4.5 Article

Hydrogen bonding behavior of ethanol-trifluoroethanol binary mixtures and its effects on the water structure and dynamics in ternary aqueous-ethanol-trifluoroethanol solutions

Journal

CHEMICAL PHYSICS
Volume 572, Issue -, Pages -

Publisher

ELSEVIER
DOI: 10.1016/j.chemphys.2023.111956

Keywords

Ethanol-TFE; Water-Ethanol-TFE; Tetrahedral order; Self -diffusion coefficients; Orientational relaxation times; Hydrogen -bond lifetime

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The hydrogen bonding structure and dynamics of binary ethanol-trifluoroethanol mixtures and ternary aqueous-ethanol-trifluoroethanol solutions were investigated through molecular dynamics simulations. Water presence led to a decrease in hydrogen bonds between ethanol and trifluoroethanol due to the formation of new alcohol-water hydrogen bonds. In the ternary solutions, the tetrahedral order of water increased when moving from water-ethanol to water-trifluoroethanol. The species in both binary and ternary mixtures showed slower dynamics, with stronger aggregation and faster decay observed in water with increasing trifluoroethanol concentrations.
The hydrogen bonding structure and dynamics of binary ethanol (EtOH) - trifluoroethanol (TFE) mixtures and in ternary aqueous-EtOH-TFE solutions are investigated by classical molecular dynamics simulations. Presence of water reduces hydrogen bonds between EtOH and TFE due to formation of new alcohol-water hydrogen bonds. In aqueous-EtOH-TFE mixtures, the tetrahedral order of water increases as we move from water-EtOH to water-TFE solution. Our calculated translational and rotational data suggests a slower dynamic of the species in their binary as well as in the ternary mixtures. The steep rise of the orientational relaxation times for TFE indicates a stronger aggregation among TFE molecules in both binary and ternary mixtures. A faster anisotropic decay of water is also observed with increasing TFE concentrations in the ternary solutions. The hydrogen bond lifetime associated with the hydrogen of TFE (HTMIDLINE HORIZONTAL ELLIPSISOT/OE/OW) is multiple times higher than that of H-bonds formed by the hydrogen of EtOH (HE)/water (HW).

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