可動な架橋点を持つ網目の粗視化分子動力学シミュレーション

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  • 保田 侑亮
    （国研）産業技術総合研究所　機能材料コンピュテーショナルデザイン研究センター　ソフトマテリアルシミュレーションチーム

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  • Coarse-grained Molecular Dynamics Simulations of Networks with Dynamic Crosslinks

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<p>The dynamics of the crosslinking points greatly influences the structure and mechanical properties of the cross-linked polymeric materials. Slide-ring gels and dynamic bond elastomers are known to have dynamic cross-links which can slide along the chain, and dissociate and re-associate, respectively, and those elastomers exhibit unique mechanical properties such as softness and toughness for slide-ring gels, and toughness, degradability, and self-healing properties for dynamic bond elastomers. In spite of the important role of the mobile cross-linking points, the motion of the cross-links can not be observed via experiments, and the relationship between the structure, dynamics and properties are unclear. Then we performed coarse-grained molecular dynamics simulations to solve those problems. In this paper, we introduce our approach using coarse-grained molecular dynamics simulations to clarify the structure-dynamics-properties relationship of networks having dynamic cross-links, using slide-ring gels and dynamic bond elastomers as examples.</p>

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