扩散
碳纳米管
放松(心理学)
自相关
旋转扩散
分子动力学
爱因斯坦关系
指数函数
分子扩散
角速度
材料科学
菲克扩散定律
横截面
分子物理学
热力学
化学
物理
计算化学
经典力学
纳米技术
分子
量子力学
数学
数学分析
运营管理
公制(单位)
结构工程
工程类
心理学
社会心理学
统计
经济
作者
A. A. Belkin,V. Ya. Rudyak,S. L. Krasnolutskii
标识
DOI:10.1080/08927022.2022.2053119
摘要
The present paper is devoted to the study of diffusion of carbon nanotubes in water by molecular dynamics method. Two nanotube models were used, namely, 1D rigid rod and 3D (6, 6) armchair. The nanotube diameter was 0.818 nm, and their length ranged from 5.25 to 32.2 nm. Both translational and rotational diffusion coefficients were calculated. Besides, longitudinal and transverse diffusion was studied, and the corresponding diffusion coefficients were determined. The first of them was much larger than the second, and the difference reached two times. The average diffusion coefficients are relatively well described by the analytical dependences for rigid cylinders. The diffusion coefficients were calculated using Green–Kubo formula and Einstein relation. Relaxation of autocorrelation functions of nanotube velocity and angular velocity was systematically discussed for all cases. It is shown that this relaxation has two stages and the first stage is an exponential. The corresponding relaxation times were estimated.
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