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Article: Diffusivity and conductivity of a primitive model electrolyte in a nanopore

TitleDiffusivity and conductivity of a primitive model electrolyte in a nanopore
Authors
Issue Date2001
PublisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/00268976.asp
Citation
Molecular Physics, 2001, v. 99 n. 4, p. 309-314 How to Cite?
AbstractEquilibrium and non-equilibrium molecular dynamics simulations are applied to obtain the diffusion coefficient and electric conductivity of ions in dilute electrolytes confined in neutral cylindrical pores. The electrolyte is described with the restricted primitive model and the wall of the pore is modelled as a soft wall. The equilibrium molecular dynamics simulations show that the axial diffusion coefficient of ions decreases with increasing confinement. For a fixed pore radius the diffusion coefficient decreases with increasing number density of the ions. The current response of the system to an applied electric field is maintained at constant temperature by Gaussian isokinetic equations of motion, and at constant concentration by periodic boundary conditions with recycling of ions in the axial direction. The electric conductivity is calculated from the current density and the electric field applied for different pore sizes. In contrast to the trend in diffusivity, conductivity increases slightly in smaller pores. For a very small pore, however, conductivity is lower than the bulk, because oppositely charged ions moving in opposite directions under the electric field cannot avoid collisions with each other in a narrow channel.
Persistent Identifierhttp://hdl.handle.net/10722/68878
ISSN
2015 Impact Factor: 1.837
2015 SCImago Journal Rankings: 0.781
References

 

DC FieldValueLanguage
dc.contributor.authorTang, YWen_HK
dc.contributor.authorSzalai, Ien_HK
dc.contributor.authorChan, KYen_HK
dc.date.accessioned2010-09-06T06:08:33Z-
dc.date.available2010-09-06T06:08:33Z-
dc.date.issued2001en_HK
dc.identifier.citationMolecular Physics, 2001, v. 99 n. 4, p. 309-314en_HK
dc.identifier.issn0026-8976en_HK
dc.identifier.urihttp://hdl.handle.net/10722/68878-
dc.description.abstractEquilibrium and non-equilibrium molecular dynamics simulations are applied to obtain the diffusion coefficient and electric conductivity of ions in dilute electrolytes confined in neutral cylindrical pores. The electrolyte is described with the restricted primitive model and the wall of the pore is modelled as a soft wall. The equilibrium molecular dynamics simulations show that the axial diffusion coefficient of ions decreases with increasing confinement. For a fixed pore radius the diffusion coefficient decreases with increasing number density of the ions. The current response of the system to an applied electric field is maintained at constant temperature by Gaussian isokinetic equations of motion, and at constant concentration by periodic boundary conditions with recycling of ions in the axial direction. The electric conductivity is calculated from the current density and the electric field applied for different pore sizes. In contrast to the trend in diffusivity, conductivity increases slightly in smaller pores. For a very small pore, however, conductivity is lower than the bulk, because oppositely charged ions moving in opposite directions under the electric field cannot avoid collisions with each other in a narrow channel.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.titleDiffusivity and conductivity of a primitive model electrolyte in a nanoporeen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0026-8976&volume=99&issue=4&spage=309&epage=314&date=2001&atitle=Diffusivity+and+conductivity+of+a+primitive+model+electrolyte+in+a+nanoporeen_HK
dc.identifier.emailChan, KY:hrsccky@hku.hken_HK
dc.identifier.authorityChan, KY=rp00662en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1080/00268970010013391en_HK
dc.identifier.scopuseid_2-s2.0-0035916626en_HK
dc.identifier.hkuros62408en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0035916626&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume99en_HK
dc.identifier.issue4en_HK
dc.identifier.spage309en_HK
dc.identifier.epage314en_HK
dc.publisher.placeUnited Kingdomen_HK
dc.identifier.scopusauthoridTang, YW=7404591157en_HK
dc.identifier.scopusauthoridSzalai, I=7004377443en_HK
dc.identifier.scopusauthoridChan, KY=7406034142en_HK

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