Temperature Error Reduction of DPD Fluid by Using Partitioned Runge-Kutta Time Integration Scheme

Abstract

This study puts emphasis on reducing the temperature error of dissipative particle dynamics (DPD) fluid by directly applying a minimal-stage third-order partitioned Runge-Kutta (PRK3) method to the time integration, which does not include any of additional governing equations and change in the DPD thermostat formulation. The error is estimated based on the average values of both kinetic and configurational temperatures. The result shows that the errors in both temperatures errors are greatly reduced by using the PRK3 scheme as comparing them to those of previous studies. Additionally, the comparison among three different PRK3 schemes demonstrates our recent findings that the symplecticity conservation of the system is important to reduce the temperature error of DPD fluid especially for large time increments. The computational efficiencies are also estimated for the PRK3 scheme as well as the existing ones. It was found from the estimation that the simulation using the PRK3 scheme is more than twice as efficient as those using the existing ones. Finally, the roles of both kinetic and configurational temperatures as error indicators are discussed by comparing them to the velocity autocorrelation function and the radial distribution function. It was found that the errors of these temperatures involve different characteristics, and thus both temperatures should be taken into account to comprehensively evaluate the numerical error of DPD.