Improved simulation of liquid water by molecular dynamics

  title={Improved simulation of liquid water by molecular dynamics},
  author={Frank H. Stillinger and Aneesur Rahman},
  journal={Journal of Chemical Physics},
Molecular dynamics calculations on a classical model for liquid water have been carried out at mass density 1 g/cm3 and at four temperatures. The effective pair potential employed is based on a four‐charge model for each molecule and represents a modification of the prior ``BNS'' interaction. Results for molecular structure and thermodynamic properties indicate that the modification improves the fidelity of the molecular dynamics simulation. In particular, the present version leads to a density… 
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A theory of the dielectric polarization of polar substances
  • A. D. Buckingham
  • Physics
    Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences
  • 1956
With the aid of classical statistical mechanics, a general expression for the static dielectric constant is derived. It is found, as in earlier work, that the dielectric constant is dependent upon