On The Existence Of Ordered Phases Of Encapsulated Diamondoids Into Carbon Nanotubes

dc.creatorLegoas S.B.
dc.creatorDos Santos R.P.B.
dc.creatorTroche K.S.
dc.creatorColuci V.R.
dc.creatorGalvao D.S.
dc.date2012
dc.date2015-06-26T20:29:33Z
dc.date2015-11-26T14:26:04Z
dc.date2015-06-26T20:29:33Z
dc.date2015-11-26T14:26:04Z
dc.date.accessioned2018-03-28T21:28:59Z
dc.date.available2018-03-28T21:28:59Z
dc.identifier9781605113845
dc.identifierMaterials Research Society Symposium Proceedings. , v. 1407, n. , p. 55 - 60, 2012.
dc.identifier2729172
dc.identifier10.1557/opl.2012.704
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84870319901&partnerID=40&md5=e807eef44cd2014b4819a1e63b1c4810
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/97069
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/97069
dc.identifier2-s2.0-84870319901
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1245965
dc.descriptionWe have investigated some diamondoids encapsulation into single walled carbon nanotubes (with diameters ranging from1.0 up to 2.2 nm) using fully atomistic molecular dynamics simulations. Diamondoids are the smallest hydrogen-terminated nanosized diamond-like molecules. Diamondois have been investigated for a large class of applications, ranging from oil industry to pharmaceuticals. Molecular ordered phases were observed for the encapsulation of adamantane, diamantane, and dihydroxy diamantanes. Chiral ordered phases, such as; double, triple, 4- and 5-stranded helices were also observed for those diamondoids. Our results also indicate that the modification of diamondoids through chemical functionalization with hydroxyl groups can lead to an enhancement of the molecular packing inside the carbon nanotubes in comparison to non-functionalized molecules. For larger diamondoids (such as, adamantane tetramers), we have not observed long-range ordering, but only a tendency of incomplete helical structural formation. © 2012 Materials Research Society.
dc.description1407
dc.description
dc.description55
dc.description60
dc.descriptionThe Multi-Scale Technologies Institute (MuSTI),Technological University,Int. Cent. Young Sci. (ICYS) Natl. Inst. Mater. Sci.,Angstrom Engineering Inc.
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dc.languageen
dc.publisher
dc.relationMaterials Research Society Symposium Proceedings
dc.rightsfechado
dc.sourceScopus
dc.titleOn The Existence Of Ordered Phases Of Encapsulated Diamondoids Into Carbon Nanotubes
dc.typeActas de congresos


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