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

19 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
JournalThe Journal of Chemical Physics
Volume134
Issue number18
DOIs
Publication statusPublished - May 14 2011
Externally publishedYes

Fingerprint

Molecular Dynamics Simulation
Molecular dynamics
molecular dynamics
Water
Computer simulation
Liquids
Relaxation processes
liquids
Energy transfer
water
Infrared spectroscopy
simulation
Color
energy
Energy Transfer
Costs
Spectrum Analysis
Costs and Cost Analysis
energy transfer
costs

ASJC Scopus subject areas

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

Cite this

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AB - 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.

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