Molecular dynamics simulation of polymer crystallization through chain folding

1997 ◽  
Vol 107 (7) ◽  
pp. 2653-2663 ◽  
Author(s):  
Takashi Yamamoto
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Polymer Crystallization ◽  
Dynamics Simulation ◽  
Chain Folding

scholarly journals Molecular Dynamics Simulation of Chain Folding for Polyethylene Subjected to Vibration Excitation

2014 ◽  
Vol 2014 ◽  
pp. 1-9
Author(s):  
Junfeng Gu ◽  
Xue Wang ◽  
Jinying Wu ◽  
Xicheng Wang
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Periodic Force ◽  
Chain Folding ◽  
Vibration Effect ◽  
Vibration Excitation ◽  
Folding Simulation ◽  
Simulation Results ◽  
Dynamics Method

We propose a molecular dynamics method with vibration excitation, named as VEMD, to investigate the vibration effect on chain folding for polymer molecule. The VEMD method is based on the introduction of periodic force, the amplitude and frequency of which can be adjusted, and the method was applied to the folding simulation of a polyethylene chain. Simulation results show that the vibration excitation significantly affects the folding of the polyethylene, and frequency and amplitude of the vibration excitation play key roles in VEMD. Different frequencies and amplitudes will determine how and to what extent does the vibration excitation affect the folding process of the polyethylene structure.

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