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How water reverse micelles solubilize polyphenols: An all-atom simulation perspective
Colloids and Surfaces A: Physicochemical and Engineering Aspects. 2026. Vol. 733. Article 139276.
Molecular dynamics (MD) simulations were employed to investigate the solubilization of gallic acid (GA) and quercetin (QCTN) in water reverse micelles (RMs) stabilized by sodium bis(2-ethylhexyl) sulfosuccinate (AOT) in isooctane, carbon tetrachloride (CCl4), and supercritical carbon dioxide (scCO2). The results revealed distinct solvent-dependent RM morphologies: ellipsoidal and near-spherical in isooctane, near-spherical in CCl4, and elongated, and even worm-like structures in scCO2. The localization and effect of ethanol as a co-surfactant were also highly solvent-specific. Ethanol significantly increased shape anisotropy in isooctane but had a negligible effect in scCO2, where it preferentially partitioned into the bulk phase. Hydrogen bonding analysis and radial distribution functions indicated distinct localization of the solubilized compounds: GA resided at the AOT/water interface or in the water core, whereas QCTN was found exclusively at the micellar corona. This difference led to distinct interaction patterns with AOT, water, and ethanol. Furthermore, micellar confinement altered the conformational equilibrium of QCTN, stabilizing its s-trans conformation and reducing its conformational flexibility compared to pure solvents. Finally, self-diffusion coefficients confirmed the formation of stable RMs and highlighted the superior mass transport properties of scCO2-based systems. The theoretical predictions from this study provide a molecular-level perspective on the structure–property relationships in RMs, thereby informing the design of tailored solubilization systems.
Language:
English
Keywords: wormlike micellesчервеобразные мицеллысверхкритические флюидыSupercritical fluidsклассическая молекулярная динамикаclassical molecular dynamicssolubilizationсолюбилизация
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