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

Published online by Cambridge University Press:  03 June 2015

Andreas Fuchs ,
David Kauzlarić ,
Andreas Greiner ,
Sauro Succi  and
Jan. G. Korvink
Andreas Fuchs*
Affiliation:
Laboratory for Simulation, Department of Microsystems Engineering (IMTEK), University of Freiburg, Georges-Köhler-Allee 103, 79110 Freiburg, Germany
David Kauzlarić*
Affiliation:
School of Soft Matter Research, Freiburg Institute for Advanced Studies, University of Freiburg, Albertstr. 19, 79104 Freiburg, Germany
Andreas Greiner*
Affiliation:
Laboratory for Simulation, Department of Microsystems Engineering (IMTEK), University of Freiburg, Georges-Köhler-Allee 103, 79110 Freiburg, Germany
Sauro Succi*
Affiliation:
School of Soft Matter Research, Freiburg Institute for Advanced Studies, University of Freiburg, Albertstr. 19, 79104 Freiburg, Germany Istituto Applicazioni Calcolo, CNR, via dei Taurini 9, 00185, Roma, Italy
Jan. G. Korvink*
Affiliation:
Laboratory for Simulation, Department of Microsystems Engineering (IMTEK), University of Freiburg, Georges-Köhler-Allee 103, 79110 Freiburg, Germany School of Soft Matter Research, Freiburg Institute for Advanced Studies, University of Freiburg, Albertstr. 19, 79104 Freiburg, Germany
*
Corresponding author.Email:fuchs@speag.com
Email:david.kauzlaric@frias.uni-freiburg.de
Email:andreas.greiner@imtek.uni-freiburg.de
Email:succi@iac.cnr.it
Email:jan.korvink@imtek.uni-freiburg.de
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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.

Keywords

47.85.Dh47.11.Mn82.70.DdMolecular dynamics simulationnanoparticlehydrodynamic interaction

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Type
Research Article
Information
Communications in Computational Physics , Volume 13 , Issue 3 , March 2013 , pp. 900 - 915
Copyright
Copyright © Global Science Press Limited 2013

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