An improved dissipative coupling scheme for a system of Molecular Dynamics particles interacting with a Lattice Boltzmann fluid
24 Apr 2017
•
Tretyakov Nikita
•
Dünweg Burkhard
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 D\"unweg (J. Chem. Phys...111 (1999) 8225). 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 stability and accuracy, and nevertheless only marginally slower in
terms of execution speed. The second variant is therefore the recommended
implementation.(read more)