Wani Yashraj M, Kovakas Penelope Grace, Nikoubashman Arash, Howard Michael P
Institute of Physics, Johannes Gutenberg University Mainz, Staudingerweg 7, 55128, Mainz, Germany.
Department of Chemical Engineering, Auburn University, Auburn, Alabama 36849, USA.
Soft Matter. 2024 May 15;20(19):3942-3953. doi: 10.1039/d4sm00271g.
We determine the long-time self-diffusion coefficient and sedimentation coefficient for suspensions of nanoparticles with anisotropic shapes (octahedra, cubes, tetrahedra, and spherocylinders) as a function of nanoparticle concentration using mesoscale simulations. We use a discrete particle model for the nanoparticles, and we account for solvent-mediated hydrodynamic interactions between nanoparticles using the multiparticle collision dynamics method. Our simulations are compared to theoretical predictions and experimental data from existing literature, demonstrating good agreement in the majority of cases. Further, we find that the self-diffusion coefficient of the regular polyhedral shapes can be estimated from that of a sphere whose diameter is the average of their inscribed and circumscribed sphere diameters.
我们使用中尺度模拟，确定了具有各向异性形状（八面体、立方体、四面体和球柱体）的纳米颗粒悬浮液的长时间自扩散系数和沉降系数，该系数是纳米颗粒浓度的函数。我们对纳米颗粒使用离散粒子模型，并使用多粒子碰撞动力学方法考虑纳米颗粒之间溶剂介导的流体动力学相互作用。我们将模拟结果与现有文献中的理论预测和实验数据进行了比较，结果表明在大多数情况下吻合良好。此外，我们发现规则多面体形状的自扩散系数可以根据直径为其内切球和外接球直径平均值的球体的自扩散系数来估算。
