A Molecular Simulation Study of Propane and Propylene Adsorption onto Single-Walled Carbon Nanotube Bundles
Authors: Cruz, Fernando J. A. L.; Esteves, Isabel A. A. C.; Mota, José P. B.; Agnihotri, Sandeep; Müller, Erich A.
Source: Journal of Nanoscience and Nanotechnology, Volume 10, Number 4, April 2010 , pp. 2537-2546(10)
Publisher: American Scientific Publishers
Abstract:We have carried out configurational-bias Grand Canonical Monte Carlo simulations of propane and propylene adsorption onto homogeneous bundles of single-walled carbon nanotubes, at ambient temperature (T = 298.15 K) and over a pressure range of 0.1 bar ≤ p ≤ 10.4 bar. The distinct contributions from external sites (grooves and external surface) and endohedral volume (inter- and intra-tubular) are individually addressed for bundles with nanotube diameters (D) within the range 11.0 Å ≤ D ≤ 18.1 Å. The different contributions from the various adsorption sites are interpreted from a molecular perspective, which takes into account both the skeletal geometry of the bundle and individual tube diameter. The resulting microscopic picture is then related to a macroscopic measurable isotherm by modeling the nanotube bundles, as a function of a characteristic hydraulic diameter (Dh) over the range 100 Å ≤ Dh ≤ 310 Å. A previously unobserved anisotropic behavior of the adsorption isotherm for the peripheral surface of the bundles as a function of hydraulic diameter is reported.
Document Type: Research Article
Publication date: April 1, 2010
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