Monte Carlo模拟研究聚合诱导高分子自组装

Monte Carlo simulation on polymerization-induced copolymers self-assembly

使用Monte Carlo单格点模型模拟研究活性聚合的动力学过程,在聚合反应的同时,观察高分子在溶液中的自组装相行为.通过统计模拟聚合反应过程中的单体转化率、聚合物分子量、分子量分布等信息,证明聚合反应是可控的活性聚合.在聚合反应中,通过调控聚合反应概率、链段与溶剂之间的相容性等参数,观察到诱导组装形成的球状和柱状胶束.模拟研究验证了实验中观察到的聚合诱导自组装现象,揭示了聚合诱导自组装的动力学过程.研究结果证明,文中所建立的单格点Monte Carlo模拟方法,可以应用于研究聚合诱导高分子自组装相行为.

A Monte Carlo simulation schedule is developed based on ＂single-site bond fluctuation＂ model to study the kinetics of living radical polymerization and observe the phase behavior of copolymer self-assembly in solution. The polymerization kinetics is proved to be a living polymerization by investigating monomer conversion, molecular weight and molecular distribution et al. The authors studied the polymerization induced self- assembly and observed spherical and cylindrical micelles in solution. Their simulation confirmed the polymerization induced self-assembly that has been observed in experiments, and revealed the dynamic process of it. Their researching shows that, the Monte Carlo simulation schedule is apt to study the phase behavior of polymerization induced self-assembly.