Molecular dynamics lattice gas equilibrium distribution function for Lennard-Jones particles

TL;DR

This paper develops a new equilibrium distribution function for lattice Boltzmann methods derived from molecular dynamics data, using a Poisson weighted sum of Gaussians to better model particle displacements across different regimes.

Contribution

It introduces a novel equilibrium distribution function based on a Poisson weighted sum of Gaussians, improving the modeling of particle displacements in lattice Boltzmann simulations.

Findings

The new distribution function aligns better with molecular dynamics data.

It outperforms the single Gaussian approximation in transitional regimes.

The approach enhances the fundamental understanding of lattice Boltzmann equilibrium states.

Abstract

The molecular dynamics lattice gas method maps a molecular dynamics simulation onto a lattice gas using a coarse-graining procedure. This is a novel fundamental approach to derive the lattice Boltzmann method by taking a Boltzmann average over the molecular dynamics lattice gas. A key property of the lattice Boltzmann method is the equilibrium distribution function, which was originally derived by assuming that the particle displacements in the molecular dynamics simulation are Boltzmann distributed. However, we recently discovered that a single Gaussian distribution function is not sufficient to describe the particle displacements in a broad transition regime between free particles and particles undergoing many collisions in one time step. In a recent publication, we proposed a Poisson weighted sum of Gaussians which shows better agreement with the molecular dynamics data. We derive a lattice Boltzmann equilibrium distribution function from the Poisson weighted sum of Gaussians model and compare it to a measured equilibrium distribution function from molecular dynamics data and to an analytical approximation of the equilibrium distribution function from a single Gaussian probability distribution function.