Yasuoka Haruka, Takahama Ryo, Kaneda Masayuki, Suga Kazuhiko
Department of Mechanical Engineering, Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531 Japan.
Phys Rev E Stat Nonlin Soft Matter Phys. 2015 Dec;92(6):063001. doi: 10.1103/PhysRevE.92.063001. Epub 2015 Dec 2.
Liquid flow dynamics through the armchair (6,6)-(160,160) carbon nanotubes (CNTs) is elucidated by molecular dynamics simulations. The liquid is modeled by nonpolar argon atoms to understand the fundamental flow physics. The velocity profiles and slip lengths are discussed considering the radial distributions of the fluid density by the presently proposed finite difference-based velocity fitting method. It is found that as the CNT diameter D increases, the slip length and the flow rate enhancement show three-step transitional profiles in the region of D≤2.3 nm. The slip length and the flow rate stepwise increase at the first transition while they drop at the second and third transitions. The first transition corresponds to the structural change from the single-file chain to single-ring structures of the molecule cluster. The second and third transitions take place when the ring structure starts to develop another inner layer.
通过分子动力学模拟阐明了液体在扶手椅型(6,6)-(160,160)碳纳米管(CNT)中的流动动力学。用非极性氩原子对液体进行建模，以理解基本的流动物理过程。通过目前提出的基于有限差分的速度拟合方法，考虑流体密度的径向分布，讨论了速度分布和滑移长度。研究发现，随着碳纳米管直径D的增加，在D≤2.3 nm的区域内，滑移长度和流速增强呈现出三步过渡曲线。在第一次转变时，滑移长度和流速逐步增加，而在第二次和第三次转变时则下降。第一次转变对应于分子簇从单链结构到单环结构的结构变化。当环结构开始形成另一个内层时，发生第二次和第三次转变。
