Shear viscosity of polar fluids: Molecular dynamics calculations of water

Abstract

The shear viscosity of water at 303.15 K is calculated for the extended simple point charge (SPC/E) model of Berendsen et al. [J. Phys. Chem. 91, 6269 (1987)] using both equilibrium and nonequilibrium molecular dynamics (NEMD) methods. Reciprocal space sums to handle long-range electrostatic forces in a noncubic simulation box under shear are used in conjunction with box dynamics to evaluate the Coulombic interactions. At the state point studied, the shear viscosity of SPC/E water is found to be 6.6±0.8×10−4 Pa s, which is about 18% less than the experimental value.