Study of a central force model for liquid water by molecular dynamics

Abstract

The simulation technique of molecular dynamics has been used to investigate a central-force model for liquid water at 22 °C and 1 g/cm3. In this model, the same atomic pair potentials are used both for intramolecular and intermolecular interactions. Atomic pair correlation functions and velocity autocorrelation functions have been computed. The results demonstrate that stable, nonlinear, vibrating molecules are present, and that they form a random hydrogen-bond network of the type usually attributed to water. These exploratory calculations suggest that small modifications in the central potentials V HH, VOH, and VOO would produce a more faithful representation of real water. Copyright © 1975 American Institute of Physics.