Origin of Different Molecular Kinetics in Condensed-Phase Systems

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  • 凝縮系の分子ダイナミクス，多様性の起源にせまる
  • ギョウシュクケイ ノ ブンシ ダイナミクス,タヨウセイ ノ キゲン ニ セマル

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Abstract

<p>Molecular kinetics in condensed phase systems varies from species to species: some show rapid change, but others are slower. However, while the nature of this process is vital for understanding various molecular phenomena, the underlying mechanism remains unclear. Our recent study where molecular dynamics simulations were conducted for LiCl, NaCl, KCl, and CsCl in water revealed the origin of different rate constants for the ion-pair dissociation process. Analysis of the free-energy landscape with a solvent reaction coordinate showed that the differences in the ion-pair dissociation rates arose predominantly from the variation in solvent-state distribution between the ion pairs. The formation of a water-bridging configuration was identified as a key step in this process. This understanding will contribute to future explorations of many other molecular events such as surface water exchange and protein–ligand dissociation.</p>

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  • Butsuri

    Butsuri 75 (2), 90-95, 2020-02-05

    The Physical Society of Japan

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