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Interfacial adhesion of a grafted polymer on a cellulose surface: a first-principles study

Journal of Materials Science volume 56, pages 3589–3599 (2021)Cite this article

Abstract

This paper presents the first-principles investigation on interfacial adhesive strength between grafted polymer and cellulose. Focusing on maleic anhydride-grafted polypropylene, which is expected to be used in various applications including automobiles, a simple interfacial model was constructed under a local tensile loading condition. Then the stress–strain relation, deformation of molecular structure and breaking process were discussed. From comparison of mechanical responses among three chemically possible bonding configurations, it was clarified that the monoester bond exhibited higher interfacial strength than the diester bond. We also found that controlling the bonding configuration can improve the interface strength by about 50% compared to when primary OH groups react to form ester bonds. It was proved that this first-principles calculation model was effective for the definitive design and development of chemical modification of nanocellulose.

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Authors and Affiliations

  1. Department of Mechanical Engineering, Osaka Institute of Technology, 5-16-1 Omiya, Asahi-ku, Osaka, 535-8585, Japan

    Yasutomo Uetsuji & Souta Higuchi

  2. Forestry and Forest Products Research Institute, 1 Matsunosato, Tsukuba, Ibaraki, 305-8687, Japan

    Kazushige Murayama

  3. Faculty of Agriculture, Shizuoka University, 836 Ohya Suruga-ku, Shizuoka, 422-8529, Japan

    Kenji Aoki

Authors
  1. Yasutomo Uetsuji
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  2. Souta Higuchi
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  3. Kazushige Murayama
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  4. Kenji Aoki
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Correspondence to Yasutomo Uetsuji.

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Uetsuji, Y., Higuchi, S., Murayama, K. et al. Interfacial adhesion of a grafted polymer on a cellulose surface: a first-principles study. J Mater Sci 56, 3589–3599 (2021). https://doi.org/10.1007/s10853-020-05463-z

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  • DOI: https://doi.org/10.1007/s10853-020-05463-z