Patel N, Egorov S A
Department of Chemistry, University of Virginia, Charlottesville, Virginia 22901, USA.
J Chem Phys. 2004 Sep 8;121(10):4987-97. doi: 10.1063/1.1778671.
We present a density functional theory study of colloidal interactions in a concentrated polymer solution. The colloids are modeled as hard spheres and polymers are modeled as freely jointed tangent hard sphere chains. Our theoretical results for the polymer-mediated mean force between two dilute colloids are compared with recent simulation data for this model. Theory is shown to be in good agreement with simulation. We compute the colloid-colloid potential of mean force and the second virial coefficient, and analyze the behavior of these quantities as a function of the polymer solution density, the polymer chain length, and the colloid/polymer bead size ratio.
我们展示了对浓聚合物溶液中胶体相互作用的密度泛函理论研究。胶体被建模为硬球,聚合物被建模为自由连接的相切硬球链。我们将两个稀胶体之间聚合物介导的平均力的理论结果与该模型最近的模拟数据进行了比较。结果表明理论与模拟结果吻合良好。我们计算了平均力的胶体 - 胶体势和第二维里系数,并分析了这些量随聚合物溶液密度、聚合物链长度以及胶体/聚合物珠子尺寸比的变化情况。