PHYSICAL ADSORPTION BETWEEN MONO AND DIATOMIC GASES INSIDE OF CARBON NANOTUBE WITH RESPECT TO POTENTIAL ENERGY

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ESFANDIARI B.; MONAJJEMI M.

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Paper Information

Journal: JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY Year:2013 | Volume:10 | Issue:1 Page(s): 31-42

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Title

PHYSICAL ADSORPTION BETWEEN MONO AND DIATOMIC GASES INSIDE OF CARBON NANOTUBE WITH RESPECT TO POTENTIAL ENERGY

Author(s)

ESFANDIARI B. | MONAJJEMI M. | Issue Writer Certificate

Keywords

SINGLE WALLED-CARBON NANOTUBEQ2

PHYSICAL ADSORPTIONQ2

MONTE CARLO SIMULATIONQ1

HYDROGENQ2

HELIUMQ2

Abstract

In this paper we have down three theoretical study by using MONTE CARLO SIMULATION and Mm+, AMBER and OPLS force field. The calculations were carried out using Hyper Chem professional, release 7.01 package of program. first we have studied the interaction of H2 molecule and He atom with single-walled carbon nanotube at different temperature. For doing this study we placed H2 and He in the center and outside the nanotube, permitting them to close the nearest carbon atom from nanotube. Then we plotted the potential energy versus distance of interaction, and at minimum point of energy we calculated potential energy for PHYSICAL ADSORPTION process. Second we placed tow H2 molecules and tow He atoms at tow ends of nanotube separately, permitting them to close each other step by step then we calculated Ekin, Epot and Etot for H2---H2 and He---He interaction at different temperature. In another activity we added 2 to 100 H2 molecules and 2 to 100 He atoms across the nanotube and after each time increased the number of H2 and He we have estimated the potential energy, then we plotted the potential energy versus the number of H2 molecules and He atoms so that the shape of potential curve will be determined.

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APA: Copy

ESFANDIARI, B., & MONAJJEMI, M.. (2013). PHYSICAL ADSORPTION BETWEEN MONO AND DIATOMIC GASES INSIDE OF CARBON NANOTUBE WITH RESPECT TO POTENTIAL ENERGY. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, 10(1), 31-42. SID. https://sid.ir/paper/207702/en

Vancouver: Copy

ESFANDIARI B., MONAJJEMI M.. PHYSICAL ADSORPTION BETWEEN MONO AND DIATOMIC GASES INSIDE OF CARBON NANOTUBE WITH RESPECT TO POTENTIAL ENERGY. JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY[Internet]. 2013;10(1):31-42. Available from: https://sid.ir/paper/207702/en

IEEE: Copy

B. ESFANDIARI, and M. MONAJJEMI, “PHYSICAL ADSORPTION BETWEEN MONO AND DIATOMIC GASES INSIDE OF CARBON NANOTUBE WITH RESPECT TO POTENTIAL ENERGY,” JOURNAL OF PHYSICAL AND THEORETICAL CHEMISTRY, vol. 10, no. 1, pp. 31–42, 2013, [Online]. Available: https://sid.ir/paper/207702/en

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