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Registration Number

0215U001378, 0111U010518 , R & D reports

Title

Microscopic basis of the purposeful prediction of еру functional properties of the molecular, ionic and ion-molecular liquids in the bulk phase and in Carbon Nanomaterials

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Head

V'unik Ivan,

Registration Date

16-02-2015

Organization

Kharkov National University named after V.N. Karazin

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Objects of investigation: imidazolium ionic liquids, non-aqueous solutions of 1-1 and 2-1 electrolytes, binary mixtures of ionic and molecular liquids. The aim of this work is to obtain detailed and reliable information on the microscopic structure, ionic and molecular dynamics on pico- and nano- scales, and also on interparticle interactions in nonaqueous ion-molecular systems and ionic liquids. Methods of investigation: ab initio and classic molecular dynamics simulation, conductometry, UV and Raman spectroscopy. Solutions of Ni, Mg, Ca, Sr and Ba perchlorates in acetonitrile with 3 hydroxyphlavone were investigated by conductometry, UV spectroscopy and MD simulation. Models for ionic equilibrium processes were proposed and equilibrium constants with limiting ionic conductances obtained. In solutions Ni2+, Ca2+ and Sr2+ forme with flavonole particles of type [Kt(AN)nflv]2+, whereas Mg2+ and Ba2+ form ionic pairs of type [KtClO4(AN)nflv]+. Diluted solutions of BMIMBr, EMIMBF4, BMIMBF4, HexMIMBF4, BMIMTf and BMPBF4 in AN and МеОН were investigated by conductometry method at 5 - 55 oC.

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Агєєнко В.
В'юник І.
Ворошилова Ю.
Калугін О.
Колеснік Я.
Корсун О.
Лукінова О.
Мареха Б.
Черножук Т.

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2020-04-02