Quantifying surfactant adsorption at fluid interfaces by combining X-ray reflection and simulation
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arXiv
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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866917112083120128 |
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| author | Dormann, Kay-Robert Reed, Joshua Mitlewski, Daniel Kanduč, Matej Liebchen, Benno Schneck, Emanuel |
| author_facet | Dormann, Kay-Robert Reed, Joshua Mitlewski, Daniel Kanduč, Matej Liebchen, Benno Schneck, Emanuel |
| contents | Adsorption of surfactants to fluid interfaces occurs in daily-life and technological contexts like dish washing and oil spill remediation. The surfactant surface coverage $Γ$ governs interface characteristics like tension $γ$, viscoelastic properties, and the stability of thin foam films. Directly measuring $Γ$ as a function of the bulk concentration $c$ is highly desirable but challenging, particularly for non-ionic surfactants that lack easily detectable labels. Here, we propose a generic approach to deduce the adsorption isotherm $Γ(c)$: As a first step, we use atomistic molecular dynamics simulations of surfactant-loaded air/water interfaces with known $Γ$ to obtain interfacial electron density profiles. From these profiles, we then compute theoretical X-ray reflectivity curves, which we compare with experimental measurements to find the matching $c$. We focus on two non-ionic surfactants (C$_{12}$EO$_6$} and $β$-C$_{12}$G$_2$}) with previously verified force fields to demonstrate how this combined approach of experiments and simulations can determine the adsorption isotherm. By using the equation of state $γ(Γ)$ from simulations, our results replicate the measured surface tension isotherms $γ(c)$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_23248 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quantifying surfactant adsorption at fluid interfaces by combining X-ray reflection and simulation Dormann, Kay-Robert Reed, Joshua Mitlewski, Daniel Kanduč, Matej Liebchen, Benno Schneck, Emanuel Soft Condensed Matter Biological Physics Adsorption of surfactants to fluid interfaces occurs in daily-life and technological contexts like dish washing and oil spill remediation. The surfactant surface coverage $Γ$ governs interface characteristics like tension $γ$, viscoelastic properties, and the stability of thin foam films. Directly measuring $Γ$ as a function of the bulk concentration $c$ is highly desirable but challenging, particularly for non-ionic surfactants that lack easily detectable labels. Here, we propose a generic approach to deduce the adsorption isotherm $Γ(c)$: As a first step, we use atomistic molecular dynamics simulations of surfactant-loaded air/water interfaces with known $Γ$ to obtain interfacial electron density profiles. From these profiles, we then compute theoretical X-ray reflectivity curves, which we compare with experimental measurements to find the matching $c$. We focus on two non-ionic surfactants (C$_{12}$EO$_6$} and $β$-C$_{12}$G$_2$}) with previously verified force fields to demonstrate how this combined approach of experiments and simulations can determine the adsorption isotherm. By using the equation of state $γ(Γ)$ from simulations, our results replicate the measured surface tension isotherms $γ(c)$. |
| title | Quantifying surfactant adsorption at fluid interfaces by combining X-ray reflection and simulation |
| topic | Soft Condensed Matter Biological Physics |
| url | https://arxiv.org/abs/2511.23248 |