Dissipative particle dynamics for systems with high density of charges: Implementation of electrostatic interactions

摘要

In this work, we study the question of how to introduce electrostatic interactions in dissipative particle dynamics (DPD) method in order to correctly reproduce the properties of systems with high density of charges, including those with inhomogeneous charge distribution. To this end, we formulate general requirements for the electrostatic force in DPD and propose a new functional form of the force which suits better for satisfying these requirements than the previously used ones. In order to verify the proposed model, we study the problem of a single polyelectrolyte chain collapse and compare the results with molecular dynamics (MD) simulations in which the exact Coulomb force is used. We show that an excellent quantitative agreement between MD and DPD models is observed if the length parameter D of the proposed electrostatic force is chosen properly; the recommendations concerning the choice of this parameter value are given based on the analysis of a polyelectrolyte chain collapse behavior. Finally, we demonstrate the applicability of DPD with the proposed electrostatic force to studying microphase separation phenomenon in polyelectrolyte melts and show that the same values of D as in the case of single chain collapse should be used, thus indicating universality of the model. Due to the charge correlation attraction, a long-range order in such melts can be observed even at zero Flory-Huggins parameter. Published by AIP Publishing.