Martini 3 Coarse-Grained Model for Type III Deep Eutectic Solvents: Thermodynamic, Structural, and Extraction Properties

Deep eutectic solvents (DESs) are a more environmentally friendly, cost-effective, and recyclable alternative for ionic liquids. Since the number of possible deep is very large, there needs effective methods to predict physicochemical nature new that not met by currently available models. Here, we have built coarse-grained models few well-known actively studied using recently published Martini 3 force field. Molecular dynamics simulations demonstrate our properties these particular DESs with an acceptable accuracy, they capable capturing known liquid–liquid extraction processes as well morphological shape changes surfactant aggregates. Our approach novel in study DESs, opening possibilities rapid screening their properties.