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A Molecular Simulation Study of Propane and Propylene Adsorption onto Single-Walled Carbon Nanotube Bundles

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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.
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Keywords: ADSORPTION; MOLECULAR SIMULATION; PROPANE; PROPYLENE; SINGLE-WALLED CARBON NANOTUBES

Document Type: Research Article

Publication date: 2010-04-01

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  • Journal for Nanoscience and Nanotechnology (JNN) is an international and multidisciplinary peer-reviewed journal with a wide-ranging coverage, consolidating research activities in all areas of nanoscience and nanotechnology into a single and unique reference source. JNN is the first cross-disciplinary journal to publish original full research articles, rapid communications of important new scientific and technological findings, timely state-of-the-art reviews with author's photo and short biography, and current research news encompassing the fundamental and applied research in all disciplines of science, engineering and medicine.
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