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Related Experiment Videos

Water clusters in nonpolar cavities.

Subramanian Vaitheeswaran1, Hao Yin, Jayendran C Rasaiah

  • 1National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Building 5, Bethesda, MD 20892-0520, USA.

Proceedings of the National Academy of Sciences of the United States of America
|December 2, 2004
PubMed
Summary

Small nonpolar cavities can trap structured water clusters at equilibrium. Water cluster formation and properties within these cavities depend significantly on cavity size and wall interactions, impacting water penetration.

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Area of Science:

  • Physical Chemistry
  • Computational Chemistry
  • Biophysics

Background:

  • Water clusters exhibit unique structural and thermodynamic properties.
  • Understanding water behavior in confined environments is crucial for various scientific fields.
  • Nonpolar cavities present a unique challenge for water encapsulation due to unfavorable interactions.

Purpose of the Study:

  • To investigate the structure and thermodynamics of water clusters confined in small nonpolar cavities.
  • To determine the factors influencing water filling and cluster formation within these cavities.
  • To explore the implications of these findings on water penetration into biological systems, such as proteins.

Main Methods:

  • Calculation of the grand-canonical partition function term by term.

Related Experiment Videos

  • Molecular simulations to model water-cavity interactions.
  • Analysis of structural and thermodynamic properties of confined water clusters.

    • Main Results:

    • Small nonpolar cavities can be filled with highly structured water clusters at equilibrium.
    • The structural and thermodynamic characteristics of encapsulated water clusters resemble those observed in the gas phase.
    • Water filling is highly sensitive to cavity size and the strength of interactions with the cavity wall.
    • Water penetration into pores can be modulated by subtle changes in cavity polarity and structure.

    Conclusions:

    • Nonpolar cavities can effectively host and stabilize structured water clusters.
    • Cavity properties significantly control water encapsulation, offering a mechanism for modulating water transport.
    • The findings provide insights into water penetration phenomena relevant to protein hydration and other biological processes.