LOCAL STRUCTURE OF IONIC LIQUID-MONOHYDRIC ALCOHOL SOLUTIONS
N. A. Atamas
National Taras Shevchenko University of Kyiv, Kyiv, Ukraine
Keywords: ионные жидкости, одноатомные спирты, энергия межмолекулярного взаимодействия, молекулярная динамика, локальная структура, радиальные функции распределения, водородные связи, дипольный момент, ionic liquids, monohydric alcohols, intermolecular interaction energy, molecular dynamics, local structure, radial distribution functions, hydrogen bonds, dipole moment
Abstract
The method of molecular dynamics is used to investigate the effect of monohydric alcohols on the formation of the local structure of ionic liquids based on the dimethylimidazolium cation at T = 400 K. The intermolecular interaction energies are analyzed to find that the increase in the length of the alkyl chain in the alcohol molecule reduces the influence of the solute molecule on the formation of the local structure of the dmim+/Cl--solute molecule systems. An analysis of the radial distribution function shows that the change in the structure and physical characteristics of the solute molecule does not affect the interaction between the hydroxyl group proton of the alcohol molecule and the ionic liquid anions, whose interactions form the hydrogen bond Halcohol…Cl- with a length of 2.3 Å.
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