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Information × Registration Number 0301U000663, 0100U003272 , R & D reports Title A Theoretic Basis of the Purposeful Usage of Nonaqua Electrolyte Solutions in Electrochemical Devices and Processes popup.stage_title Нейтронографічне дослідження 2-1 електролітів в неводних розчинниках Head V'yunyk I.M., Доктор хімічних наук Registration Date 20-04-2001 Organization Kharkov National University named after V.N. Karazin popup.description2 Objects of investigation — methanol and electrolyte solutions in methanol. The aim of this work is studying of influence of temperature, ion charge and size, nature of ion and solvent on the structural-dynamical parameters of interparticle interaction in nonaqueous solutions of symmetrical and unsymmetrical electrolytes. Methods of neutron diffraction with isotopic substitution and molecular dynamics computer simulation were used. The microscopic structure of liquid methanol was studied in detail by performing of molecular dynamics computer simulations. Simulations were carried out at 298 K in NVE ensemble using two 3-site force field models. The ability of the 3-site model simulations to satisfactorily reproduce experimental X-X (X=C, O or H- a methyl hydrogen) intermolecular pair distribution functions was shown, Neutron diffraction measurements were carried out on 1,4 molal solutions of NiCl2 in deuterated methanol. First-, second- and high-order difference methods with isotopic substitution on nick el, chlorine and hydroxyl hydrogen (HO) were applied in conjunction with ab initio calculations of Ni2+ - methanol complex to derive Ni-O, Ni-Cl, Ni-Ho Ni-C and Ni-H (methyl) pair radial distribution functions. Interatomic distances, coordination numbers of cation and anion, structure of ion complexes were determined.. Product Description popup.authors popup.nrat_date 2020-04-02 Close