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Article: Molecular dynamics simulation of ions in charged capillaries

TitleMolecular dynamics simulation of ions in charged capillaries
Authors
Issue Date1994
PublisherInstitute of Physics Publishing. The Journal's web site is located at http://www.iop.org/Journals/jpcm
Citation
Journal Of Physics: Condensed Matter, 1994, v. 6 n. 23A, p. A145-A149 How to Cite?
AbstractElectroneutrality and chemical potential balance in conventional models for ions in charged capillaries are discussed. The Poisson-Boltzmann (PB) equation and molecular dynamics (MD) simulation of ions inside an infinitely long charged pore show that inconsistencies exist. The PB solution shows that chemical potentials of individual ions are the same and electroneutrality is obeyed provided that the correct boundary condition is used at the wall. The MD simulations show that for a neutral system, the chemical potentials of the ions are different and hence they cannot be in equilibrium with a bulk solution. Modifications of existing models and set-ups of simulations are necessary to model the behaviour of ions in capillaries in equilibrium with a bulk solution.
Persistent Identifierhttp://hdl.handle.net/10722/167528
ISSN
2015 Impact Factor: 2.209
2015 SCImago Journal Rankings: 0.812
ISI Accession Number ID

 

DC FieldValueLanguage
dc.contributor.authorLo, WYen_US
dc.contributor.authorChan, KYen_US
dc.contributor.authorMok, KLen_US
dc.date.accessioned2012-10-08T03:08:07Z-
dc.date.available2012-10-08T03:08:07Z-
dc.date.issued1994en_US
dc.identifier.citationJournal Of Physics: Condensed Matter, 1994, v. 6 n. 23A, p. A145-A149en_US
dc.identifier.issn0953-8984en_US
dc.identifier.urihttp://hdl.handle.net/10722/167528-
dc.description.abstractElectroneutrality and chemical potential balance in conventional models for ions in charged capillaries are discussed. The Poisson-Boltzmann (PB) equation and molecular dynamics (MD) simulation of ions inside an infinitely long charged pore show that inconsistencies exist. The PB solution shows that chemical potentials of individual ions are the same and electroneutrality is obeyed provided that the correct boundary condition is used at the wall. The MD simulations show that for a neutral system, the chemical potentials of the ions are different and hence they cannot be in equilibrium with a bulk solution. Modifications of existing models and set-ups of simulations are necessary to model the behaviour of ions in capillaries in equilibrium with a bulk solution.en_US
dc.languageengen_US
dc.publisherInstitute of Physics Publishing. The Journal's web site is located at http://www.iop.org/Journals/jpcmen_US
dc.relation.ispartofJournal of Physics: Condensed Matteren_US
dc.titleMolecular dynamics simulation of ions in charged capillariesen_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.doi10.1088/0953-8984/6/23A/019en_US
dc.identifier.scopuseid_2-s2.0-0028766474en_US
dc.identifier.volume6en_US
dc.identifier.issue23Aen_US
dc.identifier.spageA145en_US
dc.identifier.epageA149en_US
dc.identifier.isiWOS:A1994NT28800020-
dc.publisher.placeUnited Kingdomen_US
dc.identifier.scopusauthoridLo, WY=7201502484en_US
dc.identifier.scopusauthoridChan, KY=7406034142en_US
dc.identifier.scopusauthoridMok, KL=7103141168en_US

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