مشخصات پژوهش

Background: Deep eutectic solvents (DESs) based on decanoic acid have emerged as promising green solvents due to their biodegradability and tunable properties. However, their behavior in aqueous environments remains insufficiently understood, limiting their broader application in chemical processes. Methods: COSMO-RS (Conductor-like Screening Model for Real Solvents) calculations, combined with molecular dynamics simulations, were employed to systematically investigate the intermolecular interactions, miscibility, and structural organization of decanoic acid–based deep eutectic solvents in the presence of water. A detailed analysis of thermodynamic descriptors, hydrogen-bonding patterns, and spatial distribution functions was conducted to elucidate the solvent behavior and molecular-level interaction mechanisms governing water – DES systems. Significant findings: The results reveal non-ideal mixing behavior and highlight the critical role of hydrogen bonding and hydrophobic interactions in governing aqueous phase behavior. COSMO-RS predicted partial miscibility trends consistent with simulation results. These insights offer a theoretical foundation for designing water-compatible DES systems for sustainable chemical applications. The interactions between DES components and water molecules were systematically analyzed to understand the solvation effects, hydrogen bonding networks, and structural properties in varying hydration levels. This study examines key properties such as the combined distribution function, spatial distribution function, intermolecular hydrogen bond network, interaction energy, species orientation, density, and self-diffusion coefficients (Dself). Molecular dynamics simulations reveal that increasing the water mass fraction up to 50% weakens the interaction between DES components, significantly impacting their stability and solvation characteristics. These findings provide valuable insights into the behavior of hydrophobic DESs, contributing to t