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

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Cheung, David (2011) Molecular dynamics study of nanoparticle stability at liquid interfaces : effect of nanoparticle-solvent interaction and capillary waves. Journal of Chemical Physics, 135 (5). 054704. ISSN 0021-9606 (https://doi.org/10.1063/1.3618553)

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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)]10.1103/PhysRevLett.102.066103 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)]10.1088/0953-8984/20/40/404224 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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