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Information × Registration Number 0204U003195, 0101U002785 , R & D reports Title Direct and inverse problems of data analysis in examing and predicrion of physical-chemical characteristics of substances and materials popup.stage_title Head Korobov O., Registration Date 16-02-2004 Organization Kharkov National University named after V.N.Karazin popup.description2 Object of study: processes in heterogeneous systems such as reactions of crystalline reagents and behavior of surface modified silica as used in liquid chromatography. Aim: to develop new methodology, numerical methods and software for design and examination of properties of substances and materials. The final stage of the research included the following problems. Understanding of the specific nature of inverse problems in solid state reaction kinetics. Experimental study (high-performance liquid chromatography) of the kinetics of sorption of components from solutions by chemically modified complexing silicas. Methods: modern methods of theoretical chemistry, theory of data analysis, chemometrics, discrete mathematics; method of high-performance liquid chromatography. Results and novelty: The peculiarity of the inverse problems of solid state reaction kinetics has been approached. The roots of the ambiguity of the geometric-probabilistic models, widely used now in thermokinetics, have been analyzed. Itfollows that essential issues connected with inverse kinetic problems cannot be resolved in the framework of thermokinetics. To progress in this direction requires kinetic models in which the crystal structure of the solid reagent is represented explicitly. Capabilities of the discrete approach suggested with respect to the inverse kinetic problems are discussed. The behavior of silica, chemically modified with aliphatic amines and phosphorus contained complexon, has been quantitatively characterized by high-performance liquid chromatography using aqueous solutions of copper chloride. The stability of surface complexes and kinetic parameters of the process have been determined. The chemically modified silica is shown to possess such properties which surpass parameters of organo-polimeric phases. On this basis the conclusion is made that it is reasonable to use the high-performance liquid chromatography in the frontal variant for measuring physico-chemical parameters of chromatographic systems. Also, it is expedient to use silicas with grafted complexing groups as a stationary phase. Scope of use: experimental data treatment in the field of quantitative physico-chemical analysis and kinetics of solid-state reactions; results obtained may be used for predicting properties of new materials and for optimization of conditions in which chemically modified silicas are used in liquid chromatography. Product Description popup.authors popup.nrat_date 2020-04-02 Close