Dynamic approach to nonequilibrium molecular dynamics

Abstract

We discuss the Nonequilibrium Molecular Dynamics techniques as applied to the study of transport coefficients. We underscore the features that are unique to such methods. We discuss the linear response regime and the convenient choices of perturbations. The subtraction technique is introduced and discussed. We report calculations on the shear viscosity, and show how NEMD performs in this case. The shear-rate dependence of the viscosity of a simple fluid is computed. Our results match with an analytic dependence ν(ε{lunate})≈ 1.29-0.013ε{lunate}2. © 1988.