Journal article
Quantum fluctuations increase the self-diffusive motion of para-hydrogen in narrow carbon nanotubes
Physical Chemistry Chemical Physics : PCCP, Vol.13(20), pp.9824-9830
2011
PMID: 21503294
Abstract
Quantum fluctuations significantly increase the self-diffusive motion of para-hydrogen adsorbed in narrow carbon nanotubes at 30 K comparing to its classical counterpart. Rigorous Feynman's path integral calculations reveal that self-diffusive motion of para-hydrogen in a narrow (6,6) carbon nanotube at 30 K and pore densities below similar to 29 mmol cm(-3) is one order of magnitude faster than the classical counterpart. We find that the zero-point energy and tunneling significantly smoothed out the free energy landscape of para-hydrogen molecules adsorbed in a narrow (6,6) carbon nanotube. This promotes a delocalization of the confined para-hydrogen at 30 K (i.e., population of unclassical paths due to quantum effects). Contrary the self-diffusive motion of classical para-hydrogen molecules in a narrow (6,6) carbon nanotube at 30 K is very slow. This is because classical para-hydrogen molecules undergo highly correlated movement when their collision diameter approached the carbon nanotube size (i.e., anomalous diffusion in quasi-one dimensional pores). On the basis of current results we predict that narrow single-walled carbon nanotubes are promising nanoporous molecular sieves being able to separate para-hydrogen molecules from mixtures of classical particles at cryogenic temperatures.
Details
- Title
- Quantum fluctuations increase the self-diffusive motion of para-hydrogen in narrow carbon nanotubes
- Authors/Creators
- Piotr Kowalczyk - Curtin UniversityPiotr A. Gauden - Materials Research Group (United States)Artur P. Terzyk - Materials Research Group (United States)Sylwester Furmaniak - Materials Research Group (United States)
- Publication Details
- Physical Chemistry Chemical Physics : PCCP, Vol.13(20), pp.9824-9830
- Publisher
- Royal Society of Chemistry
- Number of pages
- 7
- Grant note
- CRF10084 / Office of Research & Development, Curtin University of Technology Foundation for Polish Science
- Identifiers
- 991005560364407891
- Copyright
- © the Owner Societies 2011
- Murdoch Affiliation
- Centre for Water, Energy and Waste
- Language
- English
- Resource Type
- Journal article
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