Computer simulation of benzene-water mixture adsorption in graphitic slit pores

Nguyen, Phuong T. M., Do, D. D. and Nicholson, D. (2012) Computer simulation of benzene-water mixture adsorption in graphitic slit pores. The Journal of Physical Chemistry C, 116 26: 13954-13963. doi:10.1021/jp301729x

Author Nguyen, Phuong T. M.
Do, D. D.
Nicholson, D.
Title Computer simulation of benzene-water mixture adsorption in graphitic slit pores
Journal name The Journal of Physical Chemistry C   Check publisher's open access policy
ISSN 1932-7447
Publication date 2012-07
Sub-type Article (original research)
DOI 10.1021/jp301729x
Volume 116
Issue 26
Start page 13954
End page 13963
Total pages 10
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2013
Language eng
Abstract The adsorption of mixtures of benzene−water in graphitic slit pores has been studied using Monte Carlo simulation. It is shown that the adsorption of the mixture starts with the adsorption of benzene molecules on the graphite surface which then act as anchors for water molecules to adsorb. High loadings of water in a slit pore significantly affect the arrangement and orientation of benzene molecules. When the water density in the pore approaches its bulk liquid density, water molecules displace some benzene molecules from the surface, and the benzene sorption process switches from adsorption to an absorption mechanism. We have also studied the influence of the external vapor composition on the adsorption isotherms of benzene and water. It is observed that a high concentration of benzene in the vapor phase facilitates the adsorption of both benzene and water in such a manner that the condensation pressure of benzene and the onset pressure of water adsorption shift to lower values. At high pressures, the adsorption of water is dominant at the expense of benzene adsorption. This interesting finding calls for a review of the concept of graphite surface hydrophobicity when water is coadsorbed with hydrocarbons.
Keyword Thermal carbon-black
Activated carbon
Molecular simulation
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2013 Collection
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Citation counts: TR Web of Science Citation Count  Cited 3 times in Thomson Reuters Web of Science Article | Citations
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