File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Diffusivity and conductivity of a solvent primitive model electrolyte in a nanopore by equilibrium and nonequilibrium molecular dynamics simulations

TitleDiffusivity and conductivity of a solvent primitive model electrolyte in a nanopore by equilibrium and nonequilibrium molecular dynamics simulations
Authors
Issue Date2001
PublisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpca
Citation
Journal Of Physical Chemistry A, 2001, v. 105 n. 41, p. 9616-9623 How to Cite?
AbstractEquilibrium and nonequilibrium molecular dynamics simulations are performed to calculate the diffusion coefficient and electric conductivity of ions in a 0.1 M concentration solution confined in neutral cylindrical pores. The applied model is a solvent primitive model (SPM) in which both ions and solvent molecules are soft core spheres and the polar nature of the solvent is represented implicitly as a background with a given dielectric constant. The simulations are carried out in an isokinetic ensemble, and the system, responsing to an applied electric field, is maintained at constant temperature by a Gaussian thermostat. From equilibrium molecular dynamics, diffusion coefficients of ions and solvent decrease with decreasing pore radius or increasing packing fraction of solvent particles. The conductivity determined by nonequilibrium molecular dynamics shows a similar trend, but the pore-size dependence of conductivity does not have a local maximum as was found in the restricted primitive model in which solvent spheres are absent. Using the Nernst-Einstein relation, the ionic conductivity is also calculated from the equilibrium diffusion coefficient and compared with the conductivity obtained from nonequilibrium simulations. The comparison shows that the Nernst-Einsten relation is not valid only at low solvent packing and in very small pores.
Persistent Identifierhttp://hdl.handle.net/10722/167712
ISSN
2015 Impact Factor: 2.883
2015 SCImago Journal Rankings: 1.231
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorTang, YWen_US
dc.contributor.authorSzalai, Ien_US
dc.contributor.authorChan, KYen_US
dc.date.accessioned2012-10-08T03:10:18Z-
dc.date.available2012-10-08T03:10:18Z-
dc.date.issued2001en_US
dc.identifier.citationJournal Of Physical Chemistry A, 2001, v. 105 n. 41, p. 9616-9623en_US
dc.identifier.issn1089-5639en_US
dc.identifier.urihttp://hdl.handle.net/10722/167712-
dc.description.abstractEquilibrium and nonequilibrium molecular dynamics simulations are performed to calculate the diffusion coefficient and electric conductivity of ions in a 0.1 M concentration solution confined in neutral cylindrical pores. The applied model is a solvent primitive model (SPM) in which both ions and solvent molecules are soft core spheres and the polar nature of the solvent is represented implicitly as a background with a given dielectric constant. The simulations are carried out in an isokinetic ensemble, and the system, responsing to an applied electric field, is maintained at constant temperature by a Gaussian thermostat. From equilibrium molecular dynamics, diffusion coefficients of ions and solvent decrease with decreasing pore radius or increasing packing fraction of solvent particles. The conductivity determined by nonequilibrium molecular dynamics shows a similar trend, but the pore-size dependence of conductivity does not have a local maximum as was found in the restricted primitive model in which solvent spheres are absent. Using the Nernst-Einstein relation, the ionic conductivity is also calculated from the equilibrium diffusion coefficient and compared with the conductivity obtained from nonequilibrium simulations. The comparison shows that the Nernst-Einsten relation is not valid only at low solvent packing and in very small pores.en_US
dc.languageengen_US
dc.publisherAmerican Chemical Society. The Journal's web site is located at http://pubs.acs.org/jpcaen_US
dc.relation.ispartofJournal of Physical Chemistry Aen_US
dc.titleDiffusivity and conductivity of a solvent primitive model electrolyte in a nanopore by equilibrium and nonequilibrium molecular dynamics simulationsen_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/jp010414uen_US
dc.identifier.scopuseid_2-s2.0-0035909758en_US
dc.identifier.hkuros68404-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0035909758&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume105en_US
dc.identifier.issue41en_US
dc.identifier.spage9616en_US
dc.identifier.epage9623en_US
dc.identifier.isiWOS:000171614800038-
dc.publisher.placeUnited Statesen_US
dc.identifier.scopusauthoridTang, YW=7404591157en_US
dc.identifier.scopusauthoridSzalai, I=7004377443en_US
dc.identifier.scopusauthoridChan, KY=7406034142en_US

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats