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Information × Registration Number 0206U000388, 0103U000662 , R & D reports Title Development of physical approaches to modelling of processes of catalysis in chemically active media popup.stage_title Head I.M.Mryglod, Registration Date 24-01-2006 Organization Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine popup.description2 The report contains 213 pages of the typewritten text and includes an introduction, three chapters of the main part, conclusions, 323 references and two appendixes. There are 45 figures and 9 tables in the report. Keywords: heterogeneous catalysis, homogeneous catalysis, supercritical fluids, ab initio molecular dynamics, transport coefficients, multicomponent mixtures, chemically reacting systems, adsorption, lattice models, microkinetic modelling, surface properties, porous media. Subjects of inquiry: multicomponent mixtures, ionic and magnetic fluids, lattice models, fluids in porous media, polymers etc. Purpose of the researches consists in: carrying out of the complex of theoretical investigations aimed at the creation of new methods of the statistical theory of many-particle systems and use of the existent ones, their development and adaptation to the solution of some problems of catalysis modelling, study of phase diagrams and critical behaviour of the complex multicomponent systems in the bulkand in the conditions of geometric confinement etc. One of the priority directions of the project was also a development of the simple models of the basic processes that determine mechanisms, specific character and course of the chemical reactions. As a result of the project: one has proposed new approaches and methods for the study of phase behaviour of the complex fluids and multicomponent mixtures, which have been used for calculation of the phase diagrams of some model binary mixtures and also magnetic and ionic fluids; one has investigated critical behaviour of the systems with expanded correlated structure defects; one has studied the properties of the interfacial region in simple and associated liquids and mixtures; computer modelling of the interface of the "ice-water" system has been carried out and the influence of ions on interfacial region has been studied in detail; one has analysed basic lattice models that can be used for investigation of the complex processes on the surface (adsorption, desorption, reconstruction, roughening, surface transition and structure creation etc); it is shown, in which cases classical two-dimensional models could be reduced and are isomorphous to the model of quantum spin chains; one has studied the peculiarities of low-dimensional magnetism in the stratified systems with various types of interactions; analysis of the microkinetics modelling methods has been carried out, particularly concerning the possibilities and advantages of their application to the ammonia synthesis; quantum kinetic approach to the description of the ultrafast processes on the surface and in the bulk of semiconductors in the field of laser irradiation has been formulated; one has proposed the original methods of the investigation of dynamics in multicomponent fluids; one has elaborated series of the original and effective algorithms for the computer modelling of the complex system dynamics. Product Description popup.authors popup.nrat_date 2020-04-02 Close