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

被引：34

作者：

Cai, Q. ^{[1
]}

Buts, A. ^{[1
]}

Seaton, N. A. ^{[1
]}

Biggs, M. J. ^{[1
]}

机构：

[1] Univ Edinburgh, Inst Mat & Adv Proc, Edinburgh EH9 3JL, Midlothian, Scotland

来源：

CHEMICAL ENGINEERING SCIENCE | 2008年 / 63卷 / 13期

基金：

英国工程与自然科学研究理事会;

关键词：

adsorption; diffusion; nanoporous carbons; pore network model; molecular dynamics;

D O I：

10.1016/j.ces.2008.03.032

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

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. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：3319 / 3327

页数：9

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