Pressure-driven opening of carbon nanotubes

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dc.contributor.authorChaban, Vitaly V. [UNIFESP]
dc.contributor.authorPrezhdo, Oleg V.
dc.date.accessioned2019-01-21T10:30:06Z
dc.date.available2019-01-21T10:30:06Z
dc.date.issued2016
dc.description.abstractThe closing and opening of carbon nanotubes (CNTs) is essential for their applications in nanoscale chemistry and biology. We report reactive molecular dynamics simulations of CNT opening triggered by internal pressure of encapsulated gas molecules. Confined argon generates 4000 bars of pressure inside capped CNT and lowers the opening temperature by 200 K. Chemical interactions greatly enhance the efficiency of CNT opening: fluorine-filled CNTs open by fluorination of carbon bonds at temperature and pressure that are 700 K and 1000 bar lower than for argon-filled CNTs. Moreover, pressure induced CNT opening by confined gases leaves the CNT cylinders intact and removes only the fullerene caps, while the empty CNT decomposes completely. In practice, the increase in pressure can be achieved by near-infrared light, which penetrates through water and biological tissues and is absorbed by CNTs, resulting in rapid local heating. Spanning over a thousand of bars and Kelvin, the reactive and non-reactive scenarios of CNT opening represent extreme cases and allow for a broad experimental control over properties of the CNT interior and release conditions of the confined species. The detailed insights into the thermodynamic conditions and chemical mechanisms of the pressure-induced CNT opening provide practical guidelines for the development of novel nanoreactors, catalysts, photo-catalysts, imaging labels and drug delivery vehicles.en
dc.description.affiliationInstituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280, São José dos Campos, SP, Brazil
dc.description.affiliationDepartment of Chemistry, University of Southern California, Los Angeles, USA
dc.description.affiliationUnifespInstituto de Ciência e Tecnologia, Universidade Federal de São Paulo, 12231-280, São José dos Campos, SP, Brazil
dc.description.sourceWeb of Science
dc.description.sponsorshipCAPES
dc.description.sponsorshipUS Department of Energy [DE-SC0014429]
dc.description.sponsorshipIDUS Department of Energy: DE-SC0014429
dc.format.extent6014-6020
dc.identifierhttp://dx.doi.org/10.1039/C6NR00138F
dc.identifier.citationNanoscale. Cambridge, v. 8, n. 11, p. 6014-6020, 2016.
dc.identifier.doi10.1039/c6nr00138f
dc.identifier.issn2040-3364
dc.identifier.urihttp://repositorio.unifesp.br/handle/11600/49581
dc.identifier.wosWOS:000372245900027
dc.language.isoeng
dc.publisherRoyal soc chemistry
dc.relation.ispartofNanoscale
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectMolecular-Dynamics Simulationsen
dc.subjectTransdermal Drug-Deliveryen
dc.subjectComposite Electrodesen
dc.subjectThermal-Stabilityen
dc.subjectCancer-Cellsen
dc.subjectIn-Vivoen
dc.subjectHybriden
dc.subjectFabricationen
dc.subjectWateren
dc.subjectFunctionalizationen
dc.titlePressure-driven opening of carbon nanotubesen
dc.typeinfo:eu-repo/semantics/article
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