Custom Flow in Molecular Dynamics

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.

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Cited by in corpus (8)

• Power functional theory for many-body dynamics
• Perspective: How to overcome dynamical density functional theory
• Perspective: New directions in dynamical density functional theory
• Neural force functional for non-equilibrium many-body colloidal systems
• Reduced-variance orientational distribution functions from torque sampling
• Fluid flow inside slit-shaped nanopores: the role of surface morphology at the molecular scale
• Shear and bulk acceleration viscosities in simple fluids
• Dynamic Decay and Superadiabatic Forces in the van Hove Dynamics of Bulk Hard Sphere Fluids