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Information × Registration Number 0201U003815, 0197U002444 , R & D reports Title The mathematical methods and computer technologies for investigating and predicting the properties of substances and materials popup.stage_title Head Korobov O., Registration Date 26-04-2001 Organization Kharkov National University named after V.N. Karazin popup.description2 The aim of investigations: to find out geometrical invariants of molecules, using the concept of an exterior form of a molecule; to develop the mathematical model, which combines the deterministic description of the unrestricted growth of a separate nucleus with stochastic description of their birth and impingements in terms of Dirichlet tessellations; to develop new methods of the data analysis for robust estimation of parameters on the basis of experimental data of the quantitative physicochemical analysis. Methods: contemporary methods of quantum chemistry, theory of data analysis, theory of planigons and theory of random mosaics. Main results and novelty: new robust methods and software have been developed for parametric identification of models of complicated equilibrium systems. New models for a Van-der-Vaals surface of an isolated molecule have been elaborated and its main integral invariants are calculated. With the help of new descriptors of molecular complexity and dissymmetry the properties of model compounds are examined and the dissymmetry indexes of substance of a natural origin are calculated. The stochastic regularities of heterogeneous chemical reactions are analyzed in case of time independent random tesselations, and detailed statistical analysis of corresponding tessellations has been carried out. The comparative analysis of curves "conversion — time" is carried out for different laws of unrestricted growth. Product Description popup.authors popup.nrat_date 2020-04-02 Close