Mesoscale simulations of diffusion and sedimentation in shape-anisotropic nanoparticle suspensions
arxiv(2024)
摘要
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 average of their inscribed and circumscribed sphere
diameters.
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