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Effects of monomer purity on AA-BB polycondensation: a Monte Carlo study

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Abstract

The existence of impurities in monomers is an inescapable problem in polymerization, which influences the polymerization reaction and resulting polymers. However, it is difficult to study this influence by experimental method quantitatively. In this work, the effects of two kinds of impurities in AA monomer, i.e., CC impurity without a reactive group and AC impurity with one group (A) that can react with BB monomer on AA-BB polycondensation are studied by using Monte Carlo simulation. The simulation results show that the existence of the two impurities in AA monomer reduces the degree of polymerization (DP) of the resulting polymers and prolongs polymerization time. The existence of 0.5% impurity can lead to a 33% decrease in DP, and the molecular weight reduces by half if the content increases from 0 to 1% for both CC and AC impurities when the extent of reaction reaches 0.995. Moreover, the simulation results indicate that impurities can affect the molecular weight distribution (MWD) and the polymerization rate. The peak of MWD shifts to a lower degree of polymerization and becomes narrow, and the polymerization rate decreases considerably with increasing impurity content.

Graphical abstract

An inescapable problem for polycondensation is the purity of monomers because the impurities can result from various external factors. Monte Carlo method is used to study the reaction in the presence of different impurities which affect the purity of monomer. The variations in molecular weight and molecular weight distribution are quantitatively obtained.

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Acknowledgements

The authors acknowledge the financial support of the National Key Research and Development Program of China (2022YFB3707300).

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Authors and Affiliations

  1. School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei, 230026, People’s Republic of China

    Xingchan Du & Wei Jiang

  2. State Key Laboratory of Polymer Physics and Chemistry, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, People’s Republic of China

    Xingchan Du, Jing Jin & Wei Jiang

  3. School of Petrochemical Engineering, Liaoning Petrochemical University, Fushun, 113001, People’s Republic of China

    Jie Cui & Yuanyuan Han

  4. Sinopec Baling Petrochemical Co., Ltd, Yueyang, 414014, People’s Republic of China

    Fushi Li & Hongwen Liang

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  1. Xingchan Du
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Du, X., Cui, J., Han, Y. et al. Effects of monomer purity on AA-BB polycondensation: a Monte Carlo study. Polym. Bull. 81, 6423–6436 (2024). https://doi.org/10.1007/s00289-023-05015-w

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  • DOI: https://doi.org/10.1007/s00289-023-05015-w

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