On the existence of ordered phases of encapsulated diamondoids into carbon nanotubes

dc.contributorUniversidade Estadual Paulista (UNESP)
dc.creatorLegoas, S. B.
dc.creatorDos Santos, R. P B
dc.creatorTroche, K. S.
dc.creatorColuci, V. R.
dc.creatorGalvao, Douglas S.
dc.date2014-05-27T11:27:25Z
dc.date2016-10-25T18:40:37Z
dc.date2014-05-27T11:27:25Z
dc.date2016-10-25T18:40:37Z
dc.date2012-12-05
dc.date.accessioned2017-04-06T02:06:04Z
dc.date.available2017-04-06T02:06:04Z
dc.identifierMaterials Research Society Symposium Proceedings, v. 1407, p. 55-60.
dc.identifier0272-9172
dc.identifierhttp://hdl.handle.net/11449/74051
dc.identifierhttp://acervodigital.unesp.br/handle/11449/74051
dc.identifier10.1557/opl.2012.704
dc.identifier2-s2.0-84870319901
dc.identifierhttp://dx.doi.org/10.1557/opl.2012.704
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/894826
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.languageeng
dc.relationMaterials Research Society Symposium Proceedings
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAdamantanes
dc.subjectAtomistic molecular dynamics simulations
dc.subjectChemical functionalization
dc.subjectDiamantanes
dc.subjectDiamond-like
dc.subjectDiamondoids
dc.subjectHydroxyl groups
dc.subjectLong-range ordering
dc.subjectMolecular packings
dc.subjectOil industries
dc.subjectOrdered phasis
dc.subjectStructural formation
dc.subjectTetramers
dc.subjectChemical modification
dc.subjectGraphene
dc.subjectHydrogen
dc.subjectMolecules
dc.subjectOligomers
dc.subjectStereochemistry
dc.subjectCarbon nanotubes
dc.titleOn the existence of ordered phases of encapsulated diamondoids into carbon nanotubes
dc.typeOtro


Este ítem pertenece a la siguiente institución