A Chain Geometry Prediction of Polystyrene and Polyarylate Block Copolymer by a Kinetic Simulation Model
A Chain Geometry Prediction of Polystyrene and Polyarylate Block Copolymer by a Kinetic Simulation Model
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DOI：
10.1002/(sici)1099-0518(20000115)38:2
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发表时间：
2000-01
期刊：
影响因子：
--
通讯作者：
H. Ohishi;T. Nishi
中科院分区：
文献类型：
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作者：
H. Ohishi;T. Nishi
通过模拟嵌段共聚路径的动力学，预测了聚苯乙烯（PS）和聚芳酯（PAr）嵌段共聚物的链几何结构。仿真模型由两个模型的组合组成。在第一个模型中，模拟了羧基封端遥爪 PS (COOH-PS-COOH) 的自由基聚合动力学，以确定分子量分布。在第二个模型中，PS 和 PAr 嵌段共聚与 COOH-PS-COOH 的动力学通过蒙特卡洛计算进行模拟，每个反应官能团由一个整数指定。通过模拟模型计算得到的PS-PAr嵌段共聚物的数均和重均分子量以及组成与实验数据吻合良好。根据这一协议，获得了对链几何形状（即嵌段共聚物的类型和每个链段的长度）的合理预测，而这实际上不可能通过实验进行分析。模拟结果表明，该方法合成的嵌段共聚物中超过80wt％是各种类型的多嵌段共聚物的复合体，并且PAr链段的长度与副产物均聚PAr的长度几乎相同。 © 2000 John Wiley & Sons, Inc. J Polym Sci A：Polym Chem 38：299 -309，2000
The chain geometry of polystyrene (PS) and polyarylate (PAr) block copol- ymer was predicted by the simulation of the kinetics of the block-copolymerization route. The simulation model consisted of a combination of two models. In the first model, the kinetics of the free-radical polymerization of carboxyl-terminated telechelic PS (COOH-PS-COOH) was simulated for the determination of the molecular weight distribution. In the second model, the kinetics of the PS and PAr block copolymerization with COOH-PS-COOH was simulated by a Monte Carlo computation, with each react- ing functional group assigned by an integer. The number-average and weight-average molecular weights and the composition of the PS-PAr block copolymer, as calculated by the simulation models, were in good agreement with the experimental data. From this agreement, plausible predictions for the chain geometry (i.e., the type of block copoly- mer and length of each segment) were obtained that were practically impossible to analyze experimentally. The simulation results showed that more than 80 wt % of the block copolymer synthesized by this method was a composite of various types of multiblock copolymers and that the length of the PAr segment was almost the same as that of the homo-PAr obtained as a by-product. © 2000 John Wiley & Sons, Inc. J Polym Sci A: Polym Chem 38: 299 -309, 2000