运用分子动力学模拟方法，研究了甲烷与水受限在碳纳米管中的一些性质。计算机模拟发现水分子和甲烷径向密度的非均匀分布。根据径向密度分布情况，将碳纳米管中的甲烷与水分层，分别计算了甲烷分子与水分子的扩散系数和平均氢键数。模拟结果表明：受限在碳纳米管内部中的甲烷趋向在管壁积聚，但当甲烷浓度较高时，发现在碳纳米管中央有部分甲烷分子积聚。%By using molecular dynamics simulation,it was investigated the behavior of water and methane con-fined inside the carbon nanotube. It was found that the radial density distribution of water and methane was not uniform. According to the radial density distribution of water and methane in the carbon nanotube,they were divided into four shells,based on which,the coefficient of diffusion and the average number of hydrogen bonds between water molecules were calculated. The simulation results indicated that the methane molecules confined in the carbon nanotube tended to gather in the wall of the nanotube. However,if the density of methane in-creasesd,some clusters of methane molecule were found in the center of the nanotube.
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