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Updated: Jul 15, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Published on: September 17, 2021

Coupling lattice Boltzmann and molecular dynamics models for dense fluids.

A Dupuis¹, E M Kotsalis, P Koumoutsakos

¹Computational Laboratory, ETH, Zurich CH-8092, Switzerland.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|May 16, 2007

Summary

We developed a hybrid lattice Boltzmann-molecular dynamics model to simulate dense fluids. This novel approach accurately models fluid flow around carbon nanotubes, offering a validated method for complex simulations.

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Area of Science:

Computational physics
Fluid dynamics
Materials science

Background:

Simulating dense fluids requires models that capture both macroscopic and microscopic behaviors.
Bridging disparate time and length scales in fluid simulations presents a significant challenge.
Existing hybrid models may have limitations in efficiency or accuracy.

Purpose of the Study:

To introduce a novel hybrid model coupling lattice Boltzmann (LB) and molecular dynamics (MD) for dense fluid simulations.
To address the challenge of decoupled time and length scales in multi-physics simulations.
To validate the proposed LB-MD model for complex fluid-structure interaction scenarios.

Main Methods:

Coupling of lattice Boltzmann (LB) and molecular dynamics (MD) models.
Utilizing an iterative Schwarz domain decomposition algorithm for scale decoupling.
Inter-model communication via exchange of velocities and velocity gradients at the interface.

Main Results:

Successful simulation of two- and three-dimensional flows of liquid argon.
Validation of the hybrid LB-MD model in scenarios involving flow past and through a carbon nanotube.
Demonstrated accuracy through comparisons with existing hybrid algorithms and reference MD solutions.

Conclusions:

The proposed hybrid LB-MD model is a valid and effective approach for simulating dense fluids.
The domain decomposition strategy successfully decouples time and length scales.
This method offers a promising tool for studying complex fluid dynamics in nano-confined systems.