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Information × Registration Number 0225U002387, (0122U001485) , R & D reports Title Design and optimization of functional nanodisperse systems: lyophilic aggregates, biocompatible sols, hybrid materials, photovoltaic converters popup.stage_title Теоретичне та експериментальне дослідження наносистем, маючих практичне значення. Head Mchedlov-Petrosian Mykola О., Доктор хімічних наук Registration Date 06-03-2025 Organization V.N. Karazin Kharkiv National University popup.description1 The aim of this interdisciplinary project is a comprehensive theoretical and experimental study of the fundamental properties of lyophilic nanoaggregates and hybrid nanodisperse and nanoorganized systems of different types. As a result, there will be purposeful control of processes that occur both in liquids and on the surface in newly ordered systems, detailed development of methods for selecting molecular systems from a wide range of possible compounds to create solar cells. On this basis, it is planned to optimize the functional properties of these systems and introduce new approaches to their classification and practical use. popup.description2  The pKa of the nitrofluorescein series in dimethyl sulfoxide and in micellar solutions was determined; a new pH-independent fluorophore sensitive to solvent hydrogen bonds was proposed. The nature of the aggregation of surfactant ions in water without the participation of counterions was first assessed using simulations. The nature of the orientation of solvatochromic Reichardt indicators of different hydrophobicity in surfactant micelles was established. A fundamentally new approach to estimating the electric surface potentials of micelles using MD simulations was developed. With the use of kinetic Monte Carlo method and random mosaic apparatus, the regularities of the functioning of heterogeneous catalysts with regular and random arrays of deposited nanoclusters, dynamic under reaction conditions, have been investigated. The control factors of such catalytic systems, which are largely determined by the consistency of the internal time scale of the cluster and the scale of reagent supply, have been analyzed. During the project, a number of new chemometric approaches were developed and implemented in software. Also the modern quantum chemical methods for describing the electronic structure and spectral properties (in particular, solvatochromizm) were tested. The possibilities of different variants of the polarization continuum model in the description of solvatochromism are established. The structure and physicochemical properties of pH-dependent "smart" gold nanoparticles with chemisorbed glutathione were investigated using molecular dynamics simulations, demonstrating their potential uses at various pH levels. Methods for virtual screening of π-system databases were developed to search for dyes with specified spectral properties, and new sensitizers/dyes used in dye sensitized solar cells (DSSC) were synthesized based on the prediction results. Product Description popup.authors Ivanov Volodymyr V. Hoha Serhii T. Kaluhin Oleh M. Kovalenko Serhii M. Korobov Oleksandr I. Mchedlov-Petrosian Mykola O. Khrystenko Inna V. Chernozhuk Tetiana V Shapovalov Serhii A. Shekhovtsov Serhii Yu. popup.nrat_date 2025-03-06 Close