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Updated: Jul 4, 2025
Preparation of Binary and Ternary Deep Eutectic Systems
Published on: October 31, 2019
Computational insight into the effect of alkyl chain length in tetraalkylammonium-based deep eutectic solvents
Chandan Prasad Sahoo1, Deepak Kumar Panda1, B L Bhargava1
1School of Chemical Sciences, National Institute of Science Education & Research, An OCC of Homi Bhabha National Institute, P.O.: Jatni, Khurda, Odisha 752050, India.
Abstract:
The effect of the increase in the alkyl chain length of cation on the properties of deep eutectic solvents based on ethylene glycol has been investigated employing classical molecular dynamics simulations. The change in the structural and dynamic properties in both the bulk and liquid-vapor interface is explored through various analyses. The interaction between the anion and the ethylene glycol increases with an increase in the alkyl chain length of the cation, as observed in the increase of the lifetime of the hydrogen bond formed between the two. The terminal carbon atoms are found to be closer to each other when the cation changes from tetraethylammonium to tetrabutylammonium. The cations are located closer to the interface, and the association of the alkyl chains becomes more significant with increased alkyl chain length, decreasing the surface tension values.
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