| 芳氧基钇配合物引发丙烯腈溶液聚合的Monte Carlo模拟 |
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| 引用本文： | 郑豪,凌君,沈之荃.芳氧基钇配合物引发丙烯腈溶液聚合的Monte Carlo模拟[J].高等学校化学学报,2005,26(10):1938-1940. |
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| 作者姓名： | 郑豪 凌君 沈之荃 |
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| 作者单位： | 1. 浙江大学化学系;
2. 浙江大学高分子科学研究所,杭州310027 |
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| 基金项目： | 国家自然科学基金;浙江省科技厅资助项目;浙江省自然科学基金 |
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| 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).
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| 关 键 词： | MonteCarlo模拟 丙烯腈 芳氧基钇 溶液聚合 |
| 文章编号： | 0251-0790（2005）10-1938-03 |
| 收稿时间： | 2004-12-17 |
| 修稿时间： | 2004-12-17 |
Monte Carlo Simulation of Acrylonitrile Solution Polymerization Initiated by Y(OAr) 3 |
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| ZHENG Hao,LING Jun,SHEN Zhi-Quan.Monte Carlo Simulation of Acrylonitrile Solution Polymerization Initiated by Y(OAr) 3[J].Chemical Research In Chinese Universities,2005,26(10):1938-1940. |
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| Authors: | ZHENG Hao LING Jun SHEN Zhi-Quan |
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| Institution: | 1. Department of Chemistry,;
2. Institute of Polymer Science,Zhejiang University,Hangzhou 310027,China |
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| 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). |
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| Keywords: | Monte Carlo simulation Acrylonitrile Y(OAr)_3 Solution polymerization |
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