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Algorithm and application of Monte Carlo simulation for multi-dispersive copolymerization system
Authors:Ling?Jun  Email author" target="_blank">Zhiquan?ShenEmail author  Wanli?Chen
Institution:1. Institute of Polymer Science, Zhejiang University, Hangzhou 310027, China
2. Department of Chemistry, Zhejiang University, Hangzhou 310027, China
Abstract:A Monte Carlo algorithm has been established for multi-dispersive copolymerization system, based on the experimental data of copolymer molecular weight and dispersion via GPC measurement. The program simulates the insertion of every monomer unit and records the structure and microscopical sequence of every chain in various lengths. It has been applied successfully for the ring-opening copolymerization of 2,2-dimethyltrimethylene carbonate (DTC) with (-caprolactone (ε-CL). The simulation coincides with the experimental results and provides microscopical data of triad fractions, lengths of homopolymer segments, etc., which are difficult to obtain by experiments. The algorithm presents also a uniform frame for copolymerization studies under other complicated mechanisms.
Keywords:Monte Carlo simulation  microscopical sequence
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