ArticleJournal of chemical theory and computation2024
Interface Adsorption versus Bulk Micellization of Surfactants: Insights from Molecular Simulations.
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed.
- Calcium-Regulated Self-Assembly of Zwitterionic/Cationic Surfactant-Counterion Complexes: Molecular Dynamics Insights into the Suppression of Wormlike Micelle Growth.Molecules (Basel, Switzerland) · 2026Article
- A cationic single-chain bolalipid forms stable vesicles with distinct interfacial behavior.Biophysical journal · 2026Article
- Hydration Free Energies of Linear Alkanes: Systematic Deviations in Common Water Models and Their Correction.The journal of physical chemistry. B · 2026Article
- Pore-scale influence of surfactants on evaporation in a porous medium.Scientific reports · 2026Article
- Article
- Interface Adsorption versus Bulk Micellization of Surfactants: Insights from Molecular Simulations.Journal of chemical theory and computation · 2024Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Surfactants play essential roles in many commonplace applications and industrial processes. Although significant progress has been made over the past decades with regard to model-based predictions of the behavior of surfactants, important challenges have remained. Notably, the characteristic time scales of surfactant exchange among micelles, interfaces, and the bulk solution typically exceed the time scales currently accessible with atomistic molecular dynamics (MD) simulations. Here, we circumvent this problem by introducing a framework that combines the general thermodynamic principles of self-assembly and interfacial adsorption with atomistic MD simulations. This approach provides a full thermodynamic description based on equal chemical potentials and connects the surfactant bulk concentration, the experimental control parameter, with the surfactant surface density, the suitable control parameter in MD simulations. Self-consistency is demonstrated for the nonionic surfactant C
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.