Molecular dynamics simulation of polyethylene on single wall carbon nanotube.
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.
Yang
Hua
H
Department of Chemistry, State Key Laboratory of Elemento-Organic Chemistry, Nankai University, Tianjin 300071, People's Republic of China.
Chen
Yong
Y
Liu
Yu
Y
Cai
Wen Sheng
WS
Li
Ze Sheng
ZS