Guzowski J, Cichocki B, Wajnryb E, Abade G C
Max-Planck-Institut für Metallforschung, Heisenbergstr. 3, D-70569 Stuttgart, Germany.
J Chem Phys. 2008 Mar 7;128(9):094502. doi: 10.1063/1.2837296.
The short-time self-diffusion coefficient of a sphere in a suspension of rigid rods is calculated in first order in the rod volume fraction phi. For low rod concentrations, the correction to the Einstein diffusion constant of the sphere due to the presence of rods is a linear function of phi with the slope alpha proportional to the equilibrium averaged mobility diminution trace of the sphere interacting with a single freely translating and rotating rod. The two-body hydrodynamic interactions are calculated using the so-called bead model in which the rod of aspect ratio p is replaced by a stiff linear chain of touching spheres. The interactions between spheres are calculated using the multipole method with the accuracy controlled by a multipole truncation order and limited only by the computational power. A remarkable accuracy is obtained already for the lowest truncation order, which enables calculations for very long rods, up to p=1000. Additionally, the bead model is checked by filling the rod with smaller spheres. This procedure shows that for longer rods the basic model provides reasonable results varying less than 5% from the model with filling. An analytical expression for alpha as a function of p is derived in the limit of very long rods. The higher order corrections depending on the applied model are computed numerically. An approximate expression is provided, valid for a wide range of aspect ratios.
计算了球体在刚性棒悬浮液中的短时自扩散系数,该计算是在棒体体积分数(\phi)的一阶近似下进行的。对于低棒体浓度,由于棒体的存在,球体的爱因斯坦扩散常数的修正量是(\phi)的线性函数,其斜率(\alpha)与球体与单个自由平移和旋转的棒体相互作用时的平衡平均迁移率减小迹线成正比。使用所谓的珠子模型计算两体流体动力学相互作用,在该模型中,纵横比为(p)的棒体被一串相互接触的刚性球体所取代。球体之间的相互作用采用多极方法计算,其精度由多极截断阶数控制,且仅受计算能力限制。对于最低截断阶数,已经获得了很高的精度,这使得能够对非常长的棒体进行计算,直至(p = 1000)。此外,通过用较小的球体填充棒体来检验珠子模型。该过程表明,对于较长的棒体,基本模型提供的合理结果与填充模型的结果相差不到(5%)。在非常长的棒体的极限情况下,推导出了(\alpha)作为(p)的函数的解析表达式。取决于所应用模型的高阶修正通过数值计算得到。提供了一个近似表达式,该表达式在很宽的纵横比范围内有效。