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本文使用分子动力学模拟方法,研究了单根碳纳米管在线性剪切流场中的定向行为,选用Lennard-Jones势能函数描述的氩作为流体介质。发现碳纳米管偏向沿与流动方向呈一个微小夹角的方向取向,可以由此定义三种随时间变化的定向行为,分别定义为“完全定向”(碳纳米管在一个取向附近微小摆动)、“间断定向”(碳纳米管在完全定向中的摆动会不时被360°转动打断)以及“无法定向”(碳纳米管的运动以360°转动为主).研究发现,碳纳米管的定向行为取决于流体剪切率、密度、温度和碳纳米管管长、管径等因素。
In this paper, molecular dynamics simulations were used to study the directional behavior of a single carbon nanotube in a linear shear flow field. Argon was used as the fluid medium for the potential energy function described by Lennard-Jones. It was found that carbon nanotubes were oriented in a direction at a slight angle to the direction of flow, thus defining three directional behaviors that change over time, defined as “perfectly oriented ” (the nanotubes swing slightly around one orientation ), “Intermittent orientation” (carbon nanotubes swing in 360 ° rotation from time to time will be interrupted from time to time), and “unable to orient” (the movement of carbon nanotubes will be dominated by 360 ° rotation). , The directional behavior of CNTs depends on factors such as fluid shear rate, density, temperature and carbon nanotube length and pipe diameter.