Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents

Yet, their selectivity remains poorly understood, hindering the predictive design of eutectic solvents beyond empirical success. Here, we present a multiscale strategy to rationalize and predict solute partitioning in HES.

Focusing on bisphenol A (BPA) in trioctylphosphine oxide (TOPO):menthol as a prototypical system, we combine monophasic and biphasic molecular dynamics with quantum energy decomposition of dominant solvation motifs. Our methodology captures the experimentally measured spontaneous migration of BPA and its thermodynamic stabilization in the HES phase, and it identifies the microscopic origin of selectivity: cooperative hydrogen bonding couples with strong dispersion and polarization in the hydrophobic eutectic microenvironment.