Coupling MD particles to a lattice-Boltzmann fluid through the use of conservative forces

FE Mackay and C Denniston, JOURNAL OF COMPUTATIONAL PHYSICS, 237, 289-298 (2013).

DOI: 10.1016/j.jcp.2012.11.038

We propose a new method for coupling both point and composite MD particles to a lattice-Boltzmann fluid. This coupling is implemented through the use of conservative forces, calculated by assuming elastic collisions between the particles and the fluid, thereby eliminating the need for any adjustable coupling constants. With the implementation of a mass and momentum conserving thermal lattice-Boltzmann method, the fluid acts as a heat bath for the MD particles without the need for external Langevin noise. We demonstrate the effectiveness of this method using a variety of simple, well known flow problems. In addition, by studying the velocity autocorrelation function, we are able to validate the fluctuation-dissipation theorem for the algorithm. (c) 2012 Elsevier Inc. All rights reserved.

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