Dispersion of Polyacenic Semiconductor(PAS) in Polyethylene: Molecular Dynamics Simulation

Chemical Research in Chinese Universities ›› 2005, Vol. 21 ›› Issue (3): 334-336.

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Dispersion of Polyacenic Semiconductor(PAS) in Polyethylene: Molecular Dynamics Simulation

SUN Hai-zhu¹, SHAO Chen¹, HU Dong-hua¹, ZU Long-min¹, SU Zhong-min^1,2, ZHU Yu-lan³

1. Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
2. Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
3. Department of Chemistry, Huaiyin Teacher′s College, Huai′an 223001, P. R. China

Received:2004-07-22 Online:2005-05-24 Published:2011-08-06
Supported by:
Supported by the National Natural Science Foundation of China(No.20162005) and the Youth Fund of Northeast Normal University(No.111494053).

Abstract

Abstract: The dispersing process of polyacenic semiconductor(PAS) in polyethylene(PE) was simulated by using molecular dynamics(MD) methods. The results show that this process can be divided into three stages. In the first stage, PAS particles in the crystal region of PE are expelled to the amorphous region; in the second stage, PAS particles aggregate due to small surface areas and PE chains are adjusted continuously, which makes the crystal region complete; PAS particles are separated from each other and the total energy increases in the third stage. During the whole dispersing process, PAS particles are more stable in the amorphous region than in the crystal region. All the simulation results are in good agreement with the experimental results.

Key words: Molecular dynamics simulation, Polyacenic semiconductor, Polyethylene, Positive temperature coefficient effect

SUN Hai-zhu, SHAO Chen, HU Dong-hua, ZU Long-min, SU Zhong-min, ZHU Yu-lan. Dispersion of Polyacenic Semiconductor(PAS) in Polyethylene: Molecular Dynamics Simulation[J]. Chemical Research in Chinese Universities, 2005, 21(3): 334-336.

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Dispersion of Polyacenic Semiconductor(PAS) in Polyethylene: Molecular Dynamics Simulation

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