Nonequilibrium molecular dynamics approaches to transport properties and non-Newtonian fluid rheology

Abstract

We review nonequilibrium and equilibrium molecular dynamics methods for computing transport coefficients (shear viscosity, thermal conductivity, and diffusivity) of or fluids from a knowledge of pair interactions between molecules. We describe the application of the nonequilibrium methods to predicting transport properties in many systems of industrial interest and to the understanding of fundamental aspects of polymer rheology