Hydrodynamics from dynamical non-equilibrium MD

TL;DR

This paper reviews a dynamical non-equilibrium molecular dynamics (D-NEMD) approach that allows for the simulation of complex initial conditions and non-equilibrium phenomena, demonstrated through interface relaxation between immiscible liquids.

Contribution

It introduces a method to simulate non-equilibrium states with complex initial conditions, extending atomistic simulation capabilities beyond traditional approaches.

Findings

Method generates unbiased results for non-equilibrium relaxation.

Applicable to complex initial conditions involving macroscopic observables.

Demonstrated on interface relaxation between immiscible liquids.

Abstract

We review a dynamical approach to non-equilibrium MD (D-NEMD). We show how, using a proper simulation setup, is possible to treat interesting cases in which the initial condition is a stationary non-equilibrium state produced by a suitable dynamical system. We then extend the class of non-equilibrium phenomena that can be studied by atomistic simulations to the case of complex initial conditions consisting in assigning a macroscopic value of a scalar or vector observable or a field. We illustrate the functioning of this method by applying it to the relaxation of an interface between two immiscible liquids. We have shown that our method generate unbiased results while this might not be the case for the often used short time average approach.