Multi-scale Simulation Model on the Co-polymerization Between Ethylene and Propylene

Chem. J. Chinese Universities ›› 2011, Vol. 32 ›› Issue (2): 332.

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Multi-scale Simulation Model on the Co-polymerization Between Ethylene and Propylene

LIU Yu-Hua, LIU Hong, LIU Jing-Yao, LÜ Zhong-Yuan*

State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China

Received:2010-08-17 Revised:2010-10-20 Online:2010-02-10 Published:2011-02-23
Contact: Lü Zhong-Yuan E-mail:luzhy@jlu.edu.cn
Supported by:
国家自然科学基金(批准号: 20974040, 50803002, 20973077)、霍英东教育基金优选资助课题(批准号: 114018)和教育部新世纪优秀人才支持计划.

Abstract

Abstract: A combined quantum chemical and transition state theory rate constant calculation scheme is performed on different radical reactions involving ethylene and propylene to calculate the rate constants, by which, we can define normalized polymerization probabilities (Pijl). Using these polymerization probabilities, we propose a coarse grained molecular dynamics simulation model to study the co-polymerization between ethylene and propylene. We find that the rate constants and the number of monomers around the chain radical ends strongly influence the chain length distribution and the segment distribution along the chain backbone.

Key words: free-radical polymerization, rate constant, polymerization probabilities

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LIU Yu-Hua, LIU Hong, LIU Jing-Yao, Lü Zhong-Yuan*. Multi-scale Simulation Model on the Co-polymerization Between Ethylene and Propylene[J]. Chem. J. Chinese Universities, 2011, 32(2): 332.

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Multi-scale Simulation Model on the Co-polymerization Between Ethylene and Propylene

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