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Spin Transfer in Polymer Degradation of Abnormal Linkage

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Abstract

The degradation of polymer materials plays an important role in production and life. In this work, the degradation mechanism of poly-α-methylstyrene (PAMS) tetramers with abnormal linkage was investigated by using density functional theory (DFT). Calculated results indicate that the head-to-head and the tail-to-tail reactions needed to overcome the energy barriers are about 0.15 eV and about 1.26 eV, respectively. The broken C–C bond at the unsaturated end of the chain leads to the dissociation of alpha-methylstyrene (AMS) monomers one by one. Furthermore, the analyses of bond characteristics are in good agreement with the results of energy barriers. In addition, the spin population analysis presents an interesting net spin transfer process in depolymerization reactions. We hope that the current theoretical results provide useful help to understand the degradation mechanism of polymers.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (under Grant Numbers 11374004 and 11304131) and the Science and Technology Development Program of Jilin Province of China (20150519021JH). Z. W. also acknowledges the Fok Ying Tung Education Foundation (142001) and the High Performance Computing Center of Jilin University.

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Authors and Affiliations

  1. Institute of Atomic and Molecular Physics, Jilin University, Changchun, 130012, China

    Tianrong Yu, Chuanjin Tian, Xizhe Liu, Jia Wang, Yang Gao & Zhigang Wang

  2. Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Jilin University, Changchun, 130012, China

    Tianrong Yu, Chuanjin Tian, Xizhe Liu, Jia Wang, Yang Gao & Zhigang Wang

  3. School of Material Science and Engineering, Jingdezhen Ceramic Institute, Jingdezhen, 333001, China

    Chuanjin Tian

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  1. Tianrong Yu
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  6. Zhigang Wang
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Correspondence to Zhigang Wang.

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Yu, T., Tian, C., Liu, X. et al. Spin Transfer in Polymer Degradation of Abnormal Linkage. J. Electron. Mater. 46, 3933–3937 (2017). https://doi.org/10.1007/s11664-016-4904-8

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