Pressure-driven opening of carbon nanotubes

Pressure-driven opening of carbon nanotubes

Author Chaban, Vitaly V. Autor UNIFESP Google Scholar
Prezhdo, Oleg V. Google Scholar
Abstract The 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.
Keywords Molecular-Dynamics Simulations
Transdermal Drug-Delivery
Composite Electrodes
Language English
Sponsor CAPES
US Department of Energy [DE-SC0014429]
Grant number US Department of Energy: DE-SC0014429
Date 2016
Published in Nanoscale. Cambridge, v. 8, n. 11, p. 6014-6020, 2016.
ISSN 2040-3364 (Sherpa/Romeo, impact factor)
Publisher Royal soc chemistry
Extent 6014-6020
Access rights Closed access
Type Article
Web of Science ID WOS:000372245900027

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