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 Faxén 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 = {}, 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 Faxén 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} }
TY - JOUR T1 - Molecular Dynamics Simulations of Nanoparticle Interactions with a Planar Wall: Does Shape Matter? JO - Communications in Computational Physics VL - 3 SP - 900 EP - 915 PY - 2013 DA - 2013/03 SN - 13 DO - http://dor.org/10.4208/cicp.391011.260112s UR - https://global-sci.org/intro/article_detail/cicp/7257.html KW - AB -

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 Faxén 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.

Andreas Fuchs, David Kauzlaric, Andreas Greiner, Sauro Succi & Jan. G. Korvink. (2020). Molecular Dynamics Simulations of Nanoparticle Interactions with a Planar Wall: Does Shape Matter?. Communications in Computational Physics. 13 (3). 900-915. doi:10.4208/cicp.391011.260112s
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