Molecualr Dynamics Simulation on Argon Release Process in Different Diameter of SWNTs by Different System Temperature

• Main Authors: Yu-Jen Chen, 陳佑任
• Other Authors: Chin-Shu Wang
• Format: Others
• Language: zh-TW
• Published: 2006
• Online Access: http://ndltd.ncl.edu.tw/handle/3rb78c

碩士 === 國立臺北科技大學 === 製造科技研究所 === 94 === The release of argon molecules from several different diameter of open-end single-walled carbon nanotubes is studied with classical non-equilibrium molecules dynamics simulation. The forces in the simulation are determined using a Brenner potential for short-ranged interactions and a Lennard-Jones potential for long-range interactions. During the explosion zone, it was found that non-continue molecules flow, like the spray, out of nanotube as the diameter of SWNTs decreased；more probability to become droplet as the diameter of SWNTs increased. According to the analysis, it can be seen that the system temperature decide the existence of backflow phenomenon. We define the time scale is logt because fitting in previous study. The nanodroplet diameter ratio (Dd), nanodroplet diameter divided by SWNTs diameter, is the function of system temperature and diameter of SWNTs and determined as follows: Dd( T , Dc ) = -0.0038( T – 300 ) + ( Dc - 3.388×2 ) / Dc This equation can be applied to Dc≧27.73