Temperature dependence on structure and self-diffusion of water: A molecular dynamics simulation study using SPC/E model

Abstract

In this study, molecular dynamics simulations of SPC/E (extended simple point charge) model have been carried out in the canonical NVT ensemble over the range of temperatures 300 to 550 K with and without Ewald summation. The quaternion method was used for the rotational motion of the rigid water molecule. Radial distribution functions gOO(r), gOH(r), and gHH(r) and self-diffusion coefficients D for SPC/E water were determined at 300-550 K and compared to experimental data. The temperature dependence on the structural and diffusion properties of SPC/E water was discussed.