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Related Experiment Videos

Structural order in glassy water.

Nicolas Giovambattista1, Pablo G Debenedetti, Francesco Sciortino

  • 1Department of Chemical Engineering, Princeton University, Princeton, New Jersey 08544-5263, USA.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics
|August 11, 2005
PubMed
Summary
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This study quantifies structural order in glassy water using molecular dynamics simulations. Glasses formed by cooling and compression exhibit distinct structural properties, revealing differences beyond simple pair correlations.

Area of Science:

  • Condensed matter physics
  • Physical chemistry
  • Computational materials science

Background:

  • Understanding the structure of glassy water is crucial for various scientific disciplines.
  • Amorphous ices exist in multiple forms, including low-density (LDA) and high-density (HDA) amorphous ice.
  • Molecular dynamics simulations provide a powerful tool to investigate water's complex phase behavior.

Purpose of the Study:

  • To investigate and quantify structural order in glassy water.
  • To differentiate between glasses formed by cooling and compression.
  • To map the structural landscape of amorphous water across different states.

Main Methods:

  • Classical molecular dynamics simulations using the extended simple point charge (SPC/E) water model.

Related Experiment Videos

  • Isochoric cooling and isothermal compression simulations across the glass transition.
  • Quantification of structural order using orientational (Q) and translational (tau) order parameters.

    • Main Results:

    • Both orientational and translational order increase upon cooling water into a glassy state.
    • Glasses formed by cooling and compression occupy distinct regions in the Q-tau order map.
    • Structural differences between cooled and compressed glasses are subtle in pair correlation functions but significant in order parameters.

    Conclusions:

    • The Q-tau order map effectively distinguishes between different amorphous water structures.
    • Cooling and compression lead to fundamentally different glassy water structures.
    • The study provides insights into the complex structural polymorphism of amorphous ices.