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

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dc.contributor.authorCai, Q.
dc.contributor.authorButs, A.
dc.contributor.authorSeaton, N.
dc.contributor.authorBiggs, M.
dc.date.issued2008
dc.descriptionCopyright © 2008 Elsevier Ltd
dc.description.abstractA 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
dc.description.statementofresponsibilityQ. Cai, A. Buts, N.A. Seaton and M.J. Biggs
dc.identifier.citationChemical Engineering Science, 2008; 63(13):3319-3327
dc.identifier.doi10.1016/j.ces.2008.03.032
dc.identifier.issn0009-2509
dc.identifier.urihttp://hdl.handle.net/2440/55395
dc.language.isoen
dc.publisherPergamon-Elsevier Science Ltd
dc.source.urihttps://doi.org/10.1016/j.ces.2008.03.032
dc.subjectAdsorption
dc.subjectDiffusion
dc.subjectNanoporous carbons
dc.subjectPore network model
dc.subjectMolecular dynamics
dc.titleA pore network model for diffusion in nanoporous carbons: Validation by molecular dynamics simulation
dc.typeJournal article
pubs.publication-statusPublished

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