Registration Number
0208U003002,
0106U003099
, R & D reports
Title
Dynamic structure and electric cjnductivity of ion-molecular systems in the bulk phase and carbon nanomaterials
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Head
V'unik Ivan Nikolaiovich,
Registration Date
20-02-2008
Organization
Kharkov national university named after V.N. Karazin
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Objects of investigation: infinitely diluted solutions of lithium salts in mixtures of propylene carbonate with dimethoxyethane; acetonitrile based electrolyte solutions inside the carbon nanotubes. The aim of this work is to determine characteristics of the structure and dynamics of ions and molecules in the bulk phase and inside the carbon nanomaterials and influence of the strength of interparticle interactions and confinements on them.Methods of investigation: molecular dynamics simulation. According to the results of simulation of infinitely diluted solutions of Li+ in mixtures PC-DME it was established, that for all considered systems the first solvation shell of Li+ contains 6 PC molecules. Molecular dynamics simulation of the structure and dynamics of liquid AN in the bulk and inside CNT was made by MDCNT package. It was determined, that inside CNT solvent (solutions) becomes more structured due to the degeneration of one freedom degree near the walls. Structuring of AN is accompanying by decreasing of translational mobility of solvent molecules and Li+, Et4N+, BF4- ions and also by increasing of reorientation times of AN molecules. Both effects become more pronounced when CNT diameters decrease.
Product Description
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2020-04-02
