Coupling Lattice Boltzmann and Molecular Dynamics models for dense fluids

TL;DR

This paper introduces a hybrid simulation model combining Lattice Boltzmann and Molecular Dynamics methods to efficiently study dense fluid flows, validated through liquid argon flow simulations.

Contribution

It presents a novel coupling approach using an iterative Schwarz domain decomposition for dense fluid simulations, enabling decoupled time and length scales.

Findings

Successful validation with liquid argon flow simulations

Comparable results to existing hybrid algorithms

Accurate interface velocity and gradient exchange

Abstract

We propose a hybrid model, coupling Lattice Boltzmann and Molecular Dynamics models, for the simulation of dense fluids. Time and length scales are decoupled by using an iterative Schwarz domain decomposition algorithm. The MD and LB formulations communicate via the exchange of velocities and velocity gradients at the interface. We validate the present LB-MD model in simulations of flows of liquid argon past and through a carbon nanotube. Comparisons with existing hybrid algorithms and with reference MD solutions demonstrate the validity of the present approach.