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dc.contributor.authorMORTON-BLAKE, DAVIDen
dc.date.accessioned2014-04-10T09:35:19Z
dc.date.available2014-04-10T09:35:19Z
dc.date.issued2014en
dc.date.submitted2014en
dc.identifier.citationD. A. Morton-Blake, Molecular Dynamics of the Transport of Ions in a Synthetic Channel, Diffusion Fundamentals, 1, 2014, 77 - 95en
dc.identifier.otherYen
dc.identifier.urihttp://hdl.handle.net/2262/68455
dc.descriptionPUBLISHEDen
dc.description.abstractAbstract. Molecular dynamics investigations of ions in certain non-bulk media predict that they are capable of significantly greater mobilities than when in the liquid state. The entries of Li+, Na+, and K+ ions from electrolyte media into proposed synthetic channels consisting of fourteen 15-crownether- 5 (CE) rings bonded in stacked conformations are described and their subsequent dynamics in the channel discussed. The importance of channel flexibility is established by investigating two CE channels that are structurally similar but vary in the rigidity with which their rings are connected. The dynamics of cation channel migrants are simulated across a bilayer membrane between two bulk aqueous salt solutions and also when the channel floats freely in an aqueous medium. Various features of ion behaviour are investigated in the presence, and in the absence, of an electric field applied along the channel axis. The novel oscillatory behaviour of the ions in the channel is investigated, together with the possibility of their exits into the liquid medium. The frictional forces opposing the ion trajectories are calculated, found to be ~10 nN and attempts to formulate frictional laws for nanoscale systems are discussed.en
dc.format.extent77en
dc.format.extent95en
dc.language.isoenen
dc.language.isoenen
dc.relation.ispartofseriesDiffusion Fundamentalsen
dc.relation.ispartofseries1en
dc.rightsYen
dc.subjection channelsen
dc.subjectmolecular dynamicsen
dc.subjectsynthetic channelsen
dc.subjectmolecular frictionen
dc.titleMolecular Dynamics of the Transport of Ions in a Synthetic Channelen
dc.typeJournal Articleen
dc.type.supercollectionscholarly_publicationsen
dc.type.supercollectionrefereed_publicationsen
dc.identifier.peoplefinderurlhttp://people.tcd.ie/tblakeen
dc.identifier.rssinternalid93599en
dc.rights.ecaccessrightsOpenAccess
dc.subject.TCDThemeCreative Technologiesen
dc.subject.TCDThemeNanoscience & Materialsen


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