화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.114, No.21, 7274-7285, 2010
Mesoscale Modeling of Polyelectrolyte Brushes with Salt
We report dissipative particle dynamics (DPD) simulations of a polyelectrolyte brush under athermal solvent conditions. The electrostatic interactions are calculated using the particle particle particle-mesh (PPPM) method with charges distributed over the particles. The polymer heads, counterions, co-ions, and solvent particles are modeled explicitly. The DID simulations show a dependence of the brush height on the grafting density and the charge fraction that is typical of the nonlinear osmotic brush regime. We report the effect of the addition of salt on the structural properties of the brush. In the case of a polyelectrolyte brush with a high surface coverage, the simulations reproduce the transition between the nonlinear osmotic brush regime where the thickness of the brush is independent of the salt concentration and the salted regime where the brush height decreases weakly with the salt concentration.