Molecular insight into dynamic and structural properties of the deep eutectic solvent based on Choline Chloride and Stearic acid A molecular dynamics study

In this work, the Structural and dynamic properties of eutectic solvents of choline chloride (Ch+ Cl-) and stearic acid (STA) were investigated using molecular dynamics simulations. Structural properties of the binary mixture of STA and [Ch +] [Cl-] with a molar ratio of ۱:۱ show a strong interaction between the (COOH) of STA and Cl - anion in the binary mixture. Compared to the low molecular mass of the chloride anion, the strong interaction between the anion and HBD led to a decrease in the migration of this ion compared to acid. The results showed that Cl- anion is an effective species in binary mixtures, playing a key role formation of deep eutectic solvents.

Keywords:

MD Simulations , Stearic acid , Choline chloride , Deep eutectic solvent , Dynamic and Structural properties