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Article: Structural and transport properties of an SPC/E electrolyte in a nanopore
Title | Structural and transport properties of an SPC/E electrolyte in a nanopore |
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Authors | |
Issue Date | 2004 |
Publisher | American 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? |
Abstract | Equilibrium (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 Identifier | http://hdl.handle.net/10722/167875 |
ISSN | 2023 Impact Factor: 2.8 2023 SCImago Journal Rankings: 0.760 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
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dc.contributor.author | Tang, YW | en_US |
dc.contributor.author | Chan, KY | en_US |
dc.contributor.author | Szalai, I | en_US |
dc.date.accessioned | 2012-10-08T03:12:24Z | - |
dc.date.available | 2012-10-08T03:12:24Z | - |
dc.date.issued | 2004 | en_US |
dc.identifier.citation | Journal Of Physical Chemistry B, 2004, v. 108 n. 47, p. 18204-18213 | en_US |
dc.identifier.issn | 1520-6106 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/167875 | - |
dc.description.abstract | Equilibrium (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.language | eng | en_US |
dc.publisher | American Chemical Society. The Journal's web site is located at http://pubs.acs.org/journal/jpcbfk | en_US |
dc.relation.ispartof | Journal of Physical Chemistry B | en_US |
dc.title | Structural and transport properties of an SPC/E electrolyte in a nanopore | en_US |
dc.type | Article | en_US |
dc.identifier.email | Chan, KY:hrsccky@hku.hk | en_US |
dc.identifier.authority | Chan, KY=rp00662 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1021/jp0465985 | en_US |
dc.identifier.scopus | eid_2-s2.0-10044231823 | en_US |
dc.identifier.hkuros | 106421 | - |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-10044231823&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.volume | 108 | en_US |
dc.identifier.issue | 47 | en_US |
dc.identifier.spage | 18204 | en_US |
dc.identifier.epage | 18213 | en_US |
dc.identifier.isi | WOS:000225227700016 | - |
dc.publisher.place | United States | en_US |
dc.identifier.scopusauthorid | Tang, YW=7404591157 | en_US |
dc.identifier.scopusauthorid | Chan, KY=7406034142 | en_US |
dc.identifier.scopusauthorid | Szalai, I=7004377443 | en_US |
dc.identifier.issnl | 1520-5207 | - |