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In our work, we have studied the formation of choline chloride based NADESs using DFT calculations, and all-atom classical Molecular Dynamics (MD) simulations. In our DFT calculations, the ground state geometry optimizations were performed in the gas phase using DFT B3LYP 6-31+G(d) level of theory.Moreover, all-atom classical Molecular Dynamics simulations were implemented using Gromos force eld. The DFT calculation results revealed the formation of NADESs via formation (creation) of binding between chlorine and choline, and chlorine and glucose. Next, the results of all-atom classical Molecular Dynamics simulations, based on the time average of the equilibrated production run of MD simulations, stated that the nitrogen atom of choline ion, and chloride ion have greater interactions, while chloride ion have also greater interaction with glucose during formation of NADES. HighlightsIntermolecular interactions of NADES were studied by DFT calculations and all-atom classical Molecular Dynamics simulations.

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