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研究水分子进入碳纳米管(CNT)时的物理特性.采用连续模型连同Lennard-Jones势函数,得到单壁面碳纳米管(SWCNT)与单个水分子之间的van der Waals力.水分子选择3种方位进入纳米管,其中水分子质心位于纳米管轴线上.对不同的纳米管半径和水分子进入方位,广泛地研究了相互作用力、能量和速度的分布.用分子动力学(MD)模拟得到的结果,来验证上述得到的相互作用力和能量分布.导出水分子进入纳米管时的可吸入半径,并详细地给出了有利于水分子进入纳米管半径的界限.计算单个水分子进入纳米管的速度,为不同进入方位的水分子,给出最大的入口速度和最大的管内速度.
The physical properties of water molecules entering carbon nanotubes (CNTs) were studied.The van der Waals force between single-walled carbon nanotubes (SWCNTs) and single water molecules was obtained by using continuous model with Lennard-Jones potential function.Water molecule selection 3 The molecular orientation centers on the nanotube axis, and the distributions of interaction forces, energies and velocities are studied extensively for different nanotube radii and orientation of water molecules. Molecular dynamics (MD) simulation The results show that the interaction between the water molecules and the energy distribution can be validated.The derivatization radius of the water molecules entering the nanotubes is deduced and the bounds of the radius of the water molecules entering the nanotubes are given in detail. The speed of nanotubes, for different water molecules entering the azimuth, gives the maximum inlet velocity and maximum velocity inside the tube.