Protocol for classical molecular dynamics simulations of nano-junctions in solution

Handle URI:
http://hdl.handle.net/10754/315806
Title:
Protocol for classical molecular dynamics simulations of nano-junctions in solution
Authors:
Gkionis, Konstantinos; Rungger, Ivan; Sanvito, Stefano; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
Modeling 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)
Citation:
Gkionis 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.
Publisher:
American Institute of Physics
Journal:
Journal of Applied Physics
Issue Date:
19-Oct-2012
DOI:
10.1063/1.4759291
Type:
Article
ISSN:
00218979
Additional Links:
http://scitation.aip.org/content/aip/journal/jap/112/8/10.1063/1.4759291
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorGkionis, Konstantinosen
dc.contributor.authorRungger, Ivanen
dc.contributor.authorSanvito, Stefanoen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2014-04-13T14:39:58Z-
dc.date.available2014-04-13T14:39:58Z-
dc.date.issued2012-10-19en
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.en
dc.identifier.issn00218979en
dc.identifier.doi10.1063/1.4759291en
dc.identifier.urihttp://hdl.handle.net/10754/315806en
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.en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.relation.urlhttp://scitation.aip.org/content/aip/journal/jap/112/8/10.1063/1.4759291en
dc.rightsArchived with thanks to Journal of Applied Physicsen
dc.titleProtocol for classical molecular dynamics simulations of nano-junctions in solutionen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Applied Physicsen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionSchool of Physics, CRANN, Trinity College, Dublin 2, Irelanden
dc.contributor.affiliationKing Abdullah University of Science and Technology (KAUST)en
kaust.authorGkionis, Konstantinosen
kaust.authorSchwingenschlögl, Udoen
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