Local stress tensor calculation by the method-of-plane in microscopic systems with macroscopic flow: A formulation based on the velocity distribution function

Abstract

In this work, we developed a calculation method of local stress tensor applicable to non-equilibrium molecular dynamics (NEMD) systems, which evaluates the macroscopic momentum advection and the kinetic term of the stress in the framework of the Method-of-Plane (MoP), in a consistent way to guarantee the mass and momentum conservation. From the relation between the macroscopic velocity distribution function and the microscopic molecular passage across a fixed control plane, we derived a method to calculate the basic properties of the macroscopic momentum conservation law including the density, the velocity, the momentum flux, and the two terms of the stress tensor, i.e., the interaction and the kinetic terms, defined on a surface with a finite area. Any component of the streaming velocity can be obtained on a control surface, which enables the separation of the kinetic momentum flux into the advection and stress terms in the framework of MoP, and this enables strict satisfaction of the mass and momentum conservation for an arbitrary closed control volume (CV) set in NEMD systems. We validated the present method through the extraction of the density, velocity, and stress distributions in a quasi-one-dimensional steady-state Couette flow system and in a quasi-2D steady-state NEMD system with a moving contact line. We showed that with the present MoP, in contrast to the volume average method, the conservation law was satisfied even for a CV set around the moving contact line, which was located in a strongly inhomogeneous region.