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Related Experiment Video

Updated: Dec 23, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Algorithm to implement unsteady jump boundary conditions within the lattice Boltzmann method.

Badr Kaoui1

  • 1Biomechanics and Bioengineering Laboratory, Université de Technologie de Compiègne, CNRS, 60200, Compiègne, France. badr.kaoui@utc.fr.

The European Physical Journal. E, Soft Matter
|April 19, 2020
PubMed
Summary

A new algorithm simplifies implementing unsteady jump boundary conditions in lattice Boltzmann methods (LBM) for mass transfer problems. This method accurately models concentration discontinuities across membranes and handles complex moving boundaries.

Keywords:
Flowing matter: Nonlinear Physics and Mesoscale Modeling

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Area of Science:

  • Computational fluid dynamics
  • Biophysics
  • Chemical engineering

Background:

  • Mass transfer across membranes is crucial in biological and industrial processes.
  • Modeling concentration discontinuities and resistance at membrane interfaces presents computational challenges.
  • Existing lattice Boltzmann methods (LBM) require robust algorithms for unsteady jump boundary conditions.

Purpose of the Study:

  • To develop and validate a novel algorithm for implementing unsteady jump boundary conditions within the LBM framework.
  • To enable accurate simulation of solute transport across membranes with discontinuous concentration profiles.
  • To extend LBM capabilities for handling complex geometries and moving boundaries in mass transfer problems.

Main Methods:

  • An algorithm was developed to incorporate unsteady jump boundary conditions into the LBM.
  • The algorithm was integrated into an existing LBM code for solute diffusion and advection.
  • The immersed boundary method was combined with the LBM algorithm to handle deformable and moving boundaries.

Main Results:

  • The proposed algorithm successfully implements unsteady jump boundary conditions in LBM.
  • Simulations recovered analytical solutions in the limiting case of planar membranes.
  • The method demonstrated the ability to simulate controlled solute release from stationary and moving particles with arbitrary geometries.

Conclusions:

  • The developed algorithm provides a simple and effective method for simulating mass transfer with discontinuous concentrations using LBM.
  • The approach is versatile, capable of handling complex, dynamic boundary conditions.
  • This work offers a valuable tool for studying solute transport in various scientific and engineering applications.