ArticlePrecision chemistry2026
Micelle and Inverse Micelle Structure Driven Viscoelasticity and Phase Separation in 2‑Isobutoxyethanol-Water Mixtures: Insights from All-Atom Simulations.
Article in Precision chemistry, 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
The molecular association between 2-isobutoxyethanol (IBE) and water in mixed polar solvents was investigated by using all-atom molecular dynamics simulations over a wide composition range. Structural analyses, including radial distribution functions (RDFs) and potentials of mean force (PMFs), reveal that hydrogen bonds between IBE-water are significantly stronger than those in IBE-IBE and water-water pairs, as evidenced by higher RDF peak intensities, deeper contact minima, and slower hydrogen-bond autocorrelation decay. These robust interactions promote the formation of large, stable heterogeneous clusters connected via hydrogen-bond networks. Dynamical properties show a pronounced slowdown of IBE self-diffusion with decreasing the mole fraction of 2-isobutoxyethanol (
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