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Unraveling the influencing mechanism of water ingress on the adhesion behavior of poly(dimethylsiloxane)-silica interface: a molecular dynamic study

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Abstract

Water ingress in nanofiller reinforced polymer nanocomposite is usually considered as one of the causes for the interfacial failure between nanofiller and nanocomposite. However, the molecular mechanism for the effects of water on the interfacial adhesion behavior has rarely been studied. In this work, atomic scale interfacial adhesion behavior of silica nanoparticles reinforced poly(dimethylsiloxane) (PDMS) matrix was studied by using molecular dynamics (MD) simulations. Moreover, the influences of silica wettability and terminal groups of PDMS molecules on their interfacial adhesion behavior were also investigated. The results show that the hydrophilic silica has stronger interfacial adhesion force in PDMS matrix with hydroxyl terminated PDMS molecules due to the strong interfacial van der Waals, electrostatic and hydrogen bonds interactions. After water ingress, the invaded water can be adsorbed at the interface and weaken the adhesion strength, especially for the hydroxyl modified silica system. As for the PDMS system with hydroxyl terminated groups, the invaded water molecules are inclined to transport in the PDMS matrix instead of adsorb at the interface. This work provides a new method to investigate the interfacial adhesion behavior of nanofillers in resin matrix at molecular level by using MD simulations, and also proposes some principles to obtain stronger adhesion strength of nanofillers in polymer matrix by tuning their hydrophilicity according to the application environment.

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All data generated and analyzed during this study are included in this published article. The data can be provided if requested.

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Authors and Affiliations

  1. Energy Development Equipment Technology Co. Ltd, CNOOC, Tianjin, 300452, China

    Chuanjing Zhuang

  2. CNOOC (Tianjin) Pipeline Engineering Technology Co., Ltd, Tianjin, 300452, China

    Chuanxu Zhang, Liang Liu, Haifeng Wang, Jun Liu & Xiaojie Du

  3. Tianjin Beihai Oil Human Resources Consulting Service Co., Ltd, Tianjin, 300452, China

    Jun Liu & Xiaojie Du

  4. School of Materials Science and Engineering, Ocean University of China, Qingdao, 266100, China

    Jia Cheng & Wen Li

  5. Tianjin Enterprise Key Laboratory of Subsea Pipeline, Tianjin, 300452, China

    Chuanjing Zhuang, Chuanxu Zhang, Liang Liu, Haifeng Wang, Jun Liu & Xiaojie Du

  6. Cener Tech Key Laboratory of Subsea Pipeline Safety Service and Guarantee Technology, Tianjin, 300452, China

    Chuanjing Zhuang, Chuanxu Zhang, Liang Liu, Haifeng Wang, Jun Liu & Xiaojie Du

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  1. Chuanjing Zhuang
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  8. Wen Li
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Contributions

Chuanjing Zhuang: Investigation, Conceptualization, Visualization, Writing-Original draft; Chuanxu Zhang: Conceptualization, Visualization; Liang Liu: Formal Analysis, Data Curation; Haifeng Wang: Conceptualization, Methodology; Jun Liu: Methodology, Conceptualization; Xiaojie Du: Conceptualization, Methodology; Jia Cheng: Investigation, Data Curation; Wen Li: Supervision, Writing - Review and Editing.

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Correspondence to Wen Li.

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Zhuang, C., Zhang, C., Liu, L. et al. Unraveling the influencing mechanism of water ingress on the adhesion behavior of poly(dimethylsiloxane)-silica interface: a molecular dynamic study. J Coat Technol Res (2024). https://doi.org/10.1007/s11998-023-00886-0

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  • DOI: https://doi.org/10.1007/s11998-023-00886-0

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