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

Abstract

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