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Acta Phys. -Chim. Sin.  2014, Vol. 30 Issue (11): 2000-2008    DOI: 10.3866/PKU.WHXB201408291
THEORETICAL AND COMPUTATIONAL CHEMISTRY     
Molecular Simulations of the Purification of Toxic Benzene Gas on Single-Walled Carbon Nanotubes
PENG Xuan
College of Information Science and Technology, Beijing University of Chemical Technology, Beijing 100029, P. R. China
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Abstract  

Grand canonical ensemble Monte Carlo (GCMC) simulations were performed to investigate the purification of benzene from air by single-walled carbon nanotubes (SWNTs). It was found that (20,20) SWNT with a large diameter is suitable to adsorb pure benzene. For the removal of benzene in air, the minimum and maximum selectivities were observed for the (12,12) SWNT at 4.0 MPa and the (18,18) SWNT at 0.1 MPa, respectively. To obtain deep insight into the unusual behavior, we analyzed the local density profiles, snapshots, and probability profiles of N2-O2-C6H6 mixtures. The results showed that the (18,18) SWNT was entirely occupied by benzene molecules, while, for the (12,12) SWNT, N2 andwere prone to appear in the interstices between tubes, instead of inside tubes, because of stronger adsorbate-adsorbent interactions. Additionally, we calculated the orientation order parameters of the adsorbates. The results suggested that benzene molecules prefer lying nearly flat on the pore surface, while N2 and O2 molecules orient parallel to the pore axis. Finally, the effects of temperature and concentration on the selectivity of benzene were investigated. We found that with increasing temperature the selectivity in large pores decreased more evidently than that in small pores. By contrast, the concentration plays a more important role in affecting the selectivity in small pores.



Key wordsGrand canonical ensemble Monte Carlo      Adsorption      Separation      Benzene      Air      Carbon nanotube     
Received: 04 June 2014      Published: 29 August 2014
MSC2000:  O647  
Fund:  

The project was supported by the Open Project of State Key Laboratory of Chemical Engineering, China (SKL-Che-12C01).

Corresponding Authors: PENG Xuan     E-mail: pengxuan@mail.buct.edu.cn,pengxuan@126.com
Cite this article:

PENG Xuan. Molecular Simulations of the Purification of Toxic Benzene Gas on Single-Walled Carbon Nanotubes. Acta Phys. -Chim. Sin., 2014, 30(11): 2000-2008.

URL:

http://www.whxb.pku.edu.cn/10.3866/PKU.WHXB201408291     OR     http://www.whxb.pku.edu.cn/Y2014/V30/I11/2000

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