Monte Carlo simulations of cyclization in hyperbranched system of AB _g type with solvent effect

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• 作者：Yun-Ming Wang ; Pei-Yang Chang ; Zuo-Fei Zhao ; Hai-Jun Wang
• 关键词：Hyperbranched polymer ; Cyclization ; Generation model ; Monte Carlo simulation
• 刊名：Journal of Polymer Research
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：24
• 期：1
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Polymer Sciences; Industrial Chemistry/Chemical Engineering; Characterization and Evaluation of Materials;
• 出版者：Springer Netherlands
• ISSN：1572-8935
• 卷排序：24

文摘

Cyclization in the hyperbranched polymerization system of AB_g type under different solvent conditions is studied by the method of Monte Carlo (MC) simulation. For this purpose, we apply a scheme of “generation” to specify the growth of polymers, by which a set of differential kinetic equations describing the growth of treelike and cyclic polymers are given. The rate constants of inter- and intramolecular reactions are further deduced to perform the MC simulation. As a result, the number of treelike polymers and cyclic polymers, the size distribution of rings, and the weight-average molecular weight are presented. Based on the simulation results, a significant effect of cyclization on the average properties of polymers is found. Furthermore, the dependence of cyclization on the monomer concentration, solvent effect, and functionality is also discussed. It is shown that cyclization is determined by the cooperation of these factors, of which the monomer concentration plays a leading role. It is expected that the present study may offer useful clues for designing related materials.