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Information × Registration Number 0216U001291, 0113U002428 , R & D reports Title New conccepter and tools modeling and prediction of material properties on nano-and micro- popup.stage_title Head Korobov A., Registration Date 04-02-2016 Organization Kharkov National University named after V.N. Karazin popup.description2 Subject of study: experimental, theoretical and computational methods for the study of these objects at different levels of the micro-macro hierarchy to predict characteristics of the materials and processes, as well as the development of new materials.Aim: to elaborate models for the correct prediction of the basic properties of materials ordered at the nano- and micro-levels, to develop computer programs for their use, to illustrate the capabilities and features of these models by particular examples, to suggest promising new materials. Methods: sol-gel method, NMR spectroscopy, method of pH-metric probing, voltammetry, chronoamperometry; methods of chemometrics, quantum chemistry, and random mosaics. Results and novelty: the problem of determining the physico-chemical characteristics of sorption processes at the surface of the nitrogen-containing organo-silica anion exchangers has been solved as a basis for optimizing their use in adsorption and electrochemical analysis; in the framework of the coupled cluster theory a new quantum-chemical method has been developed that allows to adequately describe the electronic structure and the (nonlinear) optical properties of extended ?-conjugated fragments; in the context of modeling the morphology of nanostructured metal catalysts the properties of growth random mosaics, which strictly comply with the generally accepted theory of the Kolmogorov-Johnson- Mehl-Avrami, have been investigated. Product Description popup.authors Іванов В. Берднік М. Запорожець І. Коробов О Пантелеймонов А. Холін Ю. popup.nrat_date 2020-04-02 Close