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Molecular dynamics study of nanoparticle stability at liquid interfaces : effect of nanoparticle-solvent interaction and capillary waves

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Cheung, David L.. (2011) Molecular dynamics study of nanoparticle stability at liquid interfaces : effect of nanoparticle-solvent interaction and capillary waves. The Journal of Chemical Physics, Vol.135 (No.5). 054704. ISSN 0021-9606

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Official URL: http://dx.doi.org/10.1063/1.3618553

Abstract

While the interaction of colloidal particles (sizes in excess of 100 nm) with liquid interfaces may be understood in terms of continuum models, which are grounded in macroscopic properties such as surface and line tensions, the behaviour of nanoparticles at liquid interfaces may be more complex. Recent simulations [D. L. Cheung and S. A. F. Bon, Phys. Rev. Lett. 102, 066103 (2009)] of nanoparticles at an idealised liquid-liquid interface showed that the nanoparticle-interface interaction range was larger than expected due, in part, to the action of thermal capillary waves. In this paper, molecular dynamics simulations of a Lennard-Jones nanoparticle in a binary Lennard-Jones mixture are used to confirm that these previous results hold for more realistic models. Furthermore by including attractive interactions between the nanoparticle and the solvent, it is found that the detachment energy decreases as the nanoparticle-solvent attraction increases. Comparison between the simulation results and recent theoretical predictions [H. Lehle and M. Oettel, J. Phys. Condens. Matter 20, 404224 (2008)] shows that for small particles the incorporation of capillary waves into the predicted effective nanoparticle-interface interaction improves agreement between simulation and theory.

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Item Type:	Journal Article
Subjects:	Q Science > QD Chemistry
Divisions:	Faculty of Science > Chemistry Faculty of Science > Centre for Scientific Computing
Library of Congress Subject Headings (LCSH):	Nanoparticles -- Mathematical models, Liquid-liquid interfaces -- Mathematical models, Solvents -- Mathematical models
Journal or Publication Title:	The Journal of Chemical Physics
Publisher:	American Institute of Physics
ISSN:	0021-9606
Date:	7 August 2011
Volume:	Vol.135
Number:	No.5
Page Range:	054704
Identification Number:	10.1063/1.3618553
Status:	Peer Reviewed
Publication Status:	Published
Access rights to Published version:	Restricted or Subscription Access
Funder:	European Research Council (ERC), University of Warwick, Leverhulme Trust (LT)
Grant number:	ECF/2010/0254 (LT)
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URI:	http://wrap.warwick.ac.uk/id/eprint/38534