The Dielectric Constant of the TIP4P and SPC Point Charge Models for Water at Ordinary and High Temperatures

Abstract

We report results for the dielectric constant of TIP4P and SPC water from Monte Carlo simulations at elevated temperatures. The dielectric constants from these simulations, which are much less time-consuming than those carried out at room temperature, can nevertheless be reliably extrapolated to room temperature. We find that the temperature-dependence of the Kirkwood g-factor, g_k, of the TIP4P model is qualitatively the same as that of real water.

Key Words:

• Dielectric constant
• high temperature
• water
• point charge models
• Monte Carlo simulation