Hostname: page-component-848d4c4894-2xdlg Total loading time: 0 Render date: 2024-06-29T06:18:02.408Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

[1]Kneller, G. R. and Sutmann, G.Hinsen, K.Mass and size effects on the memory function of tracer particles. Journal of Chemical Physics, 118:5283–5286,2003.Google Scholar
[2]Einstein, A.On the theory of brownian movement. Ann. Phys., 19:371–381,1906.Google Scholar
[3]Zwanzig, R.Nonequilibrium Statistical Mechanics. Oxford University Press, Oxford, 2001.Google Scholar
[4]Landau, L.D. and Lifschitz, E.M.Hydrodynamik. Akademie-Verlag, Berlin, 5th edition, 1971.Google Scholar
[5]Zhang, Zhenli and Glotzer, Sharon C.Self-assembly of patchy particles. Nano Letters, 4:1407–1413,2004.Google Scholar
[6]Zhang, Z., A.S. Keys, Chen, T., and Glotzer, S.C.Self-assembly of patchy particles into diamond structures through molecular mimicry. Langmuir, 21:11547–11551,2005.Google Scholar
[7]Maenosono, S., Dushkin, C.D., and Yamaguchi, Y.Direct measurement of the viscous force between two spherical particles trapped in a thin wetting. Colloid & Polymer Science, 277:993–996,1999.Google Scholar
[8]Wu, B., Ho, A., Moldovan, N., and Espinosa, H. D.Direct deposition and assembly of gold colloidal particles using a nanofountain probe. Langmuir, 23:9120–9123,2007.CrossRefGoogle ScholarPubMed
[9]Rohrbach, A.Observing secretory granules with a multiangle evanescent wave microscope. Biophysical Journal, 78:2641V2654,2000.Google Scholar
[10]Rohrbach, A., Kress, H., and Stelzer, E.H.K.Three-dimensional tracking of small spheres in focused laser beams: influence of the detection angular aperture. Optics Letters, 28:411–413, 2003.Google Scholar
[11]Rohrbach, A., Tischer, C., Neumayer, D., Florin, E.L., and Stelzer, E.H.K.Trapping and tracking a local probe with a photonic force microscope. Review of Scientific Instruments, 75:2197–2210,2004.Google Scholar
[12]Kohale, S. C. and Kharea, R.Molecular dynamics simulation study of friction force and torque on a rough spherical particle. Journal of Chemical Physics, 132:234706-(7), 2010.Google Scholar
[13]Faxen, H.Der Widerstand gegen die Bewegung einer starren Kugel in einer zahen Flussigkeit, die zwischen zwei parallelen ebenen Wanden eingeschlossen ist. Annalen der Physik, 373:89–119,1922.Google Scholar
[14]Brenner, HowardThe slow motion of a sphere through a viscous fluid towards a plane surface. Chemical Engineering Science, 16(3-4):242–251,1961.Google Scholar
[15]Happel, J. and Brenner, H.Low Reynolds number hydrodynamics. kluwer, 1983.Google Scholar
[16]Berenshot, J.W., Tas, N.R., Jansen, H.V., and Elwenspoek, M.Chemically anisotropic single-chrystalline silicon nanotetrahedra. Nanotechnology, 20:475302-(7), 2009.Google Scholar
[17]Elwenspoek, M., Abelmann, L., Berenschot, E., Honschoten, J. van, Jansen, H., and Tas, N.Self-assembly of (sub-)micron particles into supermaterials. Journal of Micromechanics and Microengineering, 20:064001-(28), 2010.CrossRefGoogle Scholar
[18]Vergeles, Maxim, Keblinski, Pawel, Koplik, Joel, and Banavar, Jayanth R.Stokes drag at the molecular level. Phys. Rev. Lett., 75:232–235, Jul 1995.Google Scholar
[19]Challa, Sivakumar R. and Swol, Frank vanMolecular simulations of lubrication and solvation forces. Phys. Rev. E, 73:016306, Jan 2006.CrossRefGoogle ScholarPubMed
[20]Felderhof, B. U.Effect of the wall on the velocity autocorrelation function and long-time tail of brownian motion in a viscous compressible fluid. The Journal of Chemical Physics, 123(18):184903,2005.CrossRefGoogle Scholar
[21]Lorentz, H. A.Abhandlungen liber Theoretische Physik, volume 1. Teubner, Leipzig, 1907.Google Scholar
[22]Pagonabarraga, I., Hagen, M. H. J., Lowe, C. P., and Frenkel, D.Algebraic decay of velocity fluctuations near a wall. Phys. Rev. E, 58:7288–7295, Dec 1998.Google Scholar
[23]Boon, J.P. and Yip, S.Molecular Hydrodynamics. Dover Puplications, Inc. New York, 1980.Google Scholar
[24]Anderson, H.C., Chandler, D., and Weeks, J.M.Roles of repulsive and attractive forces in liquids : The equilibrium theory of classical fluids. Adv. Chem. Phys., 34:105–156,1976.Google Scholar
[25]Rapaport, D. C. and Clementi, E.Eddy formation in obstructed fluid flow: A molecular-dynamics study. Phys. Rev. Lett., 57:695–698, Aug 1986.Google Scholar
[26]Horbach, Jurgen and Succi, SauroLattice Boltzmann versus molecular dynamics simulation of nanoscale hydrodynamic flows. Phys. Rev. Lett., 96:224503, Jun 2006.Google Scholar
[27]Omelyan, I.P.On the numerical integration of motion for rigid polyatomics: The modified quaternion approach. Computers in Physics, 12(1):97–103, Jan/Feb 1998.Google Scholar
[28]Franosch, Thomas, Grimm, Matthias, Belushkin, Maxim, Mor, Flavio M., Foffi, Giuseppe, Forro, Laszlo, and Jeney, SylviaResonances arising from hydrodynamic memory in brownian motion. Nature, 478(7367):85–88,2011.Google Scholar
[29]Yeh, I. C. and Hummer, G.System-size dependence of diffusion coefficients and viscosities from molecular dynamics simulations with periodic boundary conditions. J. Phys. Chem. B, 108:15873–15879,2004.Google Scholar
[30]Ostrowsky, N. and Garnier, N.Quasi-elastic light-scattering from an evanescent wave to probe particle wall interactions. Biochemical Society Transactions, 19:500–501,1991.Google Scholar
[31]Kihm, K.D., Banerjee, A., Choi, C.K., and Takagi, T.Near-wall hindered brownian diffusion of nanoparticles examined by three-dimensional ratiometric total internal reflection fluorescence microscopy (3-d r-tirfm). Experiments in Fluids, 37:811–824,2004.Google Scholar
[32]Goldman, A.J., Cox, R.G., and Brenner, H.Slow viscous motion of a sphere parallel to a plane wall. I. Motion through a quiescent fluid. Chemical Engineering Science, 22:637–651,1967.Google Scholar
[33]Holmqvist, P., Dhont, J.K.G., and Lang, P.R.Anisotropy of brownian motion caused only by hydrodynamic interaction with a wall. Physical Review E, 74:021402-(5), 2006.CrossRefGoogle ScholarPubMed