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Investigation of specific AB2 type hyperbranched polyesterification reaction with Monte Carlo simulation

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Abstract

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.

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Authors and Affiliations

  1. Department of Polymer Science and Engineering, School of Chemical Engineering and Technology, Tianjin University, Tianjin, 300072, China

    Long Wang & Xiao-mei Yang

  2. Department of Chemistry, School of Science, Tianjin University, Tianjin, 300072, China

    Xue-hao He  (何学浩)

Authors
  1. Long Wang
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  2. Xiao-mei Yang
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  3. Xue-hao He  (何学浩)
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Corresponding author

Correspondence to Xue-hao He  (何学浩).

Additional information

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

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Wang, L., Yang, Xm. & He, Xh. Investigation of specific AB2 type hyperbranched polyesterification reaction with Monte Carlo simulation. Chin J Polym Sci 31, 371–376 (2013). https://doi.org/10.1007/s10118-013-1202-2

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  • DOI: https://doi.org/10.1007/s10118-013-1202-2

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