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Article: Structural and transport properties of an SPC/E electrolyte in a nanopore

TitleStructural and transport properties of an SPC/E electrolyte in a nanopore
Authors
Issue Date2004
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfk
Citation
Journal Of Physical Chemistry B, 2004, v. 108 n. 47, p. 18204-18213 How to Cite?
AbstractEquilibrium (HMD) and nonequilibrium molecular dynamics (NEMD) simulations were conducted to investigate the effects of confinement on the structural and transport properties of an electrolyte in a nanopore. The extended simple point charge (SPC/E) model was used to model water molecules in a 0.5 M KCl electrolyte. The cylindrical nanopore was smooth, structureless, and hydrophobic with a radius that varied from 4.75 to 15.8 A. Changes in energies and structures were observed as the nanopore radius varied. The ion-ion, ion-water, and water-water interaction energies, the ion-ion and ion-water pair distribution functions, the density profiles of H and O atoms, and the water orientation about the vertical axis and around an ion were calculated in the simulations. Because of confinement in the radial direction in a narrow pore, there was incomplete solvation of ions, evidenced by less negative ion-water energy and less alignment of water molecules with the field of the ion. With a stronger confinement, H-bonding decreased, whereas the external field had a stronger influence on the orientation of the water molecules. Both EMD and NEMD results showed a decrease of ionic conductivity with decreasing pore radius, but there was an appreciable discrepancy between the conductivities obtained by the two methods for the cases of smaller pore diameters.
Persistent Identifierhttp://hdl.handle.net/10722/167875
ISSN
2015 Impact Factor: 3.187
2015 SCImago Journal Rankings: 1.414
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorTang, YWen_US
dc.contributor.authorChan, KYen_US
dc.contributor.authorSzalai, Ien_US
dc.date.accessioned2012-10-08T03:12:24Z-
dc.date.available2012-10-08T03:12:24Z-
dc.date.issued2004en_US
dc.identifier.citationJournal Of Physical Chemistry B, 2004, v. 108 n. 47, p. 18204-18213en_US
dc.identifier.issn1520-6106en_US
dc.identifier.urihttp://hdl.handle.net/10722/167875-
dc.description.abstractEquilibrium (HMD) and nonequilibrium molecular dynamics (NEMD) simulations were conducted to investigate the effects of confinement on the structural and transport properties of an electrolyte in a nanopore. The extended simple point charge (SPC/E) model was used to model water molecules in a 0.5 M KCl electrolyte. The cylindrical nanopore was smooth, structureless, and hydrophobic with a radius that varied from 4.75 to 15.8 A. Changes in energies and structures were observed as the nanopore radius varied. The ion-ion, ion-water, and water-water interaction energies, the ion-ion and ion-water pair distribution functions, the density profiles of H and O atoms, and the water orientation about the vertical axis and around an ion were calculated in the simulations. Because of confinement in the radial direction in a narrow pore, there was incomplete solvation of ions, evidenced by less negative ion-water energy and less alignment of water molecules with the field of the ion. With a stronger confinement, H-bonding decreased, whereas the external field had a stronger influence on the orientation of the water molecules. Both EMD and NEMD results showed a decrease of ionic conductivity with decreasing pore radius, but there was an appreciable discrepancy between the conductivities obtained by the two methods for the cases of smaller pore diameters.en_US
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfken_US
dc.relation.ispartofJournal of Physical Chemistry Ben_US
dc.titleStructural and transport properties of an SPC/E electrolyte in a nanoporeen_US
dc.typeArticleen_US
dc.identifier.emailChan, KY:hrsccky@hku.hken_US
dc.identifier.authorityChan, KY=rp00662en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1021/jp0465985en_US
dc.identifier.scopuseid_2-s2.0-10044231823en_US
dc.identifier.hkuros106421-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-10044231823&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume108en_US
dc.identifier.issue47en_US
dc.identifier.spage18204en_US
dc.identifier.epage18213en_US
dc.identifier.isiWOS:000225227700016-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridTang, YW=7404591157en_US
dc.identifier.scopusauthoridChan, KY=7406034142en_US
dc.identifier.scopusauthoridSzalai, I=7004377443en_US

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