АТОМІСТИЧНЕ МОДЕЛЮВАННЯ ФОРМУВАННЯ ТА ТЕРТЯ МАТЕРІАЛІВ ІЗ НАНОРОЗМІРНИМИ ПОВЕРХНЯМИ.

The review presents the results of modeling of the solvation of nanoparticles with deep eutectic solvents that act as stabilizers of metal nanoparticles, which provide a new platform for nanoparticle technology. It is calculated that there is a slower dynamics of solvent molecules, i.e., a slowing down of water near solutes. Such water has limited movement and cannot be organized into tetrahedral forms, in contrast to water in volume. Also, the paper describes systematic studies of the adsorption configuration, distribution density and adsorption energy of molecules H$_{2}$O, CO$_{2}$, CH$_{4}$, N$_{2}$, C$_{8}$H$_{18}$ and fluorocarbons C$_{3}$F$_{8}$ and C$_{5}$F$_{12}$ on the surface of kaolinite (0 0 1). Water adsorption is initiated and occurs due to the growth of clusters around surface groups, which is mainly regulated by the interactions of hydrogen bonds. Further, the paper investigates theoretically physical and mechanical properties of nanoscale systems, in particular, nanotips, amorphous carbon monolayer and nanoparticles. It is shown that the single-layer amorphous carbon is surprisingly stable and is deformed with a high ultimate strength without the propagation of cracks from the point of failure. The sliding on amorphous polyethylene and silicon studied using the method of molecular dynamics is described. The paper also discusses the dependencies of the friction force, acting on nanoparticles, on their velocity and sizes, in particular, the contact area, the structure and the type of the material, as well as on the direction of their shear and temperature. At an angle of rotation $ 45^\circ $, the silicon friction forces reach a minimum value, which can be termed superlubricity. The molecular dynamics modeling of the surface of carbon nanotubes, chitosan, polyvinyl acetate, titanium dioxide, $α$-quartz and zeolite is described to solve application problems ranging from reaction control to targeted delivery and creation of new drugs. The general principles have been identified that artificial water channels made of carbon nanotubes porins must satisfy, which can serve as a basis for further experiments. The organic modification mainly forms a modifier layer by crosslinking the hydrogen bond with the substrate, the flatness of the modified layer is strongly influenced by the type and concentration of the modifier. [ABSTRACT FROM AUTHOR]