Coupling Lattice Boltzmann and Molecular Dynamics models for dense fluids

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.

14 pages, 5 figures

References in corpus (2)

• Continuum-particle hybrid coupling for mass, momentum and energy transfers in unsteady fluid flow
• USHER: an algorithm for particle insertion in dense fluids

Cited by in corpus (8)

• Implementation of on-site velocity boundary conditions for D3Q19 lattice Boltzmann
• A Lifting Relation from Macroscopic Variables to Mesoscopic Variables in Lattice Boltzmann Method: Derivation, Numerical Assessments and Coupling Computations Validation
• Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces
• Lattice Boltzmann simulations capture the multiscale physics of soft flowing crystals
• Interface learning in fluid dynamics: statistical inference of closures within micro-macro coupling models
• Numerical extraction of a macroscopic pde and a lifting operator from a lattice Boltzmann model
• Multiscale Hybrid Modeling of Proteins in Solvent: SARS-CoV2 Spike Protein as test case for Lattice Boltzmann -- All Atom Molecular Dynamics Coupling
• Hybrid LBM-FVM and LBM-MCM Methods for Fluid Flow and Heat Transfer Simulation