Efficient Schmidt number scaling in dissipative particle dynamics

Abstract

Dissipative particle dynamics is a widely used mesoscale technique for the simulation of hydrodynamics (as well as immersed particles) utilizing coarse-grained molecular dynamics. While the method is capable of describing any fluid, the typical choice of the friction coefficient $γ$ and dissipative force cutoff $r_c$ yields an unacceptably low Schmidt number $Sc$ for the simulation of liquid water at standard temperature and pressure. There are a variety of ways to raise $Sc$, such as increasing $γ$ and $r_c$, but the relative cost of modifying each parameter (and the concomitant impact on numerical accuracy) has heretofore remained undetermined. We perform a detailed search over the parameter space, identifying the optimal strategy for the efficient and accuracy-preserving scaling of $Sc$, using both numerical simulations and theoretical predictions. The composite results recommend a parameter choice that leads to a speed improvement of a factor of three versus previously utilized strategies.