Can the molecular Ornstein-Zernike theory be used to study water under supercritical conditions?

The molecular Ornstein-Zernike (MOZ) theory and Monte Carlo simulations are used to calculate the fluid properties of water for the well-known SPC/E m odel and a recently published polarizable model at four thermodynamic state s. At ambient conditions the MOZ theory significantly underestimates the in ternal energies, the dielectric constants and the heights of the distributi on function peaks. The agreement between simulation and theory considerably improves at supercritical states. The MOZ approach correctly describes the partially connected H bond network at high temperatures, whereas it fails to reproduce the tetrahedral network at ambient conditions. The self-consis tent mean-field (SCMF) treatment is successfully applied to take the effect s of the molecular polarizability into account. We conclude that the MOZ/SC MF method is a fast and well suited tool to study water under supercritical conditions. (C) 2000 Elsevier Science B.V. All rights reserved.