Abstract
Molecular dynamics simulation has been performed for the interaction of CdSe quantum dots both uncovered and covered with shells composed of trioctylphosphine oxide molecules in solvents of different polarities (chloroform and methanol). A detailed model that takes into account the real structure of the crystalline core, ligands, and solvent molecules has been used. It has been found that an increase in the lyophobicity of the particles with respect to a solvent promotes aggregation thereof, while an increase in the lyophilicity leads, on the contrary, to dispersion of the particles in a colloidal solution. It has been shown that the influence of the ligand shell is not reduced to a change in the interaction of the quantum dot surface with a solvent. The transition from a soft organic shell to a rigid crystalline surface enables one to observe oscillating potential of mean force in a highly solvating environment due to the formation of a layered structure of a solvent in the gap between the facets of nanocrystals being approached.
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Original Russian Text © S.A. Kislenko, V.A. Kislenko, V.F. Razumov, 2015, published in Kolloidnyi Zhurnal, 2015, Vol. 77, No. 6, pp. 736–741.
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Kislenko, S.A., Kislenko, V.A. & Razumov, V.F. The effects of a solvent and a ligand shell on interaction of CdSe quantum dots: Molecular dynamics simulation. Colloid J 77, 727–732 (2015). https://doi.org/10.1134/S1061933X15060125
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DOI: https://doi.org/10.1134/S1061933X15060125