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Title: Adsorption of hydrogen molecules on carbon nanotubes using quantum chemistry and molecular dynamics
Author: Faginas-Lago, N.
Yeni, D.
Huarte Larrañaga, Fermín
Wang, Y.
Alcamí, M.
Martin, F.
Keywords: Absorció
Dinàmica molecular
Química quàntica
Molecular dynamics
Quantum chemistry
Issue Date: 28-Jul-2016
Publisher: American Chemical Society
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.
Note: Versió postprint del document publicat a:
It is part of: Journal of Physical Chemistry A, 2016, vol. 120, num. 32, p. 6451-6458
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ISSN: 1089-5639
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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