2026-10-14T10:06:18Z https://api.figshare.com/v2/oai

oai:figshare.com:article/34028752 2026-09-30T03:05:07Z category_1 category_4 category_15 category_21 category_24 category_873 category_39 category_734 category_931 category_64 portal_63 item_type_6 month_year_09_2026

Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents Sara Gómez (1984162) Usman Ali (6586886) Alessia Muroni (23925009) Andrea Mele (453755) Maria Enrica Di Pietro (7484468) Tommaso Giovannini (1794817) Biophysics Biochemistry Neuroscience Biotechnology Evolutionary Biology Chemical Sciences not elsewhere classified Ecology Biological Sciences not elsewhere classified Information Systems not elsewhere classified Cancer topo ): menthol quantum energy decomposition predict solute partitioning hydrophobic eutectic microenvironment dominant solvation motifs conventional organic solvents molecular driving forces biphasic molecular dynamics molecular pollutants trioctylphosphine oxide thermodynamic stabilization sustainable alternatives strong dispersion rational screening prototypical system multiscale strategy microscopic origin methodology captures mechanistic interpretation computational framework combine monophasic Hydrophobic eutectic solvents (HES) are emerging as sustainable alternatives to conventional organic solvents for the extraction of molecular pollutants from water. 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. The extension of the workflow to a second experimentally relevant HES provides additional evidence supporting the transferability of the mechanistic interpretation and illustrates its potential as a computational framework for the rational screening and design of HES formulations. 2026-09-29T00:00:00Z Text Journal contribution 10.1021/acs.jpcb.6c04088.s001 https://figshare.com/articles/journal_contribution/Unveiling_the_Molecular_Driving_Forces_of_Pollutant_Extraction_by_Hydrophobic_Eutectic_Solvents/34028752 CC BY-NC 4.0