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Analytic potential for water: a Monte Carlo study

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  • Degrève, Léo
  • Blum, L.

Abstract

We have recently studied by Monte Carlo computer simulation a potential function for liquid water that is tractable analytically. This potential is a modification of the BBL potential with an additional octopolar interaction term. This potential consisted of a hard core plus electrostatic and short range orientational terms. In the present study we introduce a modification in which the repulsive spherical core is softened by means of an exponential term. The atom-atom pair correlation functions for oxygen-oxygen, oxygen-hydrogen and hydrogen-hydrogen obtained for this new potential are in excellent agreement with the neutron scattering experiments.

Suggested Citation

  • Degrève, Léo & Blum, L., 1996. "Analytic potential for water: a Monte Carlo study," Physica A: Statistical Mechanics and its Applications, Elsevier, vol. 224(3), pages 550-557.
    • Handle: RePEc:eee:phsmap:v:224:y:1996:i:3:p:550-557
    DOI: 10.1016/0378-4371(95)00418-1
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