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Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization

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Abstract

Based on Monte Carlo simulation technology, we proposed a hybrid routine which combines reaction mechanism together with coarse-grained molecular simulation to study the kinetics of free radical polymerization. By comparing with previous experimental and simulation studies, we showed the capability of our Monte Carlo scheme on representing polymerization kinetics in batch and semi-batch processes. Various kinetics information, such as instant monomer conversion, molecular weight, and polydispersity etc. are readily calculated from Monte Carlo simulation. The kinetic constants such as polymerization rate k p is determined in the simulation without of “steady-state” hypothesis. We explored the mechanism for the variation of polymerization kinetics those observed in previous studies, as well as polymerization-induced phase separation. Our Monte Carlo simulation scheme is versatile on studying polymerization kinetics in batch and semi-batch processes.

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Authors and Affiliations

  1. Anhui Province Key Laboratory of Environment-friendly Polymer Materials, School of Chemistry and Chemical Engineering, Anhui University, Hefei, 230601, P. R. China

    Jing Shao, Wei Tang, Ru Xia, Peng Chen & Jiasheng Qian

  2. Division of Physical Sciences and Engineering, King Abdullah University of Science and Technology (KAUST), Thuwal, 23955-6900, Saudi Arabia

    Xiaoshuang Feng

  3. Anhui Zhongyi Rubber Belts Co, Ltd, Huaibei, 235000, P. R. China

    Changjiang Song

Authors
  1. Jing Shao
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  2. Wei Tang
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  3. Ru Xia
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  4. Xiaoshuang Feng
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  5. Peng Chen
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  6. Jiasheng Qian
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  7. Changjiang Song
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Corresponding authors

Correspondence to Ru Xia or Peng Chen.

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Shao, J., Tang, W., Xia, R. et al. Monte Carlo simulation on kinetics of batch and semi-batch free radical polymerization. Macromol. Res. 23, 1042–1050 (2015). https://doi.org/10.1007/s13233-015-3136-8

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  • DOI: https://doi.org/10.1007/s13233-015-3136-8

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