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Optical Kerr effect in supercooled water.

Munir S Skaf1, Milton T Sonoda

  • 1Institute of Chemistry, State University of Campinas, Cedex P. 6154, Campinas-SP, 13084-971, Brazil. skaf@iqm.unicamp.br

Physical Review Letters
|May 21, 2005
PubMed
Summary

Molecular dynamics simulations reveal temperature-dependent optical Kerr effect in water. Structural relaxation times follow a power law in supercooled water, consistent with spectroscopy data.

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Area of Science:

  • Physical Chemistry
  • Condensed Matter Physics
  • Computational Physics

Background:

  • The optical Kerr effect provides insights into the dynamics of liquids.
  • Understanding water's dynamics, especially in supercooled states, is crucial for various scientific fields.
  • Previous studies have explored water's structural relaxation using spectroscopy and simulations.

Purpose of the Study:

  • To investigate the optical Kerr effect in liquid and supercooled water using molecular dynamics simulations.
  • To compare simulation results with experimental time-resolved Kerr spectroscopy data.
  • To analyze the temperature dependence of short-time features and long-time decay of the Kerr response.

Main Methods:

  • Performing molecular dynamics simulations of water at various temperatures.
  • Analyzing the simulated optical Kerr response.
  • Comparing simulation results with experimental data from time-resolved Kerr spectroscopy.
  • Characterizing the relaxation dynamics using stretched exponential functions and power laws.

Main Results:

  • Short-time features (peaks at 15, 60, 160 fs) of the Kerr response show weak temperature dependence.
  • Long-time decay of the Kerr response is accurately described by a stretched exponential.
  • Relaxation times exhibit a power-law relationship with temperature, following (T-T(S))(-gamma) with T(S)=198.3 K and gamma=2.35.
  • Simulation results align well with recent experimental spectroscopy measurements.

Conclusions:

  • Molecular dynamics simulations effectively reproduce the optical Kerr effect in water.
  • The observed power-law behavior of relaxation times provides insights into the structural relaxation dynamics of supercooled water.
  • The study validates the use of molecular dynamics for understanding complex liquid dynamics and supports experimental findings.

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