(169bq) A Nanoscopic Explanation on Hydrophobic Deep Eutectic Solvents and Their Carbon Dioxide Solubility Performance at High-Pressure.

This study investigates the development, characterization, and application of natural hydrophobic deep eutectic solvents (HDES) in high-pressure gas capture, focusing specifically on carbon dioxide (CO₂) and nitrogen (N₂). Two binary HDES systems were formulated, using LnA as a hydrogen bond donor (HBD) and CAR and CIN as hydrogen bond acceptors (HBA). High-pressure gas solubility through integrated computational approach was conducted to assess CO₂ and N₂ sorption capacities. COSMO-RS was used to predict solid–liquid equilibria (SLE) and the eutectic point of the NADES, while Density Functional Theory (DFT) calculations aided in optimizing molecular geometries and understanding the dispersion interactions. Furthermore, molecular dynamics (MD) simulations were employed to evaluate solubility of CO₂ and N₂ in the NADES and their interaction energies. The results from this computational approach show the potential of these HDES systems in high-pressure gas capture.