Simulation of Polyelectrolytes in Solution Using Dissipative Particle Dynamics in the Grand Canonical Ensemble: Interaction Strength and Salt Effects

We have studied a bulk electrolyte, and polyelectrolyte solutions with surfactants or multivalent salt with the explicit presence of counterions and solvent molecules by means of the mesoscopic dissipative particle dynamics (DPD) method in the Grand Canonical ensemble. The electrostatic interactions are calculated using the Ewald sum method and the structure of the fluid is analyzed through the radial distribution function between charged particles. The results are in very good agreement with those reported in the literature using a different method for the calculation of the electrostatic forces, and with those obtained using DPD in the canonical ensemble. We also studied the salt dependent conformation of polyelectrolyte solutions as a function of the solvent quality, and analyzed the electrostatic interaction strength dependence of dilute flexible polyelectrolytes in solution. For the complex systems mentioned above, the electrostatic interactions and the solvent quality play a key role in understanding phenomena that do not occur in noncharged systems.
Comment: Sended to the Journal of Chemnical Physics