以分子動力學模擬不同管徑的奈米碳管於不同系統溫度下奈米液滴的製備

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

陳佑任(Yu-Jen Chen)

指導教授 ： 王金樹 ； 林水泉

國立臺北科技大學/機電學院/製造科技研究所/碩士(2006年)

摘要

無資料

關鍵字

分子動力模擬 ； 單壁奈米碳管 ； 奈米液滴

並列摘要

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

並列關鍵字

Molecular Dynamic Simulation ； Single-Walled Carbon Nanotubes

參考文獻

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