ArticleChemistryOpen2026
Competitive Interfacial Partitioning in Cetyltrimethylammonium Bromide Self-Assembly: A Coarse-Grained Study Across Deep Eutectic Solvents.
Article in ChemistryOpen, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Understanding surfactant self-assembly in deep eutectic solvents (DES) is fundamentally challenging, and computational efforts for in silico screening are frequently hampered by the computational expense of all-atom simulations. To circumvent these limitations, we present newly parameterized and rigorously validated coarse-grained Martini 3 models for the cetyltrimethylammonium (CTA) cation and glycerol. We deploy these models to unravel the anomalous phase behavior of cetyltrimethylammonium bromide (CTAB), which forms stable micelles in Glyceline (2:1 mixture of glycerol and choline chloride) but is macroscopically insoluble in the urea-based DES, Reline (2:1 mixture of urea and choline chloride). By simulating surfactant titration across a mixed Glyceline-to-Reline gradient, we analyze solvent-component interactions with the micelles. Thermodynamic and spatial distribution analyses (MDDF, RDF,
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