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Keywords
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Deep Eutectic Solvents, Quaternary ammonium salts (QAS), Caprylic Acid, MD
Simulation, Dynamical and Structural Properties.
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Abstract
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Physicochemical properties of the binary mixtures based on Caprylic acid: Quaternary
ammonium salts (QAS) (7:3 mole ratio) are investigated using MD simulations. Considering
the hydrophobic character of eutectic solvents based on long-chain fatty acids, the stability of
the binary mixtures was investigated in the adjacent water. In order to investigate the effect of
water on intermolecular interactions in binary mixtures, the structural properties of the binary
mixtures in the pure state and adjacent to water were investigated at 310 K. Assessed structural
properties include the combined distribution functions (CDFs), the radial distribution functions
(RDFs), the angular distribution functions (ADFs), and the Hydrogen bonding network
between HBA and HBD and Spatial distribution functions (SDF). We aimed to represent the
structural stability of eutectic solvents based on Caprylic acid and Quaternary ammonium salts
(QAS) as a function of the alkyl chain length of cations, the evidence was found for the
interaction between the chloride anion leads to the transition of HBA to the water-rich phase. The alkyl chain length of cations of Quaternary ammonium salts shows the stability of eutectic
solvents in the adjacent water.
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