Temperature influence on the crystallization of polyethylene/fullerene nanocomposites: molecular dynamics simulation.
The crystallization of polyethylene/fullerene (PE/C60) nanocomposites with different fullerene content was investigated at different temperatures by means of molecular dynamics simulation. It is found that there is a critical temperature for PE/C60 nanocomposite crystallization. The high C60 content makes the low critical temperature. Crystallinity of the equilibrium conformations of PE/5C60 gradually decreases with increasing temperature. Distributions of the dihedral angle along the PE chain, the radius of gyration, and its three Cartesian components are used to characterize changes in the shape and structure of PE chain as temperature increases.
Yang
Hua
H
Tianjin Key Laboratory of Structure and Performance for Functional Molecule, College of Chemistry and Life Science, Tianjin Normal University, Tianjin 300387, People's Republic of China. yanghua11111@hotmail.com
Zhao
Xiao Jun
XJ
Lu
Zhong Yuan
ZY
Yan
Feng Dong
FD
D003460:Crystallization / Q000379:methods*; D037741:Fullerenes / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D053761:Nanocomposites / Q000737:chemistry*; D020959:Polyethylene / Q000737:chemistry*; D013696:Temperature
D037741:Fullerenes; D020959:Polyethylene