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http://hdl.handle.net/2445/105791
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DC Field | Value | Language |
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dc.contributor.author | Faginas-Lago, Noelia | - |
dc.contributor.author | Yeni, D. | - |
dc.contributor.author | Huarte Larrañaga, Fermín | - |
dc.contributor.author | Wang, Y. | - |
dc.contributor.author | Alcamí, M. | - |
dc.contributor.author | Martin, F. | - |
dc.date.accessioned | 2017-01-18T16:13:05Z | - |
dc.date.available | 2017-07-28T22:01:25Z | - |
dc.date.issued | 2016-07-28 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/2445/105791 | - |
dc.description.abstract | Physisorption and storage of molecular hydrogen on single-walled carbon nanotube (SWCNT) of various diameters and chiralities are studied by means of classical molecular dynamics (MD) simulations and a force field validated using DFT-D2 and CCSD(T) calculations. A nonrigid carbon nanotube model is implemented with stretching (C−C) and valence angle potentials (C− C−C) formulated as Morse and Harmonic cosine potentials, respectively. Our results evidence that the standard Lennard-Jones potential fails to describe the H2−H2 binding energies. Therefore, our simulations make use of a potential that contains two-body term with parameters obtained from fitting CCSD(T)/CBS binding energies. From our MD simulations, we have analyzed the interaction energies, radial distribution functions, gravimetric densities (% wt), and the distances of the adsorbed H2 layers to the three zigzag type of nanotubes (5,0), (10,0), and (15,0) at 100 and 300 K. | - |
dc.format.extent | 8 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.jpca.5b12574 | - |
dc.relation.ispartof | Journal of Physical Chemistry A, 2016, vol. 120, num. 32, p. 6451-6458 | - |
dc.relation.uri | https://doi.org/10.1021/acs.jpca.5b12574 | - |
dc.rights | (c) American Chemical Society , 2016 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Absorció | - |
dc.subject.classification | Nanotubs | - |
dc.subject.classification | Carboni | - |
dc.subject.classification | Dinàmica molecular | - |
dc.subject.classification | Química quàntica | - |
dc.subject.other | Absorption | - |
dc.subject.other | Nanotubes | - |
dc.subject.other | Carbon | - |
dc.subject.other | Molecular dynamics | - |
dc.subject.other | Quantum chemistry | - |
dc.title | Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamics | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 666519 | - |
dc.date.updated | 2017-01-18T16:13:05Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
dc.identifier.pmid | 27467122 | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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666519.pdf | 1.81 MB | Adobe PDF | View/Open |
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