Laboratoire de Thermodynamique et Interactions Moléculaires, Clermont Université, Université Blaise Pascal, CNRS, UMR 6272, LTIM, F-63177 Aubiere, BP 10448, F-63000 Clermont-Ferrand.
J Phys Chem B. 2010 Jun 3;114(21):7274-85. doi: 10.1021/jp9115832.
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 beads, counterions, co-ions, and solvent particles are modeled explicitly. The DPD 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.
我们报告了在热溶剂条件下的聚电解质刷的耗散粒子动力学（DPD）模拟。静电相互作用通过在粒子上分布电荷的粒子-粒子-格子（PPPM）方法进行计算。聚合物珠、抗衡离子、共离子和溶剂粒子被明确地建模。DPD 模拟显示出刷高与接枝密度和电荷分数的依赖性，这是典型的非线性渗透压刷区。我们报告了盐的添加对刷结构性质的影响。在具有高表面覆盖率的聚电解质刷的情况下，模拟再现了在非线性渗透压刷区中刷的厚度与盐浓度无关的转变，以及在盐化区中刷高随盐浓度弱降低的转变。
