Molecular Dynamics Study of Liquid Water

TLDR

The study simulated 216 rigid water molecules at 1 g cm⁻³ using classical molecular dynamics with an effective pair potential that captures key many‑body effects, analyzing static structure and kinetics at 34.3 °C. The model reproduces experimental properties reasonably well, with a 1.06 energy rescaling improving agreement, and reveals a highly strained random hydrogen‑bond network and cooperative diffusion, confirming its realistic representation of liquid water across temperatures.

Abstract

A sample of water, consisting of 216 rigid molecules at mass density 1 gm/cm3, has been simulated by computer using the molecular dynamics technique. The system evolves in time by the laws of classical dynamics, subject to an effective pair potential that incorporates the principal structural effects of many-body interactions in real water. Both static structural properties and the kinetic behavior have been examined in considerable detail for a dynamics ``run'' at nominal temperature 34.3°C. In those few cases where direct comparisons with experiment can be made, agreement is moderately good; a simple energy rescaling of the potential (using the factor 1.06) however improves the closeness of agreement considerably. A sequence of stereoscopic pictures of the system's intermediate configurations reinforces conclusions inferred from the various ``run'' averages: (a) The liquid structure consists of a highly strained random hydrogen-bond network which bears little structural resemblance to known aqueous crystals; (b) the diffusion process proceeds continuously by cooperative interaction of neighbors, rather than through a sequence of discrete hops between positions of temporary residence. A preliminary assessment of temperature variations confirms the ability of this dynamical model to represent liquid water realistically.