Thermodynamic and structural aspects of the potential energy surface of simulated water

  • Starr F
  • Sastry S
  • La Nave E
 et al. 
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Abstract

The properties of potential energy surface (PES) basins in the configuration space of the simple point change (SPC/E) model of water were investigated. The PES of model liquid provided most obvious connection between the configurational component of the partition function and the system dynamics at low temperatures. The minima sampled by the liquid by quenches from equilibrium configurations were located to study the dynamics of the model. These minima were used to calculate the temperature dependence and density dependence of basin energy, degeneracy, and shape. In configurational entropy an unusual density dependence was found, but the temperature dependence of the minima was similar to simple liquids.

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Authors

  • F.W. Starr

  • S. Sastry

  • E. La Nave

  • A. Scala

  • H.E. Stanley

  • F. Sciortino

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