正二十六烷烃填充碳纳米管复合体系的结构及其扩散的分子动力学模拟研究
发布时间：2018-10-13 14:41
【摘要】：采用分子动力学方法,研究了正二十六烷烃体系和正二十六烷烃填充碳纳米管(CNTs)复合体系的微观结构和扩散性质。研究表明:两种体系的有序性均随着温度的升高而逐渐降低,液态时的有序性均低于固态。正二十六烷烃分子在CNTs管内与在自由态下杂乱无章的结构相比,正二十六烷烃分子在CNTs管内呈有序的环状分布,且管内烷烃分子的有序度高于自由态,自扩散系数也高于自由态。烷烃分子进入CNTs管内后,其熔化温度比自由态的低4.1℃,与实验结果一致。高有序性和CNTs对烷烃分子的限制作用是导致CNTs管内填充有机相变材料相变温度降低的重要原因。
[Abstract]:The microstructure and diffusion properties of n-26 alkane system and n-26 alkane filled carbon nanotube (CNTs) composite system were studied by molecular dynamics method. The results show that the orderliness of the two systems decreases with the increase of temperature, and is lower in liquid than in solid. Compared with the disorderly structure in the CNTs tube, the normal 26 alkane molecule in the CNTs tube has an ordered ring distribution, and the order degree of the alkane molecule in the tube is higher than that in the free state, and the order degree of the alkane molecule in the CNTs tube is higher than that in the free state. The self diffusion coefficient is also higher than that of free state. The melting temperature of alkane molecules entering CNTs tube is 4.1 鈩，
本文编号：2268988
[Abstract]:The microstructure and diffusion properties of n-26 alkane system and n-26 alkane filled carbon nanotube (CNTs) composite system were studied by molecular dynamics method. The results show that the orderliness of the two systems decreases with the increase of temperature, and is lower in liquid than in solid. Compared with the disorderly structure in the CNTs tube, the normal 26 alkane molecule in the CNTs tube has an ordered ring distribution, and the order degree of the alkane molecule in the tube is higher than that in the free state, and the order degree of the alkane molecule in the CNTs tube is higher than that in the free state. The self diffusion coefficient is also higher than that of free state. The melting temperature of alkane molecules entering CNTs tube is 4.1 鈩，
本文编号：2268988
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