Simulation of high Schmidt number fluids with dissipative particle dynamics: Parameter identification and robust viscosity evaluation
Nunzia Lauriello, J. Kondracki, Antonio Buffo, Gianluca Boccardo, Mounir Bouaifi, Martin Lı́sal, Daniele Marchisio
Abstract
Dissipative particle dynamics (DPD) is a widely used coarse-grained technique for the simulation of complex fluids. Although the method is capable of describing the hydrodynamics of any fluid, the common choice of DPD parameters, such as friction coefficient γ, dissipative cutoff radius rcD, coarse-graining factor Nm and weighting function exponent s, unrealistically leads to the simulation of liquid water with a low Schmidt number Sc at standard pressure and temperature. In this work we explored the influence of these parameters, finding the set of parameters needed to properly simulate liquid water. Particular attention was devoted to the numerical techniques to calculate the transport properties from equilibrium simulations, especially in the calculation of the viscosity, comparing the most commonly adopted techniques and formulating a recipe that can be used for further investigations.