SHEAR VISCOSITY OF POLAR FLUIDS - MOLECULAR-DYNAMICS CALCULATIONS OF WATER

The shear viscosity of water at 303.15 K is calculated for the extende d 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 e lectrostatic forces in a noncubic simulation box under shear are used in conjunction with box dynamics to evaluate the Coulombic interaction s. At the state point studied, the shear viscosity of SPC/E water is f ound to be 6.6+/-0.8x10(-4) Pa s, which is about 18% less than the exp erimental value. (C) 1996 American Institute of Physics.