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Monte Carlo模拟研究自由基调聚反应动力学过程

Monte Carlo simulation on kinetics of free radical telomerization
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摘要 通过在粗粒化模型中引入聚合反应机制,探讨自由基聚合反应动力学的Monte Carlo模拟方法,研究自由基调聚反应的动力学过程.通过改变链转移剂的浓度、活性和加入时间,系统考察各反应条件对聚合反应动力学和聚合产物组成的影响.模拟研究发现,链转移剂的浓度和活性对聚合反应速率影响较弱;链转移剂的浓度和加入时间对单官能度聚合产物的影响较明显;双官能度聚合产物受链转移剂浓度和活性影响较强.模拟研究有助于设计聚合反应体系和分析聚合产物组成,具有重要的理论和应用价值. A hybrid Monte Carlo scheme is developed based on bond fluctuation model combining with polymerization mechanism to study kinetics of free radical telomerization.The authors carried out a systematic study on effects of concentration and activity of chain transfer,as well as the time for feeding chain transfer into polymerizing system,on polymerization kinetics and composition of product.In the simulation,concentration and activity of chain transfer play less influence on polymerization rate.The concentration and feeding moment of chain transfer strongly affect the composition of mono-functional polymer.For composition ratio of bi-functional polymer,the concentration and activity of chain transfer have important effect on it.The simulation study may help to design the polymerization conditions and analyze the composition of product,which are very important to polymer science both in theoretic and application fields.
作者 邵静 杨悦 夏茹 陈鹏 钱家盛 宋长江
机构地区 安徽省绿色高分子材料重点实验室安徽大学化学化工学院 安徽中意胶带有限责任公司
出处 《安徽大学学报（自然科学版）》 CAS 北大核心 2016年第2期85-92,共8页 Journal of Anhui University(Natural Science Edition)
基金 安徽大学"211工程"项目 安徽大学优秀青年培养基金资助项目
关键词 MONTE CARLO模拟 调聚反应 链转移剂 自由基聚合反应 动力学过程 Monte Carlo simulation telomerization chain transfer free radical polymerization kinetics
分类号 O631.5 [理学—高分子化学] O643.12 [理学—物理化学]
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参考文献27

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安徽大学学报（自然科学版）
2016年 第2期

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