Interface Adsorption versus Bulk Micellization of Surfactants: Insights from Molecular Simulations.

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 concen

SUBMITTER: Kanduc M 

PROVIDER: S-EPMC10902850 | biostudies-literature | 2024 Feb

REPOSITORIES: biostudies-literature