Simulations of ice and liquid water over a range of temperatures using thefluctuating charge model

The temperature dependence of the thermodynamic and dynamical properties of liquid water using the polarizable fluctuating charge (FQ) model is presen ted. The properties of ice Ih, both for a perfect lattice with no thermal d isorder and at a temperature of 273 K, are also presented. In contrast to n onpolarizable models, the FQ model has a density maximum of water near 277 K. For ice, the model has a dipole moment of the perfect lattice of 3.05 De bye, in good agreement with a recent induction model calculation. The simul ations at 273 K and the correct density find that thermal motion decreases the average dipole moment to 2.96 D. The liquid state dipole moment is less than the ice value and decreases with temperature. (C) 2001 American Insti tute of Physics.