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首页> 外文期刊>Science and Technology of Advanced Materials >Molecular dynamics study of Ar flow and He flow inside carbon nanotube junction as a molecular nozzle and diffuser
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Molecular dynamics study of Ar flow and He flow inside carbon nanotube junction as a molecular nozzle and diffuser

机译：作为分子喷嘴和扩散器的碳纳米管结内Ar流动和He流动的分子动力学研究

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摘要

A carbon nanotube junction consists of two connected nanotubes with different diameters. It has been extensively investigated as a molecular electronic device since carbon nanotubes can be metallic and semiconductive, depending on their structure. However, a carbon nanotube junction can also be viewed as a nanoscale nozzle andv diffuser. Here, we focus on the nanotube junction from the perspective of an intersection between machine, material and device. We have conducted a molecular dynamics simulation of the molecular flow inside a modeled (12,12)-(8,8) nanotube junction. A strong gravitational field and a periodic boundary condition are applied in the flow direction. We investigated dense-Ar flows and dense-He flows while controlling the temperature of the nanotube junction. The results show that Ar atoms tend to be near to the wall and the density of the Ar is higher in the wide (12,12) nanotube than in the narrow (8,8) nanotube, while it is lower in the wide tube when no flow occurs. The streaming velocities of both the Ar and the He are higher in the narrow nanotube than in the wide nanotube, but the velocity of the Ar is higher than the velocity of the He and the temperature of the flowing Ar is higher than the temperature of the He when the same magnitude of gravitational field is applied.
机译：碳纳米管结由两个直径不同的连接纳米管组成。由于碳纳米管根据其结构可以是金属的和半导体的，因此已经作为分子电子器件进行了广泛的研究。但是，碳纳米管结也可以看作是纳米级的喷嘴和扩散器。在这里，我们从机器，材料和设备之间的交叉点着眼于纳米管结。我们已经对模型化的（12,12）-（8,8）纳米管结内部的分子流动进行了分子动力学模拟。在流动方向上施加强重力场和周期性边界条件。我们在控制纳米管结温度的同时研究了致密Ar流动和致密He流动。结果表明，Ar原子趋于靠近壁，宽（12,12）纳米管中的Ar密度高于窄（8,8）纳米管中的Ar密度，而宽管中Ar的密度较低没有流动发生。窄纳米管中的Ar和He的流动速度都比宽纳米管中的高，但是Ar的速度高于He的速度，流动的Ar的温度高于He的温度。当施加相同大小的引力场时。

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