title: 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 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.
authors.affiliation: Department of Physics, Applied Physics, and Astronomy and the Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
authors.forename: Ryan C
authors.initials: RC
authors.lastname: Krafnick
authors.affiliation: Department of Physics, Applied Physics, and Astronomy and the Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, Troy, New York 12180, USA.
authors.forename: Angel E
authors.initials: AE
authors.lastname: García
mesh_terms: D057446:Hydrodynamics; D056004:Molecular Dynamics Simulation