caa a22 4500 605489408 CHVBK 20210128100459.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1134/S1061933X15060125 doi (NATIONALLICENCE)springer-10.1134/S1061933X15060125 The effects of a solvent and a ligand shell on interaction of CdSe quantum dots: Molecular dynamics simulation [Elektronische Daten] [S. Kislenko, V. Kislenko, V. Razumov] 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. Pleiades Publishing, Ltd., 2015 Kislenko S. Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya ul. 13, str. 2, 125412, Moscow, Russia aut Kislenko V. Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya ul. 13, str. 2, 125412, Moscow, Russia aut Razumov V. Moscow Institute of Physics and Technology (State University), Institutskii per. 9, 141700, Dolgoprudny, Moscow oblast, Russia aut Colloid Journal Pleiades Publishing 77/6(2015-11-01), 727-732 1061-933X 77:6<727 2015 77 10595 https://doi.org/10.1134/S1061933X15060125 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1134/S1061933X15060125 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kislenko S. Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya ul. 13, str. 2, 125412, Moscow, Russia aut NATIONALLICENCE 700 1- Kislenko V. Joint Institute for High Temperatures, Russian Academy of Sciences, Izhorskaya ul. 13, str. 2, 125412, Moscow, Russia aut NATIONALLICENCE 700 1- Razumov V. Moscow Institute of Physics and Technology (State University), Institutskii per. 9, 141700, Dolgoprudny, Moscow oblast, Russia aut NATIONALLICENCE 773 0- Colloid Journal Pleiades Publishing 77/6(2015-11-01), 727-732 1061-933X 77:6<727 2015 77 10595