2026-04-18T05:14:25Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1018402025-12-04T20:57:33Zcom_2072_1057col_2072_478796col_2072_478917

Diffusion of H2 and D2 confined in single-walled carbon nanotubes: quantum dynamics and confinement effects Mondelo-Martell, Manel Huarte Larrañaga, Fermín Nanotubs Carboni Teoria quàntica Nanotubes Carbon Quantum theory 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. 2016-09-16T17:03:39Z 2017-07-26T22:01:29Z 2016-07-26 2016-09-16T17:03:44Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion 1089-5639 https://hdl.handle.net/2445/101840 664050 27459476 eng Versió postprint del document publicat a: http://dx.doi.org/10.1021/acs.jpca.6b00467 Journal of Physical Chemistry A, 2016, vol. 120, num. 33, p. 6501-6512 http://dx.doi.org/10.1021/acs.jpca.6b00467 (c) American Chemical Society , 2016 info:eu-repo/semantics/openAccess 12 p. application/pdf American Chemical Society Articles publicats en revistes (Ciència dels Materials i Química Física)