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Information × Registration Number 0223U001858, 0122U001485 , R & D reports Title Design and optimization of functional nanodisperse systems: lyophilic aggregates, biocompatible sols, hybrid materials, photovoltaic converters popup.stage_title Head Mchedlov-Petrosian Mykola О., Доктор хімічних наук Registration Date 03-02-2023 Organization V.N. Karazin Kharkiv National University popup.description2  Purpose – Using of the results of molecular dynamics modelling for estimation of the electrostatic surface potential of micelles. Estimation of the constants of protolytic equilibrium of nitrofluoresceins and rhodamines in nonaqueous solvents. Evaluation of the apparent dissociation constants, spectral characteristics of dyes, and rate constnts of hydrolysis in solutions of calixarene aggregates. Aggregative stability of fullerene sols and suspensions of single walled carbon nanotubes in nonaqueous media. Theoretical and computational methods of examining the frustration of nanosized catalytic centers under real catalytic conditions. Conformation dynamics of the dye D205 on the TiO2 surface, electron transfer in the dye–TiO2 system. Solvatochromism of merocyanine dyes. Using of machine teaching in quantum chemistry with application of the neural net in order to study the interconnection of the interconnection of atomic positions and surface potential energy. Aim of the work – To rationalize the method of estimation of the electrosurface potentials of colloidal particles. To propose a scheme of protolytic equilibrium of fluorescein dyes in solution, wich will adequately describe the nitro derivatives as well. To characterize the specific features of the tautomeric equilibrium of rhodamine dyes in solvents of different nature. To quantitatively compare the influence of the influence of the calixarene aggregates and surfactant micelles on the equilibrium, absorption spectra, and reaction rates of chemical reactions. To elucidate the difference in the stability of the nanocarbon systems in respect to electrolytes in solutions of different nature. The purpose of the work – to investigate the regularities and distinctive features of the functioning of dynamic supported nanocatalysts with complex landscapes of the potential energy surface. To reveal the interconnection between the conformation dynamics of the dye D205 and its capability to the electron transfer to a TiO Product Description popup.authors Ivanov Volodymyr Venedyktovych Kalugin Oleg Mykolaiovych Kyrychenko Oleksandr V. Kovalenko Serhii M. Korobov Oleksandr I. Mchedlov-Petrossyan Mykola O. Panteleimonov Anton V popup.nrat_date 2023-02-03 Close