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Related Experiment Videos

High density amorphous ices: disordered water towards close packing.

A Marco Saitta1, Thierry Strässle, Gwenaëlle Rousse

  • 1Physique des Milieux Condensés, CNRS-UMR 7602, B77, Université Pierre et Marie Curie, F-75252 Paris, France. ms@pmc.jussieu.fr

The Journal of Chemical Physics
|October 30, 2004
PubMed
Summary
This summary is machine-generated.

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Researchers used molecular dynamics to study amorphous ice structure under pressure. Dense amorphous ice shows distorted tetrahedral geometry, suggesting a trend towards disordered close-packed structures at high pressures.

Area of Science:

  • Condensed matter physics
  • Materials science
  • Physical chemistry

Background:

  • Amorphous ice exists in various forms with different densities.
  • Understanding its structure under pressure is crucial for various scientific fields.
  • Previous experimental studies have provided limited structural data at high pressures.

Purpose of the Study:

  • To investigate the structural evolution of amorphous ice under high pressure using molecular dynamics simulations.
  • To compare simulation results with experimental data for validation.
  • To elucidate the geometric changes in amorphous ice as density increases.

Main Methods:

  • Molecular dynamics simulations at 160 K.
  • Calculation of the oxygen-oxygen radial distribution function, g(OO)(r).

Related Experiment Videos

  • Analysis of orientational distributions to characterize tetrahedral geometry.

    • Main Results:

    • Simulated amorphous ice structure at rho=1.51 g/cm(3) closely matches experimental neutron diffraction data.
    • Structural modifications under compression are continuous up to rho=1.90 g/cm(3).
    • Dense amorphous ice exhibits significant distortions in tetrahedral geometry.

    Conclusions:

    • The study validates molecular dynamics as a tool for studying amorphous ice under pressure.
    • High-density amorphous ice displays a structural trend towards disordered close-packed arrangements.
    • Pressure-induced structural changes in amorphous ice are continuous and lead to significant geometric distortions.