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Adsorption and diffusion of argon confined in ordered and disordered microporous carbons |
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| Authors: | Joshua D. Moore Ying-Chun Liu Thomas J. Roussel Keith E. Gubbins |
| Affiliation: | a Institute for Computational Science & Engineering and Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, NC 27695, USA b Department of Chemistry, Zhejiang University, Hangzhou, 310027, PR China c Institut de Ciència de Materials, Consejo Superior de Investigaciones Científicas, Campus de la UAB, 08193, Bellaterra, Barcelona, Spain d U.S. Army Research Laboratory, Weapons and Materials Research Directorate, Aberdeen Proving Ground, MD 21005, USA |
| Abstract: | We use a combination of grand canonical Monte Carlo and microcanonical molecular dynamics simulations to study the adsorption and diffusion of argon at 77 K and 120 K confined in previously generated models of a disordered bituminous coal-based carbon, BPL, and an ordered carbon replica of Faujasite zeolite (C-FAU). Both materials exhibit a maximum in the diffusion coefficient as well as anomalous (sub-diffusive) behavior in the mean-squared displacements at short times at some relative pressures. In BPL, the anomalous diffusion occurs at low relative pressures, due to the trapping of argon atoms in small pores. In C-FAU, the anomalous diffusion occurs at high relative pressures, due to competitive diffusion of atoms traveling through windows and constrictions which interconnect the pores. All diffusion eventually tends to Fickian diffusion at longer times. |
| Keywords: | Adsorption Diffusion Activated carbon Carbon replica Faujasite |
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