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Type: Journal article
Title: A pore network model for diffusion in nanoporous carbons: Validation by molecular dynamics simulation
Author: Cai, Q.
Buts, A.
Seaton, N.
Biggs, M.
Citation: Chemical Engineering Science, 2008; 63(13):3319-3327
Publisher: Pergamon-Elsevier Science Ltd
Issue Date: 2008
ISSN: 0009-2509
Statement of
Q. Cai, A. Buts, N.A. Seaton and M.J. Biggs
Abstract: A hybrid molecular dynamics simulation/pore network model (MD/PNM) approach is developed for predicting diffusion in nanoporous carbons. This approach is computationally fast, and related to the structure of the real material. The PNM takes into account both the geometrical (a distribution of pore sizes) and topological (the pore network connectivity) characteristics of nanoporous carbons, which are obtained by analysing adsorption data. The effective diffusion coefficient is calculated by taking the transport diffusion coefficients in single slit-shaped model pores from MD simulation and then computing the effective value over the PNM. The reliability of this approach is evaluated by comparing the results of the PNM analysis with a more rigorous, but much slower, simulation applied to a realistic model material, the virtual porous carbon (VPC). We obtain good agreement between the diffusion coefficients for the PNM and the VPC, indicating the reliability of the hybrid MD/PNM method and it can be used in industry for materials design
Keywords: Adsorption; Diffusion; Nanoporous carbons; Pore network model; Molecular dynamics
Description: Copyright © 2008 Elsevier Ltd
RMID: 0020092697
DOI: 10.1016/j.ces.2008.03.032
Appears in Collections:Chemical Engineering publications
Environment Institute publications

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