The structure of water from 25°C to 457°C:: comparison between neutron scattering and molecular simulation

The microstructure of water as predicted by four rather different water intermolecular potential models, two flexible (BJH and SPC-mTR) and two polarizable (TIP4P-FQ and PPC), is compared against the corresponding newest neutron scattering data in a wide range of state conditions. The purpose of this study is to assess the reliability of current, more complex potential models for the simulation of water at high temperature, and consequently, to gain some insight into the impact of flexibility and polarizability on the thermodynamic and structural properties as a function of state conditions. The comparison clearly indicates the superiority of polarizable over (simply) flexible water models to properly describe structure and polarization (enhancement of the molecular dipole over that of the monomer), (C) 2000 Elsevier Science B.V. All rights reserved.