【摘要】：采用分子動力學方法,研究了正二十六烷烴體系和正二十六烷烴填充碳納米管(CNTs)復合體系的微觀結構和擴散性質。研究表明:兩種體系的有序性均隨著溫度的升高而逐漸降低,液態(tài)時的有序性均低于固態(tài)。正二十六烷烴分子在CNTs管內(nèi)與在自由態(tài)下雜亂無章的結構相比,正二十六烷烴分子在CNTs管內(nèi)呈有序的環(huán)狀分布,且管內(nèi)烷烴分子的有序度高于自由態(tài),自擴散系數(shù)也高于自由態(tài)。烷烴分子進入CNTs管內(nèi)后,其熔化溫度比自由態(tài)的低4.1℃,與實驗結果一致。高有序性和CNTs對烷烴分子的限制作用是導致CNTs管內(nèi)填充有機相變材料相變溫度降低的重要原因。
[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，

本文編號：2268988