Accessibility of simple gases in disordered carbons: Theory and simulation

Nguyen, T. X. and Bhatia, S. K. (2009) Accessibility of simple gases in disordered carbons: Theory and simulation. Asia-Pacific Journal of Chemical Engineering, 4 5: 557-562. doi:10.1002/apj.282

Author Nguyen, T. X.
Bhatia, S. K.
Title Accessibility of simple gases in disordered carbons: Theory and simulation
Journal name Asia-Pacific Journal of Chemical Engineering   Check publisher's open access policy
ISSN 1932-2143
Publication date 2009-09
Year available 2009
Sub-type Article (original research)
DOI 10.1002/apj.282
Volume 4
Issue 5
Start page 557
End page 562
Total pages 6
Editor H. M. Yao
M. O. Tade
Place of publication UK
Publisher John Wiley & Sons Ltd
Collection year 2010
Language eng
Subject C1
090499 Chemical Engineering not elsewhere classified
970109 Expanding Knowledge in Engineering
Abstract We present a review of our recent studies oil the accessibility of simple gases (Ar, N-2, CH4 and CO2) in disordered microporous carbons using transition state theory (TST) and molecular simulation techniques. A realistic carbon model rather than the slit-pore approximation is utilised, providing more accurate understanding, of complex adsorption equilibrium and dynamics behaviour at the molecular level in porous carbons, especially kinetic restriction of adsorbate molecules through highly constricted pore mouths of coals and molecular sieve carbons (MSC). This kinetic restriction leads to a molecular sieving effect which plays a vital role in gas separation using the MSCs. In particular, the realistic carbon model of a saccharose char used in a recent study was obtained by hybrid reverse Monte Carlo simulation. The time of adsorption or desorption of the single gas molecule between two neighbouring pores through a highly constricted window of the realistic saccharose char model was determined using TST. Finally, the validation of TST calculated results of adsorption and desorption times against experimental measurements as well as molecular dynamics Simulation is also presented in this article. (C) 2009 Curtin University of Technology and John Wiley & Sons, Ltd.
Keyword accessibility
disordered carbons
pore size
reverse Monte Carlo simulation
transition state theory
High-pressure adsorption
Pore-size distribution
Q-Index Code C1
Q-Index Status Confirmed Code

Document type: Journal Article
Sub-type: Article (original research)
Collections: 2010 Higher Education Research Data Collection
School of Chemical Engineering Publications
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Citation counts: TR Web of Science Citation Count  Cited 6 times in Thomson Reuters Web of Science Article | Citations
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Created: Sun, 22 Nov 2009, 00:08:52 EST