Sustainable aroma absorption: exploring the potentiality of a β-cyclodextrin and lactic acid supramolecular eutectic solvent

Supramolecular deep eutectic solvents (SUPRADESs), formed by combining cyclodextrins (CDs) with hydrogen bond donors, enhance solvation efficiency while retaining CD inclusion capabilities. This study presents the first detailed structural analysis of a SUPRADES composed of β-cyclodextrin (β-CD) and lactic acid (LA) (1:30 molar ratio) using Molecular Dynamics simulations and X-ray scattering. Results reveal a well-dispersed system where LA molecules form stabilising sheaths around isolated β-CDs, preventing coalescence through optimized hydrogen bonding and dispersive interactions. The SUPRADES significantly improved solubilisation and retention of water-insoluble trans-anethole (AN), demonstrating strong absorption capacity. While β-CD encapsulation of AN was limited, 2D ROESY NMR confirmed inclusion complex formation. These findings highlight the SUPRADES's unique microstructure and its potential as a sustainable, eco-friendly solvent for volatile organic compound (VOC) applications, offering insights for future green solvent design.