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


Molecular Dynamics Simulations of Nanoparticle Interactions with a Planar Wall: Does Shape Matter?

Andreas Fuchs 1*, David Kauzlaric 2, Andreas Greiner 1, Sauro Succi 3, Jan. G. Korvink 4

1 Laboratory for Simulation, Department of Microsystems Engineering (IMTEK), University of Freiburg, Georges-Kohler-Allee 103, 79110 Freiburg, Germany.
2 School of Soft Matter Research, Freiburg Institute for Advanced Studies, University of Freiburg, Albertstr. 19, 79104 Freiburg, Germany.
3 School of Soft Matter Research, Freiburg Institute for Advanced Studies, University of Freiburg, Albertstr. 19, 79104 Freiburg, Germany; and Istituto Applicazioni Calcolo, CNR, via dei Taurini 9, 00185, Roma, Italy.
4 Laboratory for Simulation, Department of Microsystems Engineering (IMTEK), University of Freiburg, Georges-Kohler-Allee 103, 79110 Freiburg, Germany; and School of Soft Matter Research, Freiburg Institute for Advanced Studies, University of Freiburg, Albertstr. 19, 79104 Freiburg, Germany.

Received 31 October 2011; Accepted (in revised version) 26 January 2012
Available online 29 August 2012
doi:10.4208/cicp.391011.260112s

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 Faxen 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.


Notice: Undefined variable: ams in /var/www/html/issue/abstract/readabs.php on line 163
PACS: 47.85.Dh, 47.11.Mn, 82.70.Dd
Key words: Molecular dynamics simulation, nanoparticle, hydrodynamic interaction.

*Corresponding author.
Email: fuchs@speag.com (A. Fuchs), david.kauzlaric@frias.uni-freiburg.de (D. Kauzlaric), andreas.greiner@imtek.uni-freiburg.de (A. Greiner), succi@iac.cnr.it (S. Succi), jan.korvink@imtek.uni-freiburg.de (J. G. Korvink)
 

The Global Science Journal