A novel method for analyzing energy relaxation in condensed phases using nonequilibrium molecular dynamics simulations: Application to the energy relaxation of intermolecular motions in liquid water

Takuma Yagasaki, Shinji Saito

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

We present a novel method to investigate energy relaxation processes in condensed phases using nonequilibrium molecular dynamics simulations. This method can reveal details of the time evolution of energy relaxation like two-color third-order IR spectroscopy. Nonetheless, the computational cost of this method is significantly lower than that of third-order response functions. We apply this method to the energy relaxation of intermolecular motions in liquid water. We show that the intermolecular energy relaxation in water is characterized by four energy transfer processes. The structural changes of the liquid associated with the energy relaxation are also analyzed by the nonequilibrium molecular dynamics technique.

Original languageEnglish
Article number184503
JournalJournal of Chemical Physics
Volume134
Issue number18
DOIs
Publication statusPublished - May 14 2011
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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