Nuclear quantum effects in the layering and diffusion of hydrogen isotopes in carbon nanotubes

P. Kowalczyk; A.P. Terzyk; P.A. Gauden; S. Furmaniak; K. Kaneko; T.F. Miller

doi:10.1021/acs.jpclett.5b01545

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Nuclear quantum effects in the layering and diffusion of hydrogen isotopes in carbon nanotubes

Journal article

Peer reviewed

Nuclear quantum effects in the layering and diffusion of hydrogen isotopes in carbon nanotubes

P. Kowalczyk, A.P. Terzyk, P.A. Gauden, S. Furmaniak, K. Kaneko and T.F. Miller

The Journal of Physical Chemistry Letters, Vol.6(17), pp.3367-3372

2015

DOI: https://doi.org/10.1021/acs.jpclett.5b01545

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Abstract

Although recent experimental studies have demonstrated that H2 and D2 molecules wet the inner surface of supergrowth carbon nanotubes at low temperatures, characterization of the structural and dynamical properties in this regime is challenging. This Letter presents a theoretical study of self-diffusion in pure and binary H2, D2, and T2 contact monolayer films formed on the inner surface of a carbon nanotube. Our results show that monolayer formation and self-diffusion both in pure hydrogen isotopes and in H2/T2 and H2/D2 isotope mixtures is impacted by nuclear quantum effects, suggesting potential applications of carbon nanotubes for the separation of hydrogen isotopes.

Details

Title: Nuclear quantum effects in the layering and diffusion of hydrogen isotopes in carbon nanotubes
Authors/Creators: P. Kowalczyk (Author/Creator) - Murdoch University
A.P. Terzyk (Author/Creator) - Nicolaus Copernicus University
P.A. Gauden (Author/Creator) - Nicolaus Copernicus University
S. Furmaniak (Author/Creator) - Nicolaus Copernicus University
K. Kaneko (Author/Creator) - Shinshu University
T.F. Miller (Author/Creator) - California Institute of Technology
Publication Details: The Journal of Physical Chemistry Letters, Vol.6(17), pp.3367-3372
Publisher: American Chemical Society
Identifiers: 991005544719307891
Murdoch Affiliation: School of Engineering and Information Technology
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration; International collaboration
Citation topics: 2 Chemistry; 2.22 Inorganic & Nuclear Chemistry; 2.22.336 Metal-Organic Frameworks
Web Of Science research areas: Chemistry, Physical; Materials Science, Multidisciplinary; Nanoscience & Nanotechnology; Physics, Atomic, Molecular & Chemical
ESI research areas: Chemistry