高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (10): 1938-1940.

• 研究论文 • 上一篇    下一篇

芳氧基钇配合物引发丙烯腈溶液聚合的Monte Carlo模拟

郑豪1, 凌君2, 沈之荃2   

  1. 1. 浙江大学化学系;
    2. 浙江大学高分子科学研究所,杭州310027
  • 收稿日期:2004-12-17 出版日期:2005-10-10 发布日期:2005-10-10
  • 基金资助:

    国家自然科学基金(批准号:20434020);浙江省科委科研项目;浙江省自然科学基金(批准号:Y404041)资助

Monte Carlo Simulation of Acrylonitrile Solution Polymerization Initiated by Y(OAr)3

ZHENG Hao1, LING Jun2, SHEN Zhi-Quan2   

  1. 1. Department of Chemistry,
    2. Institute of Polymer Science,Zhejiang University,Hangzhou 310027,China
  • Received:2004-12-17 Online:2005-10-10 Published:2005-10-10

摘要: 用Monte Carlo方法模拟了DMF溶剂体系中单组分芳氧基钇引发剂Y(OAr)3引发丙烯腈溶液聚合的全程反应动力学.通过计算机模拟和实验验证,表明聚合反应过程中存在配位阴离子活性中心,且活性中心容易形成,但很快失活.同时,存在向单体转移和向大分子转移两种链转移反应.获得了一组聚合反应动力学参数:ki=0.053 L/(mol.m in),kp=1.63 L/(mol.m in),kd=0.005 8 m in-1,ktM=0.052 L/(mol.m in),ktrP=0.075 L/(mol.m in),kpp=0 L/(mol.m in).

关键词: MonteCarlo模拟, 丙烯腈, 芳氧基钇, 溶液聚合

Abstract: The acrylonitrile solution polymerization was discussed based on experiments and Monte Carlo simulation.The simulation results indicated that anionic active species also present in the system.The polymerization is a rapid initiation,and fast deactivation process,and in the polymerization system there are two chain transfer reactions to monomer and to macromolecules respectively.A set of polymerization reaction rate constants was obtained: ki=(0.053) L/(mol·min),kp=1.63 L/(mol·min),kd=0.005 8 min-1,ktrm=(0.052 L/(mol·min)),ktrp=0.075 L/(mol·min),kpp=0 L/(mol·min).

Key words: Monte Carlo simulation, Acrylonitrile, Y(OAr)3, Solution polymerization

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