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Journal of Nanomaterials
Volume 2011 (2011), Article ID 853989, 7 pages
Research Article

Pore-Width-Dependent Preferential Interaction of sp2 Carbon Atoms in Cyclohexene with Graphitic Slit Pores by GCMC Simulation

1Graduate School of Science, Chiba University, 1-33 Yayoi, Inage, Chiba 263-8522, Japan
2Technology Development Devision, TOKYO GAS Co., Ltd., 2-7, Suehirocho 1, Tsurumiku, Yokohama 230-0045, Japan
3Research Center for Exotic NanoCarbon Project, Shinshu University, 4-17-1, Wakasato, Naganoshi 380-8553, Japan

Received 2 June 2010; Accepted 1 November 2010

Academic Editor: Sulin Zhang

Copyright © 2011 Natsuko Kojima et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


The adsorption of cyclohexene with two sp2 and four sp3 carbon atoms in graphitic slit pores was studied by performing grand canonical Monte Carlo simulation. The molecular arrangement of the cyclohexene on the graphitic carbon wall depends on the pore width. The distribution peak of the sp2 carbon is closer to the pore wall than that of the sp3 carbon except for the pore width of 0.7 nm, even though the Lennard-Jones size of the sp2 carbon is larger than that of the sp3 carbon. Thus, the difference in the interactions of the sp2 and sp3 carbon atoms of cyclohexene with the carbon pore walls is clearly observed in this study. The preferential interaction of sp2 carbon gives rise to a slight tilting of the cyclohexene molecule against the graphitic wall. This is suggestive of a π-π interaction between the sp2 carbon in the cyclohexene molecule and graphitic carbon.