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Molecular Dynamic Simulation of Escape of Hydrogen Atoms from (5, 5) Carbon Nanotubes

Published online by Cambridge University Press:  05 May 2011

C. S. Wang ,
J. S. Chen ,
Y. C. Wang ,
J. Lee  and
Y. P. Chyou
C. S. Wang*
Affiliation:
Department of Mechanical Engineering, National Taipei University of Technology, Taipei, Taiwan 10608, R.O.C.
J. S. Chen*
Affiliation:
Department of Mechanical Engineering, National Taipei University of Technology, Taipei, Taiwan 10608, R.O.C.
Y. C. Wang*
Affiliation:
Department of Mechanical Engineering, National Taipei University of Technology, Taipei, Taiwan 10608, R.O.C.
J. Lee*
Affiliation:
Department of Mechanical Engineering, National Taipei University of Technology, Taipei, Taiwan 10608, R.O.C.
Y. P. Chyou*
Affiliation:
Institute of Nuclear Energy Research Atomic Energy Council, Longtan, Taiwan 32546, R.O.C.
*
* Professor
** Graduate student
** Graduate student
** Graduate student
*** Researcher
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Abstract

In this article the mass and heat transfer between fluid molecule and carbon tube is studied via molecular dynamic simulation based on Lennard-Jones Potentia and Bernner-Tersoff Potential model. Some valve holes are formed by removing different numbers of molecules from flank of (5, 5) armchair carbon tube (the hole area = 17.3 ∼ 116.9Å2). The results indicate that only diffusion behavior is not able to describe the phenomena, otherwise the atom release rate and valve hole size are interdependent. Meanwhile the variation of potential energy barrier, work function, energy gap arose from different valve geometrical size are observed. These variations can influence the dynamic behavior such as flow rate and velocity by molecule penetration.

Keywords

Molecular dynamicNano-valvePotential energy barrier
Type
Articles
Information
Journal of Mechanics , Volume 24 , Issue 2 , June 2008 , pp. 173 - 177
Copyright
Copyright © The Society of Theoretical and Applied Mechanics, R.O.C. 2008

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References

1.Dresselhaus, M. S., Dresselhaus, G. and Eklund, P. C., Science of Fullerenes and Carbon Nanotubes, Academic Press, New York (1996).Google Scholar
2.Saito, R., Dresselhaus, G. and Dresselhaus, M. S., Physical Properties of Carbon Nanotubes, Imperial College Press, London (1998).Google Scholar
3.Maruyama, S., “A Molecular Dynamic Simulation of Heat Conduction of a Finite Length Single-Walled Carbon Nanotube,” Microscale Thermophysical Engineering, 7, p. 41 (2003).Google Scholar
4.Darkrim, F. L., Malbrunot, P. and Tartaglia, G. P., “Review of Hydrogen Storage by Adsorption in Carbon Nanotubes,” Int. J. Hydrogen Energy, 27, p. 193 (2002).Google Scholar
5.Patolsky, F., Zheng, G. and Lieber, C. M., “Nanowire-Based Biosensors,” Anal. Chem., 78, pp. 4260–4269 (2006).Google Scholar
6.Kalra, A., Garde, S. and Hummer, G., “Osmotic Water Transport through Carbon Nanotube Membranes,” PNAS, 100, pp. 10175–10180(2003).CrossRefGoogle Scholar
7.Sengupta, S., Eavarone, D., Capila, I., Zhao, G., Watson, N., Kiziltepe, T. and Sasisekharan, R. N., “Temporal Targeting of Tumour Cells and Neovasculature with a Nanoscale Delivery System,” Nature, 436, pp. 568–572 (2005).CrossRefGoogle Scholar
8.Cui, F. Z., Ma, J., Huo, D. Y. and Chen, Z. J., “Computer Simulation of Rare-Gas Atoms Injection into Single-Well Carbon Nanotube,” Phy. Letters A., 332, p. 17 (2004).Google Scholar
9.Wang, C. T., Leu, T. S. and Sun, J. M., “Unsteady Analysis of Microvalves With No Moving Parts,” Journal of Mechanics, 23, pp. 9–14 (2007).Google Scholar
10.Tu, J. K., Miau, J. J., Wang, Y. J. and Lee, G. B., “Studying Three-Dimensionality of Vortex Shedding behind a Circular Cylinder with MEMS Sensors,” Journal of Mechanics, 23, pp. 107–116 (2007).Google Scholar
11.Ma, Y., Xia, Y., Zhao, M., Ying, M., Liu, X. and Liu, P., “Collisions of Deuterium and Tritium Atoms with Single-Wall Carbon Nanotube: Adsorption, Encapsulation, and Healing,” Phy. Letters A., 288, p. 207 (2001).CrossRefGoogle Scholar
12.Farajian, A. A., Ohno, K., Esfarjani, K., Maruyama, Y. and Kawazoe, Y., “Ab Initio Study of Dopant Insertion into Carbon Nanotubes,” J. Chemical Physics, 111, p. 2164 (1999).CrossRefGoogle Scholar
13.Goldoni, A., Larciprete, R., Petaccia, L. and Lizzit, S., “Single-Wall Carbon Nanotube Interaction with Gases: Sample Contaminants and Environmental Monitoring,” J.Am. Chem. Soc., 125, pp. 11329–11333 (2003).Google Scholar
14.Piao, L., Li., Y. D., Chen, J. L., Chang, L. and Lin, Y. S., “Methane Decomposition to Carbon Nanotubes and Hydrogen on an Alumina Supported Nickel Aerogel Catalyst,” Catalysis Today, 74, pp. 145–155 (2002).Google Scholar
15.Brenner, D. W.“Empirical Potential for Hydrocarbons for Use in Simulating the Chemical Vapor Deposition for Diamond Films,” Phys. Rev., B,, 42, pp. 9458–9471 (1990).CrossRefGoogle Scholar
16.Maruyama, S. and Kimura, T., “A Molecular Dynamics Simulation of a Bubble Nucleation on Solid Surface,” Int. J. Heat and Technology, 18, pp. 69–74 (2000).Google Scholar