Exploring cation size effects in eutectic solventes: an experimental and molecular Dynamics approach

Abstract

Eutectic solvents (ES) represent a promising class of environmentally friendly solvents, yet many aspects of their structural characteristics remain poorly understood. In this study, we have used molecular dynamics (MD) simulations in combination with experimental data to investigate the molecular structure and physicochemical properties of eutectic systems formed by combining carboxylic salts of sodium, potassium, and lithium with fatty acids. Our results highlight the key role of the cation in molecular arrangement, with the analysis revealing that metal cations promote interactions between salt and acid molecules. In addition, we observed that the size of the ionic radius significantly influences the eutectic point, to the extent that the eutectic may not be detected depending on the metal selected.