Dissipative Particle Dynamics Simulation of Association Reaction in Telechelic Polymers

Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (10): 2410.

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Dissipative Particle Dynamics Simulation of Association Reaction in Telechelic Polymers

LI Hui, ZHANG Jing, LIU Hong*, SUN Chia-Chung

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021, China

Received:2011-01-27 Revised:2011-03-24 Online:2011-10-10 Published:2011-09-11
Contact: LIU Hong E-mail:hongliu@jlu.edu.cn
Supported by:
中国博士后科学基金(批准号: 201104091295)资助.

Abstract

Abstract: The process of association reaction in telechelic polymer solution was investigated by dissipative particle dynamics(DPD)simulation method. We studied the effect of some master factors such as the reaction degree, the length of telechelic polymers and the concentration of telechelic polymers on the product morphology. With a further investigation, we also studied the energy of association and the number of characteristic structures in steady state. The primary factors in association reaction include the reaction degree which controls the microstructure of this system, and the length of telechelic polymers which controls the connectivity of this system, and the length of telechelic polymers which controls the connectivity of the product. Besides, we find there is a linear dependence of the number of characteristic loop chains on the concentration of telechelic polymers, as well as on the length of telechelic polymers.

Key words: Telechelic polymer, Dissipative particle dynamics, Association reaction

CLC Number:

O631

TrendMD:

LI Hui, ZHANG Jing, LIU Hong*, SUN Chia-Chung. Dissipative Particle Dynamics Simulation of Association Reaction in Telechelic Polymers[J]. Chem. J. Chinese Universities, 2011, 32(10): 2410.

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Dissipative Particle Dynamics Simulation of Association Reaction in Telechelic Polymers

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