A theory for time-dependent solvation structure near solid-liquid interface.

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Abstract

We propose a theory to describe time-dependent solvation structure near solid-liquid interface. Recently, we have developed two-dimensional-reference interaction site model to describe solvation structure near solid-liquid interface at the equilibrium state. In the present study, the theory is extended to treat dynamical aspect of the solvation; site-site Smoluchowski-Vlasov equation and surrogate Hamiltonian description are utilized to deal with the time-dependency. This combination enables us to access a long-time behavior of solvation dynamics. We apply the theory to a model system consisting of an atomistic wall and water solvent, and discuss the hydration structure dynamics near the interface at the molecular-level.

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Details 詳細情報について

  • CRID
    1050001335737391872
  • NII Article ID
    120004770251
  • NII Book ID
    AA00694991
  • ISSN
    10897690
  • HANDLE
    2433/159727
  • Text Lang
    en
  • Article Type
    journal article
  • Data Source
    • IRDB
    • CiNii Articles

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