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dc.contributor.authorGkionis, Konstantinos
dc.contributor.authorRungger, Ivan
dc.contributor.authorSanvito, Stefano
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2014-04-13T14:39:58Z
dc.date.available2014-04-13T14:39:58Z
dc.date.issued2012-10-19
dc.identifier.citationGkionis K, Rungger I, Sanvito S, Schwingenschlögl U (2012) Protocol for classical molecular dynamics simulations of nano-junctions in solution. Journal of Applied Physics 112: 083714. doi:10.1063/1.4759291.
dc.identifier.issn00218979
dc.identifier.doi10.1063/1.4759291
dc.identifier.urihttp://hdl.handle.net/10754/315806
dc.description.abstractModeling of nanoscale electronic devices in water requires the evaluation of the transport properties averaged over the possible configurations of the solvent. They can be obtained from classical molecular dynamics for water confined in the device. A series of classical molecular dynamics simulations is performed to establish a methodology for estimating the average number of water molecules N confined between two static and semi-infinite goldelectrodes. Variations in key parameters of the simulations, as well as simulations with non-static infinite goldsurfaces of constant area and with anisotropically fluctuating cell dimensions lead to less than 1% discrepancies in the calculated N. Our approach is then applied to a carbon nanotube placed between the goldelectrodes. The atomic density profile along the axis separating the slabs shows the typical pattern of confined liquids, irrespective of the presence of the nanotube, while parallel to the slabs the nanotube perturbs the obtained profile.
dc.language.isoen
dc.publisherAIP Publishing
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jap/112/8/10.1063/1.4759291
dc.rightsArchived with thanks to Journal of Applied Physics
dc.titleProtocol for classical molecular dynamics simulations of nano-junctions in solution
dc.typeArticle
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Division
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.identifier.journalJournal of Applied Physics
dc.eprint.versionPublisher's Version/PDF
dc.contributor.institutionSchool of Physics, CRANN, Trinity College, Dublin 2, Ireland
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)
kaust.personGkionis, Konstantinos
kaust.personSchwingenschlögl, Udo
refterms.dateFOA2018-06-14T04:17:01Z


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