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Information × Registration Number 0213U003527, 0110U001453 , R & D reports Title Teoretical models and efficient computational algoritms for design and optimization of use conditions of materials ordered at nano- and micro-seales popup.stage_title Head Korobov Aleksandr, Registration Date 07-02-2013 Organization Kharkov National University named after V.N. Karazin popup.description2 elaborate forecast theoretical models for physico-chemical characteristics of solid state materials ordered at nano- and micro- scales and to develop efficient computer technologies for determining key factors for materials usage proceeding from their empirical and computed properties. Methods: sol-gel synthesis; thermogravimertry, differential scanning calorimetry, scanning electron microscopy; methods of chemometrics, crystal chemistry, quantum chemistry, cellular automata, random tessellations. Results and novelty: based on the study of silica-organic hybrid materials, new models have been developed that describe sorption equilibria for small molecules and ions with the account of the effects of cooperativity and energetic inhomogeneity of surfaces; a new information storage and retrieval system for properties of complexing chemically modified silica have been elaborated; two-dimensional discrete Poisson-Voronoi random tessellations on triangular tilings have been examined; thermal decomposition of large single crystals of deuterated ammonium perchlorate has been investigated; correlation effects in p-electron shells of a number of conjugated systems have been studied; an approximate model capable of accounting the effect of the media have been elaborated and5481 Product Description popup.authors Іванов В. Барабан А. Коломійцев О. Корнєєв С. Коробов О. Пантелеймонов А. ТкаченкоО. Холін Ю. Хрістенко І. popup.nrat_date 2020-04-02 Close