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Article: The dot and line method: A long range correction to coulomb interaction in a cylindrical pore

TitleThe dot and line method: A long range correction to coulomb interaction in a cylindrical pore
Authors
KeywordsCharge line method
Coulomb interaction
Dot and line method
Molecular dynamics simulation
Nanopore
Issue Date2004
PublisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/08927022.asp
Citation
Molecular Simulation, 2004, v. 30 n. 1, p. 63-70 How to Cite?
AbstractThe charge line (CL) method had been used in the past to represent the periodic charges in Monte Carlo simulations of ions in a cylindrical pore. In this method, there exists a possible singularity when the edge of the image line overlaps with an ion in the central cylinder. This singularity is more problematic for molecular dynamics when the force is evaluated. Molecular dynamics simulations with the CL method have not been reported in the literature. By replacing the first section of the image charge line with an image point, we show that the CL method can be improved and be applicable in the molecular dynamics simulation of electrolytes in a cylindrical geometry. The modified method is demonstrated to be effective by simulations of a high packing primitive model electrolyte, representing the state of a molten salt.
Persistent Identifierhttp://hdl.handle.net/10722/70209
ISSN
2015 Impact Factor: 1.678
2015 SCImago Journal Rankings: 0.535
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorTang, YWen_HK
dc.contributor.authorChan, KYen_HK
dc.date.accessioned2010-09-06T06:20:44Z-
dc.date.available2010-09-06T06:20:44Z-
dc.date.issued2004en_HK
dc.identifier.citationMolecular Simulation, 2004, v. 30 n. 1, p. 63-70en_HK
dc.identifier.issn0892-7022en_HK
dc.identifier.urihttp://hdl.handle.net/10722/70209-
dc.description.abstractThe charge line (CL) method had been used in the past to represent the periodic charges in Monte Carlo simulations of ions in a cylindrical pore. In this method, there exists a possible singularity when the edge of the image line overlaps with an ion in the central cylinder. This singularity is more problematic for molecular dynamics when the force is evaluated. Molecular dynamics simulations with the CL method have not been reported in the literature. By replacing the first section of the image charge line with an image point, we show that the CL method can be improved and be applicable in the molecular dynamics simulation of electrolytes in a cylindrical geometry. The modified method is demonstrated to be effective by simulations of a high packing primitive model electrolyte, representing the state of a molten salt.en_HK
dc.languageengen_HK
dc.publisherTaylor & Francis Ltd. The Journal's web site is located at http://www.tandf.co.uk/journals/titles/08927022.aspen_HK
dc.relation.ispartofMolecular Simulationen_HK
dc.subjectCharge line methoden_HK
dc.subjectCoulomb interactionen_HK
dc.subjectDot and line methoden_HK
dc.subjectMolecular dynamics simulationen_HK
dc.subjectNanoporeen_HK
dc.titleThe dot and line method: A long range correction to coulomb interaction in a cylindrical poreen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0892-7022&volume=30&issue=1&spage=63&epage=70&date=2004&atitle=The+dot+and+line+method:+A+long+range+correction+to+coulomb+interaction+in+a+cylindrical+pore+en_HK
dc.identifier.emailChan, KY:hrsccky@hku.hken_HK
dc.identifier.authorityChan, KY=rp00662en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1080/0892-7020310001598069en_HK
dc.identifier.scopuseid_2-s2.0-10044271014en_HK
dc.identifier.hkuros92464en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-10044271014&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume30en_HK
dc.identifier.issue1en_HK
dc.identifier.spage63en_HK
dc.identifier.epage70en_HK
dc.identifier.isiWOS:000187031200008-
dc.publisher.placeUnited Kingdomen_HK
dc.identifier.scopusauthoridTang, YW=7404591157en_HK
dc.identifier.scopusauthoridChan, KY=7406034142en_HK

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