Periodic Boundary Conditions for Long-time Nonequilibrium Molecular Dynamics Simulations of Incompressible Flows

TL;DR

This paper generalizes Kraynik-Reinelt boundary conditions for long-time nonequilibrium molecular dynamics simulations, enabling stable simulation of complex three-dimensional flows by using multiple remappings of the simulation box.

Contribution

It extends boundary conditions to a broader class of 3D flows using multiple remappings, overcoming previous limitations of time-periodic simulation boxes.

Findings

Enables stable long-time simulations of complex flows.

Applicable to all flows with nondefective flow matrices.

Overcomes previous impossibility of time-periodic simulation boxes for certain flows.

Abstract

This work presents a generalization of the Kraynik-Reinelt (KR) boundary conditions for nonequilibrium molecular dynamics simulations. In the simulation of steady, homogeneous flows with periodic boundary conditions, the simulation box moves with the flow, and it is possible for particle replicas to become arbitrarily close, causing a breakdown in the simulation. The KR boundary conditions avoid this problem for planar elongational flow and general planar mixed flow [J. Chem. Phys 133, 14116 (2010)] through careful choice of the initial simulation box and by periodically remapping the simulation box in a way that conserves replica locations. In this work, the ideas are extended to a large class of three dimensional flows by using multiple remappings for the simulation box. The simulation box geometry is no longer time-periodic (which was shown to be impossible for uniaxial and biaxial stretching flows in the original work by Kraynik and Reinelt [Int. J. Multiphase Flow 18, 1045 (1992)]). The presented algorithm applies to all flows with nondefective flow matrices, and in particular, to uniaxial and biaxial flows.