Nonequilibrium Molecular Dynamics Simulation of Shear Viscosity of Polar Liquids

摘要: Nonequilibrium molecular dynamics (NEMD) simulations were performed on model polar fluids representing acetone, propyl chloride, formamide, and dimethyl formamide. The purposes of the study (1) to test further a recently developed method for applying Ewald sum treatment long-range forces NEMD with Lees–Edwards boundary conditions, (2) effect different constituent groups their partial charges upon fluid viscosity, (3) examine relative magnitudes van der Waals coulombic contributions viscosity. new worked well, producing simulated viscosities all four that in good agreement correlated experimental data. Generally, predicted without significantly low exhibited an incorrect density dependence. While methyl chloride's viscosity is due primarily dispersion interactions, interactions contribute substantially other three fluids, particularly at higher densities.