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A pore network model for diffusion in nanoporous carbons: Validation by molecular dynamics simulation

Cai, Q, Buts, A, Seaton, NA and Biggs, MJ (2008) A pore network model for diffusion in nanoporous carbons: Validation by molecular dynamics simulation Chemical Engineering Science, 63 (13). pp. 3319-3327.

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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. © 2008 Elsevier Ltd. All rights reserved.

Item Type: Article
Divisions : Faculty of Engineering and Physical Sciences > Chemical and Process Engineering
Authors :
NameEmailORCID
Cai, QUNSPECIFIEDUNSPECIFIED
Buts, AUNSPECIFIEDUNSPECIFIED
Seaton, NAUNSPECIFIEDUNSPECIFIED
Biggs, MJUNSPECIFIEDUNSPECIFIED
Date : July 2008
Identification Number : 10.1016/j.ces.2008.03.032
Depositing User : Symplectic Elements
Date Deposited : 28 Mar 2017 13:23
Last Modified : 31 Oct 2017 16:20
URI: http://epubs.surrey.ac.uk/id/eprint/803937

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