All atom molecular dynamics simulations have been carried out on a deep eutectic solvent based on tetrabutylammonium chloride. Interaction between anion and HBD was found to be the most dominant interaction from structural analysis using radial and spatial distribution functions. The presence of peaks and anti peaks in the lower wave vector region in the structure factor signifies the presence of unique long-range structural ordering. Addition of water affects the key interactions present in the pure DES. The hydrogen bond interaction between anion and HBD gradually decreases with increase in hydration level. Diffusion coefficients of the components of the DES increases due to weakening of intermolecular forces. The long range arrangements are also affected by increase in water concentration which can be observed from the decreased intensity of the peaks in total x-ray structure factors.

Molecular dynamics investigation of mixtures of water and deep eutectic solvent

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27th CRSI National Symposium in Chemistry

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