Computational Biophysics, University of Twente, P.O. Box 217, 7500 AE, Enschede, The Netherlands.
J Chem Phys. 2011 Sep 14;135(10):104902. doi: 10.1063/1.3633701.
We investigate the shear-induced structure formation of colloidal particles dissolved in non-Newtonian fluids by means of computer simulations. The two investigated visco-elastic fluids are a semi-dilute polymer solution and a worm-like micellar solution. Both shear-thinning fluids contain long flexible chains whose entanglements appear and disappear continually as a result of Brownian motion and the applied shear flow. To reach sufficiently large time and length scales in three-dimensional simulations with up to 96 spherical colloids, we employ the responsive particle dynamics simulation method of modeling each chain as a single soft Brownian particle with slowly evolving inter-particle degrees of freedom accounting for the entanglements. Parameters in the model are chosen such that the simulated rheological properties of the fluids, i.e., the storage and loss moduli and the shear viscosities, are in reasonable agreement with experimental values. Spherical colloids dispersed in both quiescent fluids mix homogeneously. Under shear flow, however, the colloids in the micellar solution align to form strings in the flow direction, whereas the colloids in the polymer solution remain randomly distributed. These observations agree with recent experimental studies of colloids in the bulk of these two liquids.
我们通过计算机模拟研究了溶解在非牛顿流体中的胶体粒子在剪切作用下的结构形成。所研究的两种粘弹性流体是半稀聚合物溶液和蠕虫状胶束溶液。两种剪切变稀的流体都含有长而灵活的链,这些链由于布朗运动和施加的剪切流而不断出现和消失。为了在具有多达 96 个球形胶体的三维模拟中达到足够大的时间和长度尺度,我们采用响应粒子动力学模拟方法,将每个链建模为具有缓慢演变的粒子间自由度的单个软布朗粒子,以考虑缠结。模型中的参数选择使得流体的模拟流变性质,即储能模量和损耗模量以及剪切粘度,与实验值相符。在静止流体中分散的球形胶体均匀混合。然而,在剪切流作用下,胶束溶液中的胶体沿流动方向排列成串,而聚合物溶液中的胶体则随机分布。这些观察结果与最近关于这两种液体中胶体的实验研究一致。