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Information × Registration Number 0219U003513, 0116U000834 , R & D reports Title Nanosystems and nano-ordered materials: design, physic-chemical characteristics, optimization of application conditions in high technologies, medicine, and analysis popup.stage_title Head Mchedlov-Petrosyan N., Registration Date 17-01-2019 Organization Kharkov National University named after V.N. Karazin popup.description2 Objects of study - coagulation processes of diluted hydrosols of detonation nanodiamonds by electrolytes and interaction of colloidal particles with organic dyes. Molecular Dynamics simulations of micelles of ionic surfactants and dyes in these micelles. Tautomerism of fluorescein dyes in dimethylsulfoxide. The adsorption processes of ionic surfactants on water surface. Acidity of water surface. -conjugated polymer systems. Supported nanostructured metal catalysts; polyacryl acid (PAC), silver nanoparticles (SNP); solvatocomplexes of gallium with formamide (FA) and chloride ion; 4-benzyl-1-{4-[4-(4-methoxyphenyl) piperazin-1-yl] -4-oxobutyl} [1,2,4] triazolo [4.3 -a] quinazoline-5 (4H) -on). Matter of study - critical concentration of coagulation of nanodiamonds by electrolytes. Localization and hydration of solvatochromic Reichardt's dyes of different hydrophobicity in ionic surfactant micelles in aquatic environment. Structure of ions and molecules and the detailed scheme of protolytic equilibrium of 2,4,5,7-tetranitrofluorescein in dimethylsulfoxide. The equation of state of monomolecular adlayers of ionic surfactants in water/fluid interface. Relative concentrations of hydrogen and hydroxide ions on water surface; quantum chemical methods of study of conjugated systems; theoretical and computational methods of study of nanostructured catalysts for forecasting characteristics of relevant materials and processes; pH-sensitive adsorption of PAC with different chain length and different ionization degree on quasispherical silver nanoparticles with diameter of 3.9; microscopic structure and vibrational spectra of gallium solvate complexes with formamide (FA) and chloride ion; Quality control methods (MCCs) of a drug based on 4-benzyl-1- {4- [4- (4-methoxyphenyl) piperazin-1-yl] -4-oxobutyl} [1,2,4] triazolo [4.3 -a] quinazoline-5 (4H) -on). Aim of the work - elucidation of regularities of coagulation of hydrosols of nanodiamonds by electrolytes and interaction of colloidal particles with dyes; processing Molecular Dynamics simulations of ionic surfactant micelles and a solvatochromic indicator dye with further comparison with the experimental data; identification of the structure of tautomers of 2,4,5,7-tetranitrofluorescein in solution; to expand the utilization of the Davies equation for adlayers of ionic surfactants on water/air and water/oil; to estimate the partition constants of hydrogen and hydroxide ions between bulk water and water surface; to develop a method for calculating the correlated wave function of р-systems on the basis of the coupled clusters, to illustrate the possibilities of a new approach in calculating the electronic structure of molecules; to extent the suggested simple model of the inverse reshaping of the supported nanocatalysts under the conditions of the chemical reaction to a more realistic case of explicit account of the second reagent; the development of a computer model for molecular dynamical simulation of a pH-sensitive polymer of polyacrylic acid and the study of the physical and chemical aspects of its adsorption on silver nanoparticles. Establishing the regularities of the composition and microscopic structure of gallium complexes with formamide (FA) and chloride ion on their vibrational spectra. Development of methods for the quality control of benzyl 1- {4- [4- (4-methoxyphenyl) piperazin-1-yl] -4-oxobutyl} [1,2,4] triazolo [4,3-a] quinazoline-5 4H) -on as a substance-leader according to the State Pharmacopoeia of Ukraine (DFU). Methods - spectrophotometry, NMR spectroscopy, dynamic light scattering, L1-regularization, coupled clusters theory; kinetic Monte Carlo method; classical molecular-dynamic (MD) simulation; non-empirical (ab initio) MD modeling and quantum-chemical calculations; methods of spectrophotometry in the UV region and IR region of the spectrum, liquid chromatography). Obtained results and novelty - the measurements of the dynamic light scattering were used for the estimation of aggregative stability of strongly diluted hydrosols of detonation nanodiamonds: Molecular Dynamics simulation allowed for the first time to estimate the locus and hydration of a set of solvatochromic Reichardt's indicators of different hydrophobicity in ionic surfactant micelles; the lactonic structure of the neutral molecule and dianion of 2,4,5,7-tetranitrofluorescein on solution was for the first time proved via 13C NMR spectroscopy; the new equation of state of the monomolecular adlayer of ionic surfactants on water/air and water/hydrocarbon surface was adapted for practical aims; an approach for quantitative estimation of water surface acidity was proposed; calculations of electronic structure and nonlinear-optical characteristics of conjugated polymer systems with the azulene fragment in the elemental cell have been done. Significant differences have been found in the values of polarizabilities and hyperpolarizabilities of polyasulenes, depending on the structure of the polymer. The effects of intermolecular interaction have been shown to significantly affect the optical properties. The possibility is shown of using a simpler model with a smaller number of parameters for studying various regimes possible in the system due to the similar behavior of models with the explicit consideration of the second reagent and without it under certain conditions; classical molecular-dynamic (MD) simulation; non-empirical (ab initio) MD modeling and quantum-chemical calculations; methods of spectrophotometry in the UV region and IR region of the spectrum, liquid chromatography). Area of utilization - application of nanodiamonds in biomedical research and technology; monitoring of surface properties of nanodispersed systems; modification of surfaces by surfactants; the use of nanodiamonds in medical and biological research and technology; monitoring of surface properties of nanodisperse systems; modification of liquid surfaces with the help of surfactants; study and forecasting of physical and chemical properties of materials, design of new materials, methods of the intelligent control of the shape and size of silver nanoparticles; new drugs; new functional materials, new biotechnologies. Product Description popup.authors Іванов В. Барабан А. Гайденко Н. Гога С. Головізніна К. Джимієва Т. Захаров А. Кириченко О. Коваленко С. Коробов О. Корсун О. Лавров І. Марфунін Н. Мчедлов-Петросян М. Никифорова О. Ткаченко О. Філатов Я. Фарафонов В Харченко А. Шеховцов С. popup.nrat_date 2020-04-02 Close