Effects of adsorbent deformation on the adsorption of gases in slitlike graphitic pores: A computer simulation study

Do, D.D., Nicholson, D. and Do, H.D. (2008) Effects of adsorbent deformation on the adsorption of gases in slitlike graphitic pores: A computer simulation study. JOURNAL OF PHYSICAL CHEMISTRY C, 112 36: 14075-14089. doi:10.1021/jp8032269


Author Do, D.D.
Nicholson, D.
Do, H.D.
Title Effects of adsorbent deformation on the adsorption of gases in slitlike graphitic pores: A computer simulation study
Journal name JOURNAL OF PHYSICAL CHEMISTRY C   Check publisher's open access policy
ISSN 1932-7447
Publication date 2008-01-01
Year available 2008
Sub-type Article (original research)
DOI 10.1021/jp8032269
Open Access Status
Volume 112
Issue 36
Start page 14075
End page 14089
Total pages 15
Editor Schatz, G.C.
Place of publication United States of America
Publisher American Chemical Society
Language eng
Subject C1
960202 Atmospheric Processes and Dynamics
0904 Chemical Engineering
Abstract We present GCMC simulations of adsorption of argon in slitlike pores that can swell or shrink with adsorbate loading due to movement of the graphene layers. It is found that the shrinking or swelling depends on loading, pore size, and temperature. The complex functional dependence is illustrated by adsorption in slit pores of various sizes at a number of temperatures. For pores where the adsorbate layers are not commensurate with pore width, for example when the pore width is 8A, shrinkage is observed under subcritical conditions, while shrinkage followed by swelling occurs under supercritical conditions under extremely high external pressure. However for commensurate pores that can accommodate an integer number of layers under normal conditions, for example when the pore width is 10A, we observe only modest swelling at high pressures. For both sub- and supercritical conditions the dependence on loading is quite complex. When these results are compared with the equivalent rigid pores, we find that the difference in adsorption capacity, molar enthalpy of the adsorbed phase, and solvation pressure is significant only at high pressures under supercritical conditions. Under normal adsorption conditions, a rigid pore model should be a good approximation to the deformable model investigated here.
Keyword Chemistry, Physical
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Chemistry
Science & Technology - Other Topics
Materials Science
CHEMISTRY, PHYSICAL
MATERIALS SCIENCE, MULTIDISCIPLINARY
NANOSCIENCE & NANOTECHNOLOGY
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collection: 2009 Higher Education Research Data Collection
 
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Created: Tue, 31 Mar 2009, 02:13:24 EST by Katherine Montagu on behalf of School of Chemical Engineering