Molecular Simulation on Efect of Introduction of Photo-dissociable Protecting Groups on Mechanical and Hydrolysis Properties of PLA

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  • TANAKA Mototsugu
    Department of Mechanical Engineering, College of Engineering, Kanazawa Institute of Technology
  • ABE Shun-ichiro
    Graduate School of Engineering, Kanazawa Institute of Technology
  • NOHARA Yuta
    Department of Mechanical Engineering, College of Engineering, Kanazawa Institute of Technology
  • SETO Naoki
    Department of Mechanical Engineering, College of Engineering, Kanazawa Institute of Technology
  • SAITO Hiroshi
    Department of Mechanical Engineering, College of Engineering, Kanazawa Institute of Technology
  • KIMPARA Isao
    Research Laboratory for Integrated Technological Systems, Kanazawa Institute of Technology

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Other Title
  • 光解離性保護基の導入が PLAの力学特性・加水分解特性に及ぼす影響に関する分子シミュレーション
  • ヒカリ カイリセイ ホゴキ ノ ドウニュウ ガ PLA ノ リキガク トクセイ ・ カスイブンカイ トクセイ ニ オヨボス エイキョウ ニ カンスル ブンシ シミュレーション

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Abstract

The purpose of this study was the clarification of mechanisms where the introduction of photo-dissociable protecting groups affects mechanical and hydrolysis properties of PLA, by combination of experiments and molecular simulation, aiming to obtain a guideline to design the optimum introduction condition. First, the mechanism of decreasing in elastic modulus of PLA by introduction of protecting groups was discussed using a molecular dynamics simulation. As a result, it was suggested that the deflection of helical molecular structure of PLA is one of the main reasons. Secondary, the change in introduction efficiency of protecting groups was experimentally evaluated using a FT-IR. Here, the temperature of introduction process and the amount of protecting groups was varied. In addition, its mechanism was discussed based on a molecular orbital calculation. As results, it was suggested that the introduction efficiency of protecting groups into carboxyl end groups of PLA is determined by the relation between the total energy of the reaction field and the activation energy between protecting groups and reaction sites, resulting in elucidation of existing range of the optimum introduction condition.

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