摘要
The AB2 type bulk polymerization of 3,5-bis（trimethylsiloxy）benzoyl chloride is studied by the reactive 3d bond fluctuation lattice model （3d-BFLM）. Through tuning the reactivity parameters, the experimental data are fitted well via an iterative dichotomy method. By using the optimized reactivity parameters, the number-average degree of polymerization and degree of branching obtained in simulation are very close to experimental data. Meanwhile, the information about the weightaverage degree of polymerization and the polydispersity index is provided, and the internal structural properties of hyperbranched polyesters are investigated. Simulation results demonstrate that the 3d-BFLM can be used to study specific hyperbranched polymerizations semi-quantitatively which is helpful to deep understand the kinetics of reactions and make predictions for specific polymerization systems.
The AB2 type bulk polymerization of 3,5-bis（trimethylsiloxy）benzoyl chloride is studied by the reactive 3d bond fluctuation lattice model （3d-BFLM）. Through tuning the reactivity parameters, the experimental data are fitted well via an iterative dichotomy method. By using the optimized reactivity parameters, the number-average degree of polymerization and degree of branching obtained in simulation are very close to experimental data. Meanwhile, the information about the weightaverage degree of polymerization and the polydispersity index is provided, and the internal structural properties of hyperbranched polyesters are investigated. Simulation results demonstrate that the 3d-BFLM can be used to study specific hyperbranched polymerizations semi-quantitatively which is helpful to deep understand the kinetics of reactions and make predictions for specific polymerization systems.
基金
financially supported by the National Natural Science Foundation of China (Nos.20844004 and 20804028)
