Efficient Schmidt number scaling in dissipative particle dynamics.

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 rc 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 rc, 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.