Affinity and packing of benzene, toluene, and p-Xylene adsorption on a graphitic surface and in pores

Klomkliang, N., Do, DD and Nicholson, D. (2012) Affinity and packing of benzene, toluene, and p-Xylene adsorption on a graphitic surface and in pores. Industrial and Engineering Chemistry Research, 51 14: 5320-5329.


Author Klomkliang, N.
Do, DD
Nicholson, D.
Title Affinity and packing of benzene, toluene, and p-Xylene adsorption on a graphitic surface and in pores
Journal name Industrial and Engineering Chemistry Research   Check publisher's open access policy
ISSN 0888-5885
1520-5045
Publication date 2012-04
Sub-type Article (original research)
DOI 10.1021/ie300121p
Volume 51
Issue 14
Start page 5320
End page 5329
Total pages 10
Place of publication Washington, DC, United States
Publisher American Chemical Society
Collection year 2013
Language eng
Abstract A grand canonical Monte Carlo simulation has been carried out at ambient temperature to investigate the adsorption of benzene, toluene, and p-xylene (BTX) on a graphite surface and in a graphitic slit and cylindrical pores. Particular emphasis has been paid to the effects of the confined space on the affinity and packing density. Simulation results for adsorption on a graphite surface were tested against the experimental data to validate the potential models used in the description of adsorption. Our extensive simulation has shown that on an open graphite surface, where there is no restriction in the packing, p-xylene has the highest affinity and adsorbed amount at a given reduced pressure and benzene has the lowest values, due to the additional interaction of the methyl groups with the surface. In a confined space, the order of the affinity remains the same, but the packing (hence the amount adsorbed per unit physical pore volume) is affected by the geometry of the space. It was found that benzene has the highest packing density, whether it is expressed in terms of moles or mass
Keyword Molecular-Dynamics Simulation
Thermal Carbon-Black
Activated Carbon
Computer-Simulations
Aromatic-Compounds
Hexagonal Pores
Phase-Behavior
Vapors
Equilibria
Quadrupole
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Publication Date (Web): March 19, 2012.

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Chemical Engineering Publications
Official 2013 Collection
 
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