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

• DOI: 10.1021/acs.jctc.3c00223
• Publication Date: 2023-05-22T18:40:12Z
• Authors: Matej Kanduč; Cosima Stubenrauch; Reinhard Miller; Emanuel Schneck
• Keywords: Affinities

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 behavior surfactants, important challenges have remained. Notably, characteristic time scales surfactant exchange among micelles, interfaces, bulk solution typically exceed currently accessible atomistic molecular dynamics (MD) simulations. Here, we circumvent this problem by introducing a framework that combines general thermodynamic principles self-assembly interfacial adsorption MD This approach provides full description based on equal chemical potentials connects concentration, experimental control parameter, surface density, suitable parameter Self-consistency is demonstrated for nonionic C12EO6 (hexaethylene glycol monododecyl ether) at an alkane/water interface, which pressure isotherms are computed. The agreement between simulation results experiments semiquantitative. A detailed analysis reveals used model captures well interactions surfactants interface but less so their affinities incorporation into micelles. Based comparison other recent studies pursued similar modeling challenges, conclude current models systematically overestimate aggregates, calls improved future.