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Continuous versus discrete for interacting carbon nanostructures

Hilder, Tamsyn; Hill, James M

Description

Intermolecular forces between two interacting nanostructures can be obtained by either summing over all the individual atomic interactions or by using a continuum or continuous approach, where the number of atoms situated at discrete locations is averaged over the surface of each molecule. This paper aims to undertake a limited comparison of the continuum approach, the discrete atom-atom formulation and a hybrid discrete-continuum formulation for a range of molecular interactions involving a...[Show more]

dc.contributor.authorHilder, Tamsyn
dc.contributor.authorHill, James M
dc.date.accessioned2015-12-08T22:38:45Z
dc.identifier.issn1751-8113
dc.identifier.urihttp://hdl.handle.net/1885/35929
dc.description.abstractIntermolecular forces between two interacting nanostructures can be obtained by either summing over all the individual atomic interactions or by using a continuum or continuous approach, where the number of atoms situated at discrete locations is averaged over the surface of each molecule. This paper aims to undertake a limited comparison of the continuum approach, the discrete atom-atom formulation and a hybrid discrete-continuum formulation for a range of molecular interactions involving a carbon nanotube, including interactions with another carbon nanotube and the fullerenes C60, C70 and C80 In the hybrid approach only one of the interacting molecules is discretized and the other is considered to be continuous. The hybrid discrete-continuum formulation would enable non-regular shaped molecules to be described, particularly useful for drug delivery systems which employ carbon nanotubes as carriers. The present investigation is important to obtain a rough estimate of the anticipated percentage errors which may occur between the various approaches in any specific application. Although our investigation is by no means comprehensive, overall we show that typically the interaction energies for these three approaches differ on average by at most 10% and the forces by 5%, with the exception of the C80 fullerene. For the C80 fullerene, while the intermolecular forces and the suction energies are in reasonable overall agreement, the point-wise energies can be significantly different. This may in part be due to differences in modelling the geometry of the C80 fullerene, but also the suction energies involve integrals of the energy, and therefore any errors or discrepancies in the point-wise energy tend to be smoothed out to give reasonable overall agreement for the former quantities.
dc.publisherIOP Electronic Journals
dc.sourceJournal of Physics A: Mathematical and Theoretical
dc.titleContinuous versus discrete for interacting carbon nanostructures
dc.typeJournal article
local.description.notesImported from ARIES
local.identifier.citationvolume40
dc.date.issued2007
local.identifier.absfor100703 - Nanobiotechnology
local.identifier.ariespublicationu4133361xPUB130
local.type.statusPublished Version
local.contributor.affiliationHilder, Tamsyn, College of Medicine, Biology and Environment, ANU
local.contributor.affiliationHill, James M, University of Wollongong
local.description.embargo2037-12-31
local.bibliographicCitation.issue14
local.bibliographicCitation.startpage3851
local.bibliographicCitation.lastpage3868
local.identifier.doi10.1088/1751-8113/40/14/008
dc.date.updated2015-12-08T10:10:12Z
local.identifier.scopusID2-s2.0-34250716732
CollectionsANU Research Publications

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