Molecular dynamics simulation of structure formation of short chain molecules

1999 ◽  
Vol 110 (19) ◽  
pp. 9757-9764 ◽  
Author(s):  
Susumu Fujiwara ◽  
Tetsuya Sato
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structure Formation ◽  
Dynamics Simulation ◽  
Short Chain ◽  
Chain Molecules

Molecular dynamics simulation of extension-induced crystallization of branched bimodal HDPE: Unraveling the effects of short chain branches

2021 ◽  
Author(s):  
Yiran Cao ◽  
Li Zhao ◽  
Jieqi Wang ◽  
Yunqi Shao ◽  
Xuelian He
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Short Chain ◽  
Induced Crystallization

The bimodal HDPE models were designed for extension-induced crystallization imitating the architecture of industrial bimodal HDPE copolymerized with ethylene and 1-butene, 1-hexene, or 1-octene. Crystallites of bimodal HDPE experienced the...

Free Volume Distribution in Polymer Liquid and Glass Evaluated by Molecular Dynamics Simulation

1990 ◽  
Vol 215 ◽  
Author(s):  
R. J. Roe ◽  
D. Rigby
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Free Volume ◽  
Hard Spheres ◽  
Voronoi Tessellation ◽  
Dynamics Simulation ◽  
Volume Distribution ◽  
Chain Molecules ◽  
Polymer Liquid ◽  
Shape And Size

AbstractMolecular dynamics simulation has been performed with dense systems of alkane-like chain molecules. Distribution of occupied and unoccupied space in the system was then evaluated by the technique of Voronoi tessellation of space and by enumeration of the cavities formed when hard spheres of diameter D were assumed placed on atomic centers. The distribution of cavity volumes is extremely broad and often exhibits a bimodal or trimodal character. These cavities change shape and size with time even at temperatures much below Tg.

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