Properties of Polyelectrolyte Solutions Using Electrostatic Dissipative Particle Dynamics in the Grand Canonical Ensemble
F. Alarcón Oseguera [1+2], A. Gama Goicochea [2], E. Pérez [1]

[1] Instituto de Fisica, Universidad Autonoma de San Luis Potosi, Alvaro Obregon 64, San Luis Potosi, Mexico, [2] Centro de Investigacion en Polimeros, COMEX Group, Marcos Achar Lobaton 2, 55885 Tepexpan, Edo. de Mexico, Mexico

Abstract: We have studied a bulk electrolyte, and polyelectrolyte.surfactant solutions 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 solutions confined by walls and analyzed the salt.dependent conformation of dilute flexible polyelectrolytes in solution. For the complex systems mentioned above, the electrostatic interactions play a key role in understanding phenomena that do not occur in noncharged systems. Therefore, the inclusion of these interactions is essential to capture phenomena such as polyelectrolyte.surfactants aggregates. The implications and further applications of this work are presented too.