Silicon carbide nanotubes (SiCNTs) are new materials with excellent properties, such as high thermal stability and mechanical strength, which are much improved over those of their carboneous counterparts, namely, carbon nanotubes (CNTs). Gas separation processes at high temperatures and pressures may be improved by developing mixed-matrix membranes that contain SiCNTs. Such nanotubes are also of interest in other important processes, such as hydrogen production and its storage, as well as separation by supercritical adsorption. The structural parameters of the nanotubes, i.e., their diameter, curvature, and chirality, as well as the interaction strength between the gases and the nanotubes’ walls, play a fundamental role in efficient use of the SiCNTs in such processes. We employ molecular dynamics simulations in order to examine the adsorption and diffusion of , , , , and in the SiCNTs, as a function of the pressure and the type of the nanotubes, namely, the zigzag, armchair, and chiral tubes. The simulations indicate the strong effect of the nanotubes’ chirality and curvature on the pressure dependence of the adsorption isotherms and the self-diffusivities. Detailed comparison is made between the results and those for the CNTs. In particular, we find that the adsorption capacity of the SiCNTs for hydrogen is higher than the CNTs’ under the conditions that we have studied.
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7 January 2010
Research Article|
January 06 2010
Molecular dynamics simulations of adsorption and diffusion of gases in silicon-carbide nanotubes
Kourosh Malek;
Kourosh Malek
1Institute for Fuel Cell Innovation,
National Research Council of Canada
, 4250 Wesbrook Mall, Vancouver, British Columbia V6T 1W5, Canada
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Muhammad Sahimi
Muhammad Sahimi
a)
2Mork Family Department of Chemical Engineering and Materials Science,
University of Southern California
, Los Angeles, California 90089-1211, USA
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a)
Author to whom correspondence should be addressed. Electronic mail: moe@iran.usc.edu.
J. Chem. Phys. 132, 014310 (2010)
Article history
Received:
July 03 2009
Accepted:
December 08 2009
Citation
Kourosh Malek, Muhammad Sahimi; Molecular dynamics simulations of adsorption and diffusion of gases in silicon-carbide nanotubes. J. Chem. Phys. 7 January 2010; 132 (1): 014310. https://doi.org/10.1063/1.3284542
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