Effect of water addition on caprylic acid: Quaternary ammonium salts (QAS) deep eutectic solvents: Characterization of their structural and dynamical properties

• Published in: Journal of molecular graphics & modelling 2023-12, Vol.125, p.108561-108561, Article 108561
• Main Authors: Barani Pour, Samaneh, Dabbagh Hosseini pour, Mitra, Jahanbin Sardroodi, Jaber, Rastkar Ebrahimzadeh, Alireza, Pazuki, Gholamreza
• Format: Article
• Language: English
• Subjects: Caprylic acid; Deep eutectic solvents; Dynamical and structural properties; MD simulation; Quaternary ammonium salts (QAS)
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2023.108561

Physicochemical properties of the binary mixtures based on Caprylic acid: Quaternary ammonium salts (QAS) (7:3 mol 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. [Display omitted] •Dynamics and structure of the Caprylic acid-Quaternary ammonium salt based eutectics were investigated at 310 K.•It was shown that anions - CAP H-bonds is essential in the formation CAP/ QAS eutectic solvent.•The hydrogen bond network between HBA and HBD of the eutectic mixtures is disrupted in the adjacent water.•The tetrapropylammonium chloride (TPA) and CAP-based eutectic solvents are much more stable than other salts.