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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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