No-slip boundary conditions and forced flow in multiparticle collision dynamics

Abstract

Multiparticle collision dynamics (MPCD) is a particle-based fluid simulation technique that is becoming increasingly popular for mesoscale fluid modeling. However, some confusion and conflicting results persist in literature regarding several important methodological details, in particular the enforcement of the no-slip condition and thermostatting in forced flow. These issues persist in simple flows past stationary boundaries, which we exclusively focus on here. We discuss the parametrization of MPCD fluids and its consequences for fluid-solid boundaries in great detail, and show that the method of virtual particles proposed by Lamura et al. and adopted by many others is required only for parameter choices that lead to viscosities dominated by collisional contributions. We test several implementations of the virtual particle method and discuss how to completely eliminate slip at stationary boundaries. We also show that stochastic boundary reflection rules are inherently problematic for forced flow and suggest a possible remedy. Finally, we discuss the most robust way to achieve forced flow and evaluate several thermostatting methods in the process. All discussion is limited to solid objects that do not move as a result of collisions with MPCD particles (i.e., walls). However, the results can be extended to solutes that experience forces and torques due to interactions with MPCD particles (e.g., colloids). The detailed analysis presented for this simple case provides the level of rigor and accuracy to the MPCD method required for the study of more complex systems.