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Information × Registration Number 0302U005158, 0100U003272 , R & D reports Title A Theoretic Basis of the Purposeful Usage of Nonaqua Electrolyte Solutions in Electrochemical Devices and Processes popup.stage_title Віскозиметричне дослідження неводних розчинів 1-1 та 2-1 електролітів в широкому інтервалі температур. Комп'ютерне моделювання рідких іон-молекулярних систем Head V'yunyk I.M., Доктор хімічних наук Registration Date 25-03-2002 Organization Kharkov National University named after V.N.Karazin popup.description2 Objects of investigation — dimethylsulphoxide, electrolyte solutions in dimethylsulphoxide. The aim of this work is studying of influence of ion nature, charge and size and temperature on the dynamical properties of solvent molecules and investigation of the structure of ionic solvation shells in dimethylsulphoxide. Method of investigation — molecular-dynamics simulation. By using of object-oriented design and C++ language, there was developed the program paccage MDNAES, designed for simulation of nonaqueous electrolite solutions, and principles of their molecular-dynamics simulations. The structure of DMSO and its isolutions with Li+, Na+, Ca2+, Cl-, BPh4- and Me4N+ is described by using common approach, based on radial distribution functions tool and a concept of characteristic vectors orientation. Models of a DMSO cluster, individual ions solvation shells and ion pairs, CIP and SSIP, are proposed. An anisotropy of rotational and reorientational dynamics of pure DMSO and influence of ions on solvent molecules dynamics are investigated. Models of DMSO molecules reorientation in solvation shells of ions reflect peculiarities of ion-molecular interactions in DMSO electrolyte solutions. Models of ionic motion in the systems Na-Cl – DMSO та CaCl2 – DMSO are constructed on the basis of analysis of ionic velocities ACF's and corresponding spectra of hindered translations. Analysis of temperature changes in structure of pure DMSO and its infinitely diluted solutions and particles dynamics in them was done. Product Description popup.authors popup.nrat_date 2020-04-02 Close