Department of Mechanical Engineering, Osaka Prefecture University, 1-1 Gakuen-cho, Naka-ku, Sakai, Osaka 599-8531, Japan.
Phys Rev E. 2018 May;97(5-1):053109. doi: 10.1103/PhysRevE.97.053109.
Molecular dynamics simulations are carried out to investigate the geometry effects of diatomic molecules on liquid flows in carbon nanotubes (CNTs). Oxygen molecules are considered as the fluid inside armchair (n,n) (n=6-20) CNTs. The simulated fluid temperature and bulk pressure for the liquid state are T=133 K and ρ_{b}=1346kg/m^{3}, respectively. In the agglomerated molecular cluster, nanoconfinement-induced structural changes are observed. As the CNT diameter decreases, it is confirmed that the flow rate significantly increases with irregular trends (discontinuity points in the profiles). From the discussion of the structure of the agglomerated fluid molecules, it is found that those trends are not simply caused by the structural changes. The main factor to induce the irregularity is confirmed to be the interlayer molecular movement affected by the combination of the molecular geometry and the arrangement of the multilayered structure.
采用分子动力学模拟方法研究了双原子分子的几何形状对碳纳米管（CNT）中液体流动的影响。在扶手椅型（n，n）（n=6-20）CNT 中，将氧分子视为流体。模拟液体状态的模拟流体温度和体压分别为 T=133 K 和 ρ_{b}=1346kg/m^{3}。在凝聚的分子簇中，观察到纳米限域引起的结构变化。随着 CNT 直径的减小，发现流速显著增加，具有不规则趋势（轮廓中的不连续点）。通过对凝聚流体分子结构的讨论，发现这些趋势不仅仅是由结构变化引起的。证实导致不规则性的主要因素是受多层结构排列和分子几何形状组合影响的层间分子运动。
