General Information
    • ISSN: 2010-0221
    • Frequency: Bimonthly
    • DOI: 10.18178/IJCEA
    • Editor-in-Chief: Prof. Dr. Shen-Ming Chen
    • Executive Editor: Mr. Ron C. Wu
    • Abstracting/ Indexing: Chemical Abstracts Services (CAS), Ulrich's Periodicals Directory, CABI, Electronic Journals Library, Google Scholar, ProQuest, and Crossref
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Prof. Dr. Shen-Ming Chen
National Taipei University of Technology, Taiwan

IJCEA 2010 Vol.1(1): 63-70 ISSN: 2010-0221
DOI: 10.7763/IJCEA.2010.V1.11

Molecular Dynamic Simulation of Multilayer Methane Adsorption on/in Open Ended Single-Walled Carbon Nanotubes

S.Shokri, R.Mohammadikhah, H. Abolghasemi, A. Mohebbi , H. Hashemipour, M. Ahmadi-Marvast, and Sh. Jafari Nejad
Abstract—In this paper, methane adsorption on open ended single-walled carbon nanotubes (o-SWCNT) is studied using molecular dynamics simulation. A site-site potential model of so-called Leonard-Jones is considered to evaluate all interactions. Monolayer/multilayer adsorption isotherms for methane inside/outside of an armchair (10, 10) o-SWCNT are obtained at different temperatures. The simulation data are compared with those of the classical adsorption models. Among the many isotherms tested for the monolayer data, we found that the hybrid isotherm model of the Langmuir and Sips with four parameters nicely fitted the simulation data. The isosteric heat of adsorption is measured as well. Capillary condensation for multilayer adsorption is detected on the mezzo pores at 70 and 170 K.

Index Terms—Adsorption, Surface coverage, Isosteric heat, Langmuir equation, Monolayer, Multilayer, Sips equation.

Research Institute of Petroleum Industry, Tehran, Iran
School of Chemical Engineering, Faculty of Engineering, the University of Tehran, Tehran, Iran
Chemical Engineering Department, Faculty of Engineering, Shahid Bahonar University of Kerman, Iran
Corresponding author. Tel.:+9848252503; fax:+982144739713(e-mail address:


Cite: S.Shokri, R.Mohammadikhah, H. Abolghasemi, A. Mohebbi, H. Hashemipour, M. Ahmadi-Marvast and Sh. Jafari Nejad, "Molecular Dynamic Simulation of Multilayer Methane Adsorption on/in Open Ended Single-Walled Carbon Nanotubes," Internatinal Journal of Chemical Engineering and Application vol. 1, no. 1, pp. 63-70, 2010.

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