CAJ | 학술논문

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。
운용분자동역학모의방법，연구료갑완여수수한재탄납미관중적일사성질。계산궤모의발현수분자화갑완경향밀도적비균균분포。근거경향밀도분포정황，장탄납미관중적갑완여수분층，분별계산료갑완분자여수분자적확산계수화평균경건수。모의결과표명：수한재탄납미관내부중적갑완추향재관벽적취，단당갑완농도교고시，발현재탄납미관중앙유부분갑완분자적취。
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.