Combining scattering, molecular simulations, and thermodynamics for the study of surfactant adsorption to fluid interfaces

17 Dec 2025, 14:00
20m
ILL50-110 (ILL50)

ILL50-110

ILL50

71 avenue des Martyrs 38000 Grenoble

Speaker

Emanuel Schneck (TU Darmstadt)

Description

Adsorption of surfactants to fluid interfaces occurs in technological and daily-life contexts. The surfactant surface coverage $\Gamma$ governs interface characteristics like tension $\gamma$, viscoelastic properties, and the stability of thin foam films. Typical experiments merely yield the tension isotherm $\gamma(c)$, where $c$ is the bulk concentration. Parameter-based models of surfactant adsorption therefore rely on thermodynamic relations between $\gamma(c)$ and the adsorption isotherm $\Gamma(c)$, which are, however, often impractical, so that a direct determination of $\Gamma$ is desirable. We combine various scattering techniques with atomistic molecular dynamics (MD) simulations for the determination of $\Gamma$ for single- and two-component surfactant solutions. Moreover, with the help of free energy calculations in MD simulations we predict $\gamma(c)$ curves for direct comparison and validation with available experimental data. Finally, we combine grazing-incidence X-ray diffraction with MD simulations to characterize structural correlations in surfactant adsorption layers.

Primary authors

Joshua Reed (TU Darmstadt) Kay-Robert Dormann (Technische Universität Darmstadt) Matej Kanduč (Jožef Stefan Institute) Emanuel Schneck (TU Darmstadt)

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