Please use this identifier to cite or link to this item:
http://hdl.handle.net/2445/101840
Full metadata record
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Mondelo-Martell, Manel | - |
dc.contributor.author | Huarte Larrañaga, Fermín | - |
dc.date.accessioned | 2016-09-16T17:03:39Z | - |
dc.date.available | 2017-07-26T22:01:29Z | - |
dc.date.issued | 2016-07-26 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/2445/101840 | - |
dc.description.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. | - |
dc.format.extent | 12 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: http://dx.doi.org/10.1021/acs.jpca.6b00467 | - |
dc.relation.ispartof | Journal of Physical Chemistry A, 2016, vol. 120, num. 33, p. 6501-6512 | - |
dc.relation.uri | http://dx.doi.org/10.1021/acs.jpca.6b00467 | - |
dc.rights | (c) American Chemical Society , 2016 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Nanotubs | - |
dc.subject.classification | Carboni | - |
dc.subject.classification | Teoria quàntica | - |
dc.subject.other | Nanotubes | - |
dc.subject.other | Carbon | - |
dc.subject.other | Quantum theory | - |
dc.title | Diffusion of H2 and D2 confined in single-walled carbon nanotubes: quantum dynamics and confinement effects | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 664050 | - |
dc.date.updated | 2016-09-16T17:03:44Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
dc.identifier.pmid | 27459476 | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
664050.pdf | 610.98 kB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.