Nuclear Quantum Effects in the Layering and Diffusion of Hydrogen Isotopes in Carbon Nanotubes
Abstract
Although recent experimental studies have demonstrated that H_2 and D_2 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 H_2, D_2, and T_2 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 H_2/T_2 and H_2/D_2 isotope mixtures is impacted by nuclear quantum effects, suggesting potential applications of carbon nanotubes for the separation of hydrogen isotopes.
Additional Information
© 2015 American Chemical Society. Received: July 20, 2015; Accepted: August 7, 2015; Published: August 7, 2015. P.K. acknowledges support by the Office of Research & Development, Murdoch University. P.K., A.P.T., P.A.G., and S.F. acknowledge the use of the computer cluster at Poznań Supercomputing and Networking Centre (Poznań, Poland) as well as the Information and Communication Technology Centre of the Nicolaus Copernicus University (Toruń, Poland). This work was supported by resources provided by the Pawsey Supercomputing Centre with funding from the Australian Government and the Government of Western Australia. T.F.M. acknowledges supported by the National Science Foundation CAREER Award under Grant No. CHE-1057112. The authors declare no competing financial interest.Attached Files
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Additional details
- Eprint ID
- 60694
- DOI
- 10.1021/acs.jpclett.5b01545
- Resolver ID
- CaltechAUTHORS:20151001-125508842
- Australian Government
- Government of Western Australia
- CHE-1057112
- NSF
- Created
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2015-10-01Created from EPrint's datestamp field
- Updated
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2021-11-10Created from EPrint's last_modified field