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Information × Registration Number 0208U002050, 0105U002085 , R & D reports Title Kinetic and hydrodynamic electromagnetic processes and structure effects in electrolyte systems popup.stage_title Head Tokarchuk Mykhajlo Vasylyovych, Registration Date 15-01-2008 Organization Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine popup.description2 The report is written in Ukrainian and has a size of 162 pages. It consists of 3 chapters. The report contains 50 figures, 2 tables, 50 references on the works accomplished under the theme. The aim of SRW: development of statistical theory of kinetic and hydrodynamic electromagnetic processes for molecular liquids, electrolyte solutions, ionic melts and its application to studding of collective excitations (thermal, acoustic, polarization and spin) spectra, transport coefficients, dynamic structure factors, and also structural and thermodynamic characteristics. Objects under investigation: magnetic and molecular liquids, ionic melts, electrolyte solutions, porous electrodes. During the project performance the approach of collective modes under given stationary boundary conditions is generalized for molecular liquids and electrolyte solutions within the atom-atom approach, and also for the system "organic solution of electrolytes - porous electrode"; statistical theory for structural properties description of reaction-diffusive processes in the "electrolyte - porous electrode" systems is elaborated taking into account ionic intercalation into electrode matrix. Using complex statistical approach in conjunction with computer modeling technique numerical calculations of collective excitations spectra and transport coefficients were carried out for molecular liquids; influence of dynamic variables choice in the molecular and atomic approaches over molecular and magnetic liquids transport coefficients obtained within the MCMA/RISM and molecular dynamics methods for the TIP4P and SPC/E models is investigated; electro-diffussive model of ion intercalation into porous structures is presented, on its basis numerical calculations for the litium-carbon batteries are carried out; the original approach of combining of the generalized collective modes method with ab initio molecular dynamics by the Car-Parinello method for investigating both pure metals and binary metalic alloys is proposed; features of the generalized thermal conductivity of ionic solutions of salts in the region of wave-vector corresponding to "charge-charge" static structure factor maximum are explained. Effective algorithms of different order of precision by the time step such as HGA4 and LGA4 gradient approaches are developed for integration of equation of motion for molecular liquids, and critical behaviour for spin XY liquids, Heisenberg liquids and primitive electrolyte model is investigated. Using the projection operator method in the coupled modes approximation anomalous dependence of translational diffussion coefficient and transvers relaxation time with presure for polar molecular liquids such as methanol and acetonitrile in water is investigated. Generalized equations for reaction-diffusive processes of ions, organic molecules and electrons transfer consistent with averaged Maxwell equations for electromagnetic fields are obtained for the "electrolyte solution - nanoporous electrode" system; partial electrochemical potentials in solution and electrode pores are calculated and mechanisms of ion intercalation into the structure of nanodispersive electrode are investigated. Results are presented in the form of papers, preprints and conferences theses. Product Description popup.authors popup.nrat_date 2020-04-02 Close