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Thermal decomposition mechanism of poly(dimethyldiallylammonium chloride)

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Abstract

The thermal decomposition mechanism of polydimethyldiallylammonium chloride (PDMDAAC) was studied innovatively. The bond breaking sequence of PDMDAAC in thermal environment was evaluated by quantum chemical calculation, then thermal decomposition mechanisms of PDMDAAC were speculated which were clarified by TG-DSC-MS and FTIR. The TG-DSC curves showed PDMDAAC has two stages of thermal decomposition. B3LYP/6-31G* method was used to calculate the Ea (activate energy of the bond breaking) of each type of the bonds breaking. The simulation results indicated that C–N was the most easily broken bond in the cyclic five member ring, and the evaluated Ea was 184.23 kJ mol−1. The results illustrated that TG-DSC-MS and FTIR spectra verify the hypothesis that the ring C–N bond breaks firstly. The main gas products in the two stages of PDMDAAC thermal decomposition are NH2Cl and CH4, C2H2, C3H8, respectively.

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Data availability statement

All data included in this study are available upon request by contact with the corresponding author.

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Acknowledgements

The authors are thankful for the financial support from the National Natural Science Foundation of China 51503100 and 21377054.

Funding

National Natural Science Foundation of China (51503100 and 21377054).

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Authors and Affiliations

  1. The Department of Pharmaceuticals and Fine Chemicals Engineering, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing, 210094, People’s Republic of China

    Xu Jia, Jiao Xie, Xinhua Zhan, Xuedong Gong & Yuejun Zhang

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  1. Xu Jia
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  2. Jiao Xie
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  3. Xinhua Zhan
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Correspondence to Xu Jia or Yuejun Zhang.

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Jia, X., Xie, J., Zhan, X. et al. Thermal decomposition mechanism of poly(dimethyldiallylammonium chloride). J Therm Anal Calorim 147, 4589–4596 (2022). https://doi.org/10.1007/s10973-021-10860-w

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