On Finite Size Effects, Ensemble Choice and Force Influence in Dissipative Particle Dynamics Simulations

Abstract

The influence of finite size effects, choice of statistical ensemble and contribution of the forces in numerical simulations using the dissipative particle dynamics (DPD) model are revisited here. Finite size effects in stress anisotropy, interfacial tension and dynamic viscosity are computed and found to be minimal with respect to other models. Additionally, the choice of ensemble is found to be of fundamental importance for the accurate calculation of properties such as the solvation pressure, especially for relatively small systems. Lastly, the contribution of the random, dissipative and conservative forces that make up the DPD model in the prediction of properties of simple liquids such as the pressure is studied as well. Some tricks of the trade are provided, which may be useful for those carrying out high-performance numerical simulations using the DPD model.