Physical properties of liquid water by molecular dynamics simulations

Abstract

We Calculate the temperature dependence of the thermodynamic, structural and dynamic properties of the simple point-charge model, SPC/E, water. We compute for the first time the infinite-frequency shear modulus and the shear viscosity of the model water. The self-diffusion coefficients are approximately twice the experimental value and the shear viscosities are correspondingly about half the experimental value, indicating that the model is under-estimating the strength of hydrogen-bond formation within the liquid.