碳纳米管中水分子的反常扩散研究

发布时间：2018-03-09 01:10

本文选题：分子动力学模拟　切入点：单壁碳纳米管　出处：《中北大学》2015年硕士论文　论文类型：学位论文

【摘要】：碳纳米管结构有独特的特征，导致它有奇异的力学、电学、磁学等性质可在海水净化、纳米电子器件、储存、场发射与平板显示、导电和电磁屏蔽等众多领域获得广泛应用。近年来科学家们对碳纳米管的研究也在不断的深入。本文主要通过分子动力学模拟方法研究分析了受限水分子在（6，，6）、（7，7）、（8，8）等不同孔径的单壁碳纳米管内的结构和扩散性质。主要研究内容如下：（1）本文通过扩散理论建立了一个基于分子簇的水分子在碳纳米管内的扩散模型。（2）在温度为300K时，水分子在（6，6）型管内形成水分子单链，在（7，7）型管内形成相互交错的水分子双链，在（8，8）型管内形成四边形堆叠结构。（3）用分子动力学模拟方法模拟了32个水分子组成的团簇在（8，8）型管内的扩散，通过计算得到分子簇的扩散系数为4.1×10-7m2/s，而体相水扩散系数为2.7×10-9m2/s，即水分子在（8，8）管内的扩散系数比体相水的扩散系数高出两个数量级。
[Abstract]:The structure of carbon nanotubes is characterized by unique mechanical, electrical, magnetic and other properties that can be used in seawater purification, nanoelectronics, storage, field emission, and flat panel display. Electric conduction and electromagnetic shielding have been widely used in many fields. In recent years, the research on carbon nanotubes has been further studied by scientists. In this paper, the molecular dynamics simulation method is used to study and analyze the confined water molecules. Structure and diffusion properties of single-walled carbon nanotubes with different pore sizes. The main contents of the study are as follows:. In this paper, a diffusion model of water molecules in carbon nanotubes based on molecular clusters is established by means of diffusion theory. When the temperature is 300K, the water molecules form a single chain of water molecules in a 6 ~ (6)) type tube, a double chain of water molecules in a tube of 7 ~ 7) type, and a quadrilateral stacking structure in a tube of No. 8 ~ (8) type. In this paper, the diffusion of 32 water molecules in the tubing is simulated by molecular dynamics simulation. The diffusion coefficient of molecular clusters is 4.1 脳 10 ~ (-7) m ~ (2 / s) and the diffusion coefficient of bulk water is 2.7 脳 10 ~ (-9) m ~ (2 / s), that is, the diffusion coefficient of water in the tube is two orders of magnitude higher than that of bulk water.
【学位授予单位】：中北大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：TB383.1;O613.71

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