Yang Hua, Chen Yong, Liu Yu, Cai Wen Sheng, Li Ze Sheng
Department of Chemistry, State Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, People's Republic of China.
J Chem Phys. 2007 Sep 7;127(9):094902. doi: 10.1063/1.2768060.
Molecular dynamics simulations are carried out on the isothermal crystallization process of single polyethylene chains with different chain lengths on the single wall carbon nanotube. This process is summarized as two steps, i.e., adsorption and orientation, and the bond-orientational order parameter is used to show the details of this process. The results show that the attractive van der Waals interactions control the adsorption and orientation of polyethylene on single wall carbon nanotube, and as the chain length increases, more microstructures appear in the last ordered structure. The stems of the ordered structure align parallel to the single wall carbon nanotube axis.
对不同链长的单根聚乙烯链在单壁碳纳米管上的等温结晶过程进行了分子动力学模拟。该过程概括为两个步骤，即吸附和取向，并且使用键取向序参数来展示该过程的细节。结果表明，范德华引力相互作用控制着聚乙烯在单壁碳纳米管上的吸附和取向，并且随着链长增加，在最后的有序结构中会出现更多微观结构。有序结构的链干平行于单壁碳纳米管轴排列。
