Custom Flow in Molecular Dynamics

TL;DR

This paper introduces a numerical method to generate external forces that produce desired flow patterns in inertial many-body systems, aiding the study of complex out-of-equilibrium dynamics.

Contribution

A novel custom flow method that constructs external force fields for prescribed system dynamics, validated on Newtonian particle systems.

Findings

Successfully creates slow out-of-equilibrium dynamics.

Prescribes full time evolution between equilibrium states.

Can incorporate thermostat algorithms for temperature control.

Abstract

Driving an inertial many-body system out of equilibrium generates complex dynamics due to memory effects and the intricate relationships between the external driving force, internal forces, and transport effects. Understanding the underlying physics is challenging and often requires carrying out case-by-case analysis. To systematically study the interplay between all types of forces that contribute to the dynamics, a method to generate prescribed flow patterns could be of great help. We develop a custom flow method to numerically construct the external force field required to obtain the desired time evolution of an inertial many-body system, as prescribed by its one-body current and density profiles. We validate the custom flow method in a Newtonian system of purely repulsive particles by creating a slow motion dynamics of an out-of-equilibrium process and by prescribing the full time evolution between two distinct equilibrium states. The method can also be used with thermostat algorithms to control the temperature.