An improved dissipative coupling scheme for a system of Molecular Dynamics particles interacting with a Lattice Boltzmann fluid

Nikita Tretyakov, Burkhard Dünweg

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We consider the dissipative coupling between a stochastic Lattice Boltzmann (LB) fluid and a particle-based Molecular Dynamics (MD) system, as it was first introduced by Ahlrichs and Dünweg (1999). The fluid velocity at the position of a particle is determined by interpolation, such that a Stokes friction force gives rise to an exchange of momentum between the particle and the surrounding fluid nodes. For efficiency reasons, the LB time step is chosen as a multiple of the MD time step, such that the MD system is updated more frequently than the LB fluid. In this situation, there are different ways to implement the coupling: Either the fluid velocity at the surrounding nodes is only updated every LB time step, or it is updated every MD step. It is demonstrated that the latter choice, which enforces momentum conservation on a significantly shorter time scale, is clearly superior in terms of temperature stability and accuracy, and nevertheless only marginally slower in terms of execution speed. The second variant is therefore the recommended implementation.

Original languageEnglish
Pages (from-to)102-108
Number of pages7
JournalComputer Physics Communications
Publication statusPublished - 1 Jul 2017


  • Fluid–particle coupling
  • Lattice Boltzmann
  • Molecular Dynamics

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