Mesoscale simulations of diffusion and sedimentation in shape-anisotropic nanoparticle suspensions

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Yashraj M. Wani - , Johannes Gutenberg University Mainz (Author)
  • Penelope Grace Kovakas - , Auburn University (Author)
  • Arash Nikoubashman - , Chair of Theory of Bioinspired Polymers, Leibniz Institute of Polymer Research Dresden, TUD Dresden University of Technology (Author)
  • Michael P. Howard - , Auburn University (Author)

Abstract

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.

Details

Original languageEnglish
Pages (from-to)3942-3953
Number of pages12
JournalSoft matter
Volume20
Issue number19
Publication statusPublished - 26 Apr 2024
Peer-reviewedYes

External IDs

PubMed 38669202

Keywords