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http://hdl.handle.net/2445/101840
Title: | Diffusion of H2 and D2 confined in single-walled carbon nanotubes: quantum dynamics and confinement effects |
Author: | Mondelo-Martell, Manel Huarte Larrañaga, Fermín |
Keywords: | Nanotubs Carboni Teoria quàntica Nanotubes Carbon Quantum theory |
Issue Date: | 26-Jul-2016 |
Publisher: | American Chemical Society |
Abstract: | 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. |
Note: | Versió postprint del document publicat a: http://dx.doi.org/10.1021/acs.jpca.6b00467 |
It is part of: | Journal of Physical Chemistry A, 2016, vol. 120, num. 33, p. 6501-6512 |
URI: | http://hdl.handle.net/2445/101840 |
Related resource: | http://dx.doi.org/10.1021/acs.jpca.6b00467 |
ISSN: | 1089-5639 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
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File | Description | Size | Format | |
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664050.pdf | 610.98 kB | Adobe PDF | View/Open |
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