A theoretical study of CO2 capture by highly hydrophobic type III deep eutectic solvents

The properties of tetraoctylammonium chloride: decanoic acid (for 1: 2 molecular ratio) were studied using a molecular modeling approach to characterize its nanoscopic behavior and its performance for CO2 capturing purposes. The biological impact of the considered fluid was analyzed through docking studies on selected protein targets and their interaction with model lipid bilayers. The hydrogen bonding in the fluid was studied using quantum chemistry and topological analysis. The fluids' structuring was studied considering classical molecular dynamics simulations as a function of temperature, pressure, and CO2 content. The reported results allowed the complete nanoscopic characterization of the regarded eutectic fluid and the absorption and solvation of CO2, which shows how hydrophobic Deep Eutectic Solvents can be considered a suitable platform for carbon capture purposes. (C) 2022 Published by Elsevier B.V.