Volume 13, Issue 3
Molecular Dynamics Simulations of Nanoparticle Interactions with a Planar Wall: Does Shape Matter?

Andreas Fuchs, David Kauzlaric, Andreas Greiner, Sauro Succi & Jan. G. Korvink

Commun. Comput. Phys., 13 (2013), pp. 900-915.

Published online: 2013-03

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  • Abstract

We investigate the hydrodynamic interactions of spherical colloidal nano particles and nano tetrahedra near a planar wall by means of molecular dynamics (MD) simulations of rigid particles within an all-atom solvent. For both spherical and nano-tetrahedral particles, we find that the parallel and perpendicular components of the local diffusion coefficient and viscosity, show good agreement with hydrodynamic theory of Faxe´n and Brenner. This provides further evidence that low perturbations from sphericality of a nanoparticle’s shape has little influence on its local diffusive behaviour, and that for this particular case, the continuum theory fluid dynamics is valid even down to molecular scales.


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@Article{CiCP-13-900, author = {Andreas Fuchs, David Kauzlaric, Andreas Greiner, Sauro Succi and Jan. G. Korvink}, title = {Molecular Dynamics Simulations of Nanoparticle Interactions with a Planar Wall: Does Shape Matter?}, journal = {Communications in Computational Physics}, year = {2013}, volume = {13}, number = {3}, pages = {900--915}, abstract = {

We investigate the hydrodynamic interactions of spherical colloidal nano particles and nano tetrahedra near a planar wall by means of molecular dynamics (MD) simulations of rigid particles within an all-atom solvent. For both spherical and nano-tetrahedral particles, we find that the parallel and perpendicular components of the local diffusion coefficient and viscosity, show good agreement with hydrodynamic theory of Faxe´n and Brenner. This provides further evidence that low perturbations from sphericality of a nanoparticle’s shape has little influence on its local diffusive behaviour, and that for this particular case, the continuum theory fluid dynamics is valid even down to molecular scales.


}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.391011.260112s}, url = {http://global-sci.org/intro/article_detail/cicp/7257.html} }
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