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

Publikation: Beitrag in FachzeitschriftForschungsartikelBeigetragenBegutachtung

Beitragende

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

OriginalspracheEnglisch
Seiten (von - bis)3942-3953
Seitenumfang12
FachzeitschriftSoft matter
Jahrgang20
Ausgabenummer19
PublikationsstatusVeröffentlicht - 26 Apr. 2024
Peer-Review-StatusJa

Externe IDs

PubMed 38669202

Schlagworte