Jaber Sardroodi - Molecular Science and Engineering Research Group (MSERG), Molecular Simulation Lab, Azarbaijan Shahid Madani University, Tabriz, Iran
samaneh Baranipour - Molecular Science and Engineering Research Group (MSERG), Molecular Simulation Lab, Azarbaijan Shahid Madani University, Tabriz, Iran
mitra Dabbagh Hosseini pour - Molecular Science and Engineering Research Group (MSERG), Molecular Simulation Lab, Azarbaijan Shahid Madani University, Tabriz, Iran
alireza Rastkar Ebrahimzadeh - Molecular Science and Engineering Research Group (MSERG), Molecular Simulation Lab, Azarbaijan Shahid Madani University, Tabriz, Iran
Mohammad Sadegh Avestan - Department of Chemistry, University of Cincinnati, Cincinnati, OH ۴۵۲۲۱, United States

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.

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