Lattice Boltzmann versus Molecular Dynamics simulation of nano-hydrodynamic flows

TL;DR

This study compares Molecular Dynamics and Lattice Boltzmann simulations of nano-hydrodynamic flows, demonstrating that LB can quantitatively replicate MD results when properly mapped, supporting multiscale modeling.

Contribution

It shows that LB simulations can accurately reproduce MD results for nano-hydrodynamic flows through proper unit mapping, aiding multiscale modeling efforts.

Findings

LB reproduces MD velocity fields quantitatively

Proper unit mapping is essential for accurate LB-MD comparison

Supports multiscale simulation applications

Abstract

A fluid flow in a simple dense liquid, passing an obstacle in a two-dimensional thin film geometry, is simulated by Molecular Dynamics (MD) computer simulation and compared to results of Lattice Boltzmann (LB) simulations. By the appropriate mapping of length and time units from LB to MD, the velocity field as obtained from MD is quantitatively reproduced by LB. The implications of this finding for prospective LB-MD multiscale applications are discussed.