Effects of Branch Content and Branch Length on Polyethylene Crystallization: Molecular Dynamics Simulation
作者： Rui Gao , Xuelian He , Yunqi Shao , Yanling Hu , Haiyang Zhang
关键词: Crystallinity 、 Molecular dynamics 、 Critical value 、 Thermodynamics 、 Polyethylene 、 Nucleation 、 Materials science 、 Crystal growth 、 Crystallography 、 Population 、 Crystallization
摘要: Influences of branch content (BC) and length (BL) on isothermal crystallization precisely branched polyethylene are studied by molecular dynamics simulation. Branch acts as a defect both in nucleation crystal growth process. BC affects not only kinetics but also final morphologies. Crystallization rate crystallinity decrease increases. Morphology Regimes change from lamellae to bundle at critical (20/1000 C) because different folding pattern. 50 CH2 is the methyl sequence form crystal. Lamellae thicknesses morphologies gradient corresponding Morphologies Regimes. BL has no influence kinetics, when more branches inclusion happens with increasing. Trans-rich phenomenon pre-crystalline state observed. process begins end induction stage trans population reaches value, this value independent BL.
sci-hub.se 参考文章(65)
Xiu-bin Zhang, Ze-sheng Li, Zhong-yuan Lu, Chia-Chung Sun, Roles of Branch Content and Branch Length in Copolyethylene Crystallization: Molecular Dynamics Simulations Macromolecules. ,vol. 35, pp. 106- 111 ,(2002) , 10.1021/MA011281D
Rufina G. Alamo, Brent D. Viers, Leo Mandelkern, Phase structure of random ethylene copolymers: a study of counit content and molecular weight as independent variables Macromolecules. ,vol. 26, pp. 5740- 5747 ,(1993) , 10.1021/MA00073A031
Hisao Takeuchi, Monte Carlo simulations of the exchange kinetics of polymers adsorbed on a solid surface Macromolecular Theory and Simulations. ,vol. 8, pp. 391- 401 ,(1999) , 10.1002/(SICI)1521-3919(19990701)8:4<391::AID-MATS391>3.0.CO;2-3
Sara Sanmartín, Javier Ramos, Juan Francisco Vega, Javier Martínez-Salazar, Strong influence of branching on the early stage of nucleation and crystal formation of fast cooled ultralong n-alkanes as revealed by computer simulation European Polymer Journal. ,vol. 50, pp. 190- 199 ,(2014) , 10.1016/J.EURPOLYMJ.2013.10.027
Stephen L. Mayo, Barry D. Olafson, William A. Goddard, DREIDING: A generic force field for molecular simulations The Journal of Physical Chemistry. ,vol. 94, pp. 8897- 8909 ,(1990) , 10.1021/J100389A010
Michael Doran, Phillip Choi, Molecular dynamics studies of the effects of branching characteristics on the crystalline structure of polyethylene Journal of Chemical Physics. ,vol. 115, pp. 2827- 2830 ,(2001) , 10.1063/1.1386907
A. Alizadeh, L. Richardson, J. Xu, S. McCartney, H. Marand, Y. W. Cheung, S. Chum, Influence of Structural and Topological Constraints on the Crystallization and Melting Behavior of Polymers. 1. Ethylene/1-Octene Copolymers† Macromolecules. ,vol. 32, pp. 6221- 6235 ,(1999) , 10.1021/MA990669U
K. E. Russell, D. C. McFaddin, B. K. Hunter, R. D. Heyding, Crystallization of side chains in copolymers of ethylene and 1-alkenes Journal of Polymer Science Part B. ,vol. 34, pp. 2447- 2458 ,(1996) , 10.1002/(SICI)1099-0488(199610)34:14<2447::AID-POLB12>3.0.CO;2-D
S. Bensason, J. Minick, A. Moet, S. Chum, A. Hiltner, E. Baer, Classification of homogeneous ethylene-octene copolymers based on comonomer content Journal of Polymer Science Part B: Polymer Physics. ,vol. 34, pp. 1301- 1315 ,(1996) , 10.1002/(SICI)1099-0488(199605)34:7<1301::AID-POLB12>3.0.CO;2-E
A. H. Willbourn, Polymethylene and the structure of polyethylene: Study of short-chain branching, its nature and effects Journal of Polymer Science. ,vol. 34, pp. 569- 597 ,(1959) , 10.1002/POL.1959.1203412740