To the pore and through the pore: Thermodynamics and kinetics of helium in exotic cubic carbon polymorphs

Piotr Kowalczyk; Julong He; Meng Hu; Piotr A. Gauden; Sylwester Furmaniak; Artur P. Terzyk

doi:10.1039/c3cp52708e

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To the pore and through the pore: Thermodynamics and kinetics of helium in exotic cubic carbon polymorphs

Journal article

Peer reviewed

To the pore and through the pore: Thermodynamics and kinetics of helium in exotic cubic carbon polymorphs

Piotr Kowalczyk, Julong He, Meng Hu, Piotr A. Gauden, Sylwester Furmaniak and Artur P. Terzyk

Physical Chemistry Chemical Physics : PCCP, Vol.15(40), pp.17366-17373

2013

DOI: https://doi.org/10.1039/c3cp52708e

PMID: 24022382

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Abstract

Applying pore size analysis, Monte Carlo simulations, and transition state theory, we study the molecular sieving properties of recently discovered crystalline exotic cubic carbon allotropes (Hu et al., J. Phys. Chem. C, 2012, 116, 24233-24238) at 298 K and infinite dilution. The fcc-C-10 cubic carbon crystal shows unusual molecular sieving characteristics. The carbon cavities of the fcc-C-10 cubic carbon polymorph (with an effective size of B3.5-4 angstrom) are kinetically closed to common gaseous contaminants of He fluid (including: Ne, Ar, H-2, and CO). Because the sizes of nanowindows connecting carbon cavities are comparable with the effective size of a He atom (similar to 2.556 angstrom), we predict a significant resistance to self-diffusion of the He in the fcc-C10 crystal. Computed self-diffusion coefficients similar to 1.3 x 10(-6)1.3 x 10(-7) cm(2) s(-1) for He inside fcc-C10 fall in the range characteristic of molecular diffusion in zeolites. Infrequent "jum ps'' of He atoms between neighboring carbon cavities and kinetic rejection of other gaseous particles indicate potential application of the fcc-C10 carbon polymorph for kinetic molecular sieving of He near ambient temperatures. The theoretical results presented here are useful for correct interpretation of the pore volumes of carbon molecular sieves measured from helium porosimetry.

Details

Title: To the pore and through the pore: Thermodynamics and kinetics of helium in exotic cubic carbon polymorphs
Authors/Creators: Piotr Kowalczyk - Curtin University
Julong He - Yanshan University
Meng Hu - Yanshan University
Piotr A. Gauden - Materials Research Group (United States)
Sylwester Furmaniak - Materials Research Group (United States)
Artur P. Terzyk - Materials Research Group (United States)
Publication Details: Physical Chemistry Chemical Physics : PCCP, Vol.15(40), pp.17366-17373
Publisher: Royal Society of Chemistry
Number of pages: 8
Grant note: CRF10084 / Office of Research & Development, Curtin University of Technology
Identifiers: 991005560368607891
Murdoch Affiliation: Centre for Water, Energy and Waste
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; Physics, Atomic, Molecular & Chemical
ESI research areas: Chemistry