Monte Carlo Simulation and Chain Transfer Reaction in Ring-opening Polymerization of ε-Caprolactone Initiated by Rare Earth Aryloxides

Chem. J. Chinese Universities ›› 2010, Vol. 31 ›› Issue (11): 2293.

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Monte Carlo Simulation and Chain Transfer Reaction in Ring-opening Polymerization of ε-Caprolactone Initiated by Rare Earth Aryloxides

LI Xin1, LING Jun1*, LIU Jin-Zhi1, TIAN Jian-Chuang2, SUN Wei-Lin1, SHEN Zhi-Quan1*

1. Key Laboratory of Macromolecule Synthesis and Functionalization of Ministry of Education, Institute of Polymer Science, Zhejiang University, Hangzhou 310027, China;
2. Zhijiang College of Zhejiang University of Technology, Hangzhou 310024, China

Received:2010-01-18 Online:2010-11-10 Published:2010-11-10
Contact: LING Jun. E-mail: lingjun@zju.edu.cn; SHEN Zhi-Quan. E-mail: zhiquan_shen@163.com
Supported by:
国家自然科学基金(批准号: 20804033)、国家“九七三”计划项目(批准号: 2005CB623802)和浙江省人事厅留学人员科技活动项目择优资助经费(批准号: [2008]196)资助.

Abstract

Abstract: Transesterification remains an essential cause of the difficulties to carry out living ring-opening polymerization of ε-caprolactone initiated by rare earth tris(2,6-di-tert-butyl-4-methylphenolate)s. This paper investigates chain transfer reaction which significantly decreases molecular weights and broadens the distributions(Mw/Mn) of the polymers. The intra- and inter-molecular transesterification reactions are demonstrated as well. A Monte Carlo program simulates the chain transfer kinetics and quantitatively reproduces the increase in the cyclic molecule number, the decrease in molecule weights and the broadening of Mw/Mn. A ring-chain equilibrium is reached when the number of cyclic molecules keeps constant after enough reaction time.

Key words: Ring-opening polymerization, Monte Carlo simulation, Chain transfer reaction, Ring-chain equilibrium

TrendMD:

LI Xin, LING Jun*, LIU Jin-Zhi, TIAN Jiang-Chuang, SUN Wei-Lin, SHEN Zhi-Quan*. Monte Carlo Simulation and Chain Transfer Reaction in Ring-opening Polymerization of ε-Caprolactone Initiated by Rare Earth Aryloxides[J]. Chem. J. Chinese Universities, 2010, 31(11): 2293.

References

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Monte Carlo Simulation and Chain Transfer Reaction in Ring-opening Polymerization of ε-Caprolactone Initiated by Rare Earth Aryloxides

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