Transport Properties of Super‐cooled Water: A Molecular Dynamics Simulation Study Using SPC/E Model

Abstract

In this study, molecular dynamics simulations of a water model, SPC/E (extended simple point charge), are carried out in the canonical ensemble over the temperature range 243–273 K with Ewald summation. Radial distribution functions g OO (r), g OH (r), and g HH (r) at 268 K and the transport properties (self‐diffusion coefficients D, viscosities η, and thermal conductivities λ) at 243–273 K for SPC/E water are evaluated and compared with experimental data. The temperature dependence of the transport properties of SPC/E water is discussed.