Algorithm and application of Monte Carlo simulation for multi-dispersive copolymerization system

作者：Ling J; Shen ZQ^*; Chen WL

来源：Science in China Series B-Chemistry, 2002, 45(3): 243-250.

DOI：10.1360/02yb9032

• Monte Carlo simulation
• copolymerization of DTC-co-epsilon-CL
• microscopical sequence

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 epsilon-caprolactone (epsilon-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.

• 出版日期2002-6
• 单位浙江大学