An improved dissipative coupling scheme for a system of Molecular Dynamics particles interacting with a Lattice Boltzmann fluid
arXiv:1610.02733 · doi:10.1016/j.cpc.2017.03.009
Abstract
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 (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.
arXiv comment16 pages, 6 figures
References in corpus (13)
- Numerical Simulations of Particulate Suspensions via a Discretized Boltzmann Equation Part I. Theoretical Foundation
- Numerical Simulations of Particulate Suspensions via a Discretized Boltzmann Equation Part II. Numerical Results
- Simulation of a Single Polymer Chain in Solution by Combining Lattice Boltzmann and Molecular Dynamics
- Inertial effects in three dimensional spinodal decomposition of a symmetric binary fluid mixture: A lattice Boltzmann study
- Lattice Boltzmann simulations of soft matter systems
- Steady-state hydrodynamic instabilities of active liquid crystals: Hybrid lattice Boltzmann simulations
- Fluctuating lattice Boltzmann
- Static and dynamic properties of the interface between a polymer brush and a melt of identical chains
- Statistical Mechanics of the Fluctuating Lattice Boltzmann Equation
- Mesoscopic simulations of the counterion-induced electroosmotic flow - a comparative study
- A unified operator splitting approach for multi-scale fluid-particle coupling in the lattice Boltzmann method
- A fluctuating lattice-Boltzmann method with improved Galilean invariance
- Progress in the Understanding of the Fluctuating Lattice Boltzmann Equation