مشخصات پژوهش

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 1:1 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.