc.identifier.epage87en_HK
dc.identifier.isiWOS:000187295800003-
dc.publisher.placeUnited Kingdomen_HK
dc.identifier.scopusauthoridChan, KY=7406034142en_HK
dc.identifier.scopusauthoridTang, YW=7404591157en_HK
dc.identifier.scopusauthoridSzalai, I=7004377443en_HK

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