Dynamic Monte Carlo Simulation on Polymerization of Encapsulant  

作　　者：Jin Chen Jiong-Hua Xiang 

机构地区：[1]Department of Physics, Research Institute for Soft Matter and Biominetics, Xiamen University [2]Department of Chemical Engineering, Shanghai Jiao Tong University

出　　处：《Chinese Journal of Polymer Science》2019年第2期157-163,共7页高分子科学（英文版）

摘　　要：Based on the preparative experiments of the light-emitting diode(LED) encapsulant, three types of monomer models with different functional groups are carried out to study the polymerization process by dynamic Monte Carlo(DMC) simulation and bond fluctuation model(BFM). We calculate the degree of polymerization, the radius of gyration and the frequency of void spheres to discuss the polymerization process, the molecular size and the spatial distribution at different volume fractions and proportions. Our results are in agreement with Grest's decay rate and Flory's scale law. Simulations show that the polymerization process depends on the appropriate volume fraction and proportion exceedingly, and the volume contraction in the polymerization process can also be observed in this study.These investigations could provide some insights into the understanding of the polymerization process of the encapsulant and help us to adjust the parameters in later experiments.Based on the preparative experiments of the light-emitting diode(LED) encapsulant, three types of monomer models with different functional groups are carried out to study the polymerization process by dynamic Monte Carlo(DMC) simulation and bond fluctuation model(BFM). We calculate the degree of polymerization, the radius of gyration and the frequency of void spheres to discuss the polymerization process, the molecular size and the spatial distribution at different volume fractions and proportions. Our results are in agreement with Grest's decay rate and Flory's scale law. Simulations show that the polymerization process depends on the appropriate volume fraction and proportion exceedingly, and the volume contraction in the polymerization process can also be observed in this study.These investigations could provide some insights into the understanding of the polymerization process of the encapsulant and help us to adjust the parameters in later experiments.

关 键 词：Dynamic MONTE Carlo(DMC)simulation BOND FLUCTUATION model(BFM) LED ENCAPSULANT 

分 类 号：O6[理学—化学]