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Water under pressure

Schwegler1, Galli, Gygi

  • 1Lawrence Livermore National Laboratory, P.O. Box 808, Livermore, California 94550, USA.

Physical Review Letters
|October 6, 2000
PubMed
Summary
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High pressure and temperature alter water structure, weakening hydrogen bonds and changing oxygen coordination. Simulations show no dissociation near freezing point, offering new data for experiments.

Area of Science:

  • Physical Chemistry
  • Materials Science

Background:

  • Understanding water's behavior under extreme conditions is crucial for various scientific fields.
  • Previous studies have explored water's phase transitions and structural changes at high pressures.

Purpose of the Study:

  • To investigate the structural and hydrogen bonding changes in water under high pressure using first-principles molecular dynamics.
  • To explore the nondissociative regime of water at 10 GPa and 600 K.

Main Methods:

  • First-principles molecular dynamics simulations.
  • Analysis of hydrogen bonding, oxygen-oxygen coordination, and electronic density of states.

Main Results:

  • Water at 10 GPa and 600 K shows significant structural alterations compared to ambient conditions.

Related Experiment Videos

  • No appreciable molecular dissociation was observed, but hydrogen bonding weakened.
  • Increased oxygen atom coordination and notable changes in electronic states near the Fermi level were identified.

    • Conclusions:

    • High pressure significantly modifies water's structure and hydrogen bond network without dissociation near its freezing point.
    • The study provides valuable structural data for validating future experimental findings on pressurized water.