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Biophys Chem. 2003 Sep;105(2-3):449-59.

A simple analytical model of water.

Author information

  • 1Department of Chemical Engineering and Institute for Theoretical Chemistry, The University of Texas at Austin, Austin, TX 78712, USA. truskett@che.utexas.edu


Water is an unusual liquid. It expands upon freezing, has minima in its volume, heat capacity, and isothermal compressibility with temperature, and shows signs of a first-order phase transition when supercooled. These anomalies disappear at high pressures. We review a recent analytical theory that predicts water's thermal properties and the main features of its phase diagram, including multiple crystalline phases and a fluid-fluid transition in the supercooled liquid. It also predicts a fragile-to-strong crossover in supercooled water's temperature-dependent relaxation processes. The theory is based on a simplified model for how triplets of waters interact via hydrogen bonds, steric repulsions, and dispersion attractions. It is designed to give simple insights into the microscopic origins of water's properties.

[PubMed - indexed for MEDLINE]
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