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Diffusion of H2 and D2 confined in single-walled carbon nanotubes: quantum dynamics and confinement effects
Mondelo Martell, Manel; Huarte Larrañaga, Fermín
Universitat de Barcelona
We present quantum dynamics calculations of the diffusion constant of H2 and D2 along a single-walled carbon nanotube at temperatures between 50 and 150 K. We calculate the respective diffusion rates in the low-pressure limit by adapting well-known approaches and methods from the chemical dynamics field using two different potential energy surfaces to model the C-H interaction. Our results predict a usual kinetic isotope effect, with H2 diffusing faster than D2 in the higher temperature range but a reverse trend at temperatures below 50-70 K. These findings are consistent with experimental observation in similar systems and can be explained by the different effective size of both isotopes resulting from their different zero-point energy.
Nanotubs
Carboni
Teoria quàntica
Nanotubes
Carbon
Quantum theory
(c) American Chemical Society , 2016
info:eu-repo/semantics/embargoedAccess
Article
info:eu-repo/semantics/acceptedVersion
American Chemical Society
         

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