Journal
APPLIED SURFACE SCIENCE
Volume 256, Issue 17, Pages 5131-5136Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.apsusc.2009.12.071
Keywords
Adsorption; Diffusion; Activated carbon; Carbon replica; Faujasite
Categories
Funding
- Div Of Chem, Bioeng, Env, & Transp Sys
- Directorate For Engineering [932656] Funding Source: National Science Foundation
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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. (C) 2009 Elsevier B.V. All rights reserved.
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