Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents.
- 1Universidad Nacional de Colombia , Departamento de Química, Av. Cra 30 45-03, Bogotá111321, Colombia.
- 2Department of Physics, University of Rome Tor Vergata, via della Ricerca Scientifica 1, Rome00133, Italy.
- 3Department of Chemistry, Materials and Chemical Engineering "Giulio Natta", Politecnico di Milano, Milano20133, Italy.
Abstract
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.
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BibTeX
@article{gomez2026unveiling,
title = {{Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents.}},
author = {Sara Gómez and Usman Ali and Alessia Muroni and Andrea Mele and Maria Enrica Di Pietro and Tommaso Giovannini},
journal = {The journal of physical chemistry. B},
year = {2026},
month = oct,
doi = {10.1021/acs.jpcb.6c04088},
url = {https://europepmc.org/article/MED/42916736},
note = {CC BY},
}
RIS
TY - JOUR
TI - Unveiling the Molecular Driving Forces of Pollutant Extraction by Hydrophobic Eutectic Solvents.
AU - Sara Gómez
AU - Usman Ali
AU - Alessia Muroni
AU - Andrea Mele
AU - Maria Enrica Di Pietro
AU - Tommaso Giovannini
PY - 2026
DA - 2026/10/01
JO - The journal of physical chemistry. B
DO - 10.1021/acs.jpcb.6c04088
UR - https://europepmc.org/article/MED/42916736
AB - 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.
SN - 1520-6106
SN - 1520-5207
ER -