Shear viscosity and dielectric constant of liquid acetonitrile

Molecular dynamics has been used to evaluate the predictions for the coefficient of shear viscosity and for the dielectric constant for three-site models of acetonitrile as these properties are import ant when simulating processes in mixtures. The model of Edwards et al. [Mel. Phys. 51, 1141 (1984)] provides a value for the shear viscosity that is close to the experimental value and a value for the dielectric constant that is about 18% less than the experimental value. The model of Jorgensen and Briggs [Mol. Phys. 63, 547 (1988)] provides values that have larger deviations from the experimental values. The model of Edwards ef al. is recommended as the three-site model of acetonitrile to use in simulations of mixtures.