Structure－Property Relationship Analysis of Phenolic Resins Using Molecular Dynamics Simulation

DOI
  • Yasuyuki Shudo
    * Corporate Engineering Center, Sumitomo Bakelite Co., Ltd.
  • Atsushi Izumi
    * Corporate Engineering Center, Sumitomo Bakelite Co., Ltd.
  • Katsumi Hagita
    Department of Applied Physics, National Defense Academy of Japan
  • Mitsuhiro Shibayama
    Neutron Science and Technology Center, Comprehensive Research Organization for Science and Society

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Other Title
  • 分子シミュレーションを用いたフェノール樹脂の 構造－物性相関解析

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<p>Atomistic molecular dynamics (MD) simulations were performed to atomistically understand the structureproperty relationships of crosslinked phenolic resins. Network structures were constructed and characterized by MD simulations using a pseudo-reaction algorithm, and the constructed network structures were validated by chemical structure, molecular weight, and structure factor. Uniaxial deformation was performed on the hardened network to study the relationship between elastic modulus and atomic interactions at small strains and the fracture behavior of the network at large strains. Quasielastic neutron scattering and atomistic MD simulations were also used to study the diffusion dynamics of methanol confined in highly cross-linked phenolic resins.</p>

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