The shear viscosity of molecular fluids: A calculation by reverse nonequilibrium molecular dynamics

摘要: The reverse nonequilibrium molecular dynamics [F. Muller-Plathe, Phys. Rev. E 49, 359 (1999)] presented for the calculation of shear viscosity Lennard-Jones liquids has been extended to atomistic models liquids. method is improved overcome problems due detailed models. new technique besides a test with fluid, applied on different realistic systems: liquid nitrogen, water, and hexane, in order cover large range interactions systems/architectures. We show that all advantages itemized previously are still valid, it very good efficiency accuracy making competitive.