乙烯和丙烯自由基共聚反应的多尺度模拟模型  

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

作　　者：刘玉华[1] 刘鸿[1] 刘靖尧[1] 吕中元[1] 

机构地区：[1]吉林大学理论化学研究所,理论化学计算国家重点实验室,长春130023

出　　处：《高等学校化学学报》2011年第2期332-338,共7页Chemical Journal of Chinese Universities

基　　金：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);教育部新世纪优秀人才支持计划

摘　　要：结合量子化学和传统过渡态理论计算了乙烯和丙烯自由基聚合反应的速率常数.利用速率常数定义了聚合反应几率(Pijl),构造了乙烯和丙烯共聚合反应的粗粒化动力学模拟模型,并利用该模型研究了不同组成比的乙烯和丙烯的共聚合反应.发现反应速率常数和链端自由基周围的单体浓度都影响链上组分的序列分布.A combined quantum chemical and transition state theory rate constant calculation scheme was {performed} on different radical reactions involving ethylene and propylene to calculate the rate constants,by which,normal polymerization probabilities（Pijl） were defined.Using these polymerization probabilities,we proposed a coarse-grained molecular dynamics simulation model to study the co-polymerization between {ethylene} and propylene.The results show 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.

关 键 词：自由基聚合 速率常数 聚合反应几率 

分 类 号：O641[理学—物理化学] O631[理学—化学]