title: Electrostatic Interactions in Dissipative Particle Dynamics: Toward a Mesoscale Modeling of the Polyelectrolyte Brushes.
abstract: We report mesoscopic simulations of bulk electrolytes and polyelectrolyte brushes using the dissipative particle dynamics (DPD) method. The calculation of the electrostatic interactions is carried out using both the Ewald summation method and the particle-particle particle-mesh technique with charges distributed over the particles. The local components of the pressure tensor are calculated using the Irving and Kirkwood, and the method of planes and mechanical equilibrium is demonstrated. The profiles of the normal component of the pressure tensor are shown to be similar for both the Ewald and particle-particle particle-mesh methods for a single polyelectrolyte brush. We show that the PPPM method with the MOP technique is the appropriate choice for simulations of this type. The mesoscale modeling of a strongly stretched polylectrolyte brush formed by strong charged polymer chains at a high grafting density shows that the polyelectrolyte follows the nonlinear osmotic regime, as expected from the calculation of the Gouy-Chapman length and the dimensionless Manning ratio.
authors.affiliation: Laboratoire de Thermodynamique et Interactions Moléculaires, FRE CNRS 3099, Université Blaise Pascal, 63177 Aubière Cedex, France, and Unilever Research, Port Sunlight, Bebington, Wirral CH63 3JW, U.K.
authors.forename: Cyrille
authors.initials: C
authors.lastname: Ibergay
authors.affiliation: Laboratoire de Thermodynamique et Interactions Moléculaires, FRE CNRS 3099, Université Blaise Pascal, 63177 Aubière Cedex, France, and Unilever Research, Port Sunlight, Bebington, Wirral CH63 3JW, U.K.
authors.forename: Patrice
authors.initials: P
authors.lastname: Malfreyt
authors.affiliation: Laboratoire de Thermodynamique et Interactions Moléculaires, FRE CNRS 3099, Université Blaise Pascal, 63177 Aubière Cedex, France, and Unilever Research, Port Sunlight, Bebington, Wirral CH63 3JW, U.K.
authors.forename: Dominic J
authors.initials: DJ
authors.lastname: Tildesley