Citation: Long Wang, Xiao-mei Yang, Xue-hao He. INVESTIGATION OF SPECIFIC AB2 TYPE HYPERBRANCHED POLYESTERIFICATION REACTION WITH MONTE CARLO SIMULATION[J]. Chinese Journal of Polymer Science, ;2013, 31(3): 371-376. doi: 10.1007/s10118-013-1202-2 shu

INVESTIGATION OF SPECIFIC AB2 TYPE HYPERBRANCHED POLYESTERIFICATION REACTION WITH MONTE CARLO SIMULATION

  • Corresponding author: Xue-hao He, 
  • Received Date: 12 June 2012
    Revised Date: 30 July 2012

    Fund Project: The work was financially supported by the National Natural Science Foundation of China (Nos. 20844004 and 20804028).

  • 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 weight-average 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.
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