Pandav Gunja, Pryamitsyn Victor, Ganesan Venkat
McKetta Department of Chemical Engineering, The University of Texas at Austin , Austin, Texas 78712, United States.
Langmuir. 2015 Nov 17;31(45):12328-38. doi: 10.1021/acs.langmuir.5b02885. Epub 2015 Nov 4.
We employ an extension of the single chain in mean field simulation method to study mixtures of charged particles and uncharged polymers. We examine the effect of particle charge, polymer concentration, and particle volume fraction on the resulting particle aggregates. The structures of aggregates were characterized using particle-particle radial distribution functions and cluster size distributions. We observe that the level of aggregation between particles increases with increasing particle volume fraction and polymer concentration and decreasing particle charge. At intermediate regimes of particle volume fraction and polymer concentrations, we observe the formation of equilibrium clusters with a preferred size. We also examined the influence of manybody effects on the structure of a charged particle-polymer system. Our results indicate that the effective two-body approximation overpredicts the aggregation between particles even at dilute particle concentrations. Such effects are thought to be a consequence of the interplay between the respective manybody effects on the depletion and electrostatic interactions.
我们采用单链平均场模拟方法的扩展来研究带电粒子与不带电聚合物的混合物。我们考察了粒子电荷、聚合物浓度和粒子体积分数对所得粒子聚集体的影响。使用粒子 - 粒子径向分布函数和簇尺寸分布来表征聚集体的结构。我们观察到，粒子间的聚集程度随着粒子体积分数和聚合物浓度的增加以及粒子电荷的减少而增加。在粒子体积分数和聚合物浓度的中间区域，我们观察到形成了具有优选尺寸的平衡簇。我们还研究了多体效应对带电粒子 - 聚合物系统结构的影响。我们的结果表明，即使在稀粒子浓度下，有效的两体近似也会高估粒子间的聚集。这种效应被认为是各自多体效应在耗尽和静电相互作用之间相互作用的结果。
