Jose Prasanth P, Szamel Grzegorz
Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523, USA.
J Chem Phys. 2007 Sep 21;127(11):114905. doi: 10.1063/1.2768941.
We use Brownian dynamics computer simulations to investigate the structure of a semidilute polymer solution undergoing a steady, uniform shear flow. We find that the contributions to structure factor from intra- and interchain correlations, which cancel each other almost completely for an equilibrium semidilute solution, are modified in different ways by the shear flow. Incomplete cancellation of these contributions leads to anisotropic patterns that resemble those observed in light scattering experiments on sheared semidilute solutions [Wu et al., Phys. Rev. Lett. 66, 2408 (1991)]. For small wave vectors the structure factor change is dominated by the interchain contribution. We also monitor the distortion of the pair correlation function and show that for small distances it is dominated by the intrachain contribution. Finally, we investigate nonlinear shear viscosity and find that, like the short-distance part of the distortion of the pair correlation function, it is predominantly of intrachain origin.
我们使用布朗动力学计算机模拟来研究处于稳定、均匀剪切流中的半稀聚合物溶液的结构。我们发现,对于平衡半稀溶液几乎完全相互抵消的链内和链间相关性对结构因子的贡献,在剪切流作用下以不同方式被改变。这些贡献未完全抵消导致出现各向异性图案,类似于在对剪切半稀溶液进行的光散射实验中观察到的图案[Wu等人,《物理评论快报》66, 2408 (1991)]。对于小波矢,结构因子的变化主要由链间贡献主导。我们还监测了对关联函数的畸变,并表明对于小距离,它主要由链内贡献主导。最后,我们研究了非线性剪切粘度,发现与对关联函数畸变的短距离部分一样,它主要源于链内。