Molecular dynamics simulations as support for experimental studies on surfactant interfacial layers

Surfactants play an increasingly important role across diverse scientific and industrial domains. Gaining a deeper understanding of their molecular behavior at various interfaces is thus becoming ever more essential. Despite considerable advances in experimental techniques, challenges in capturing the detailed molecular-level behavior of surfactants at interfaces persist. In this work, we discuss the potential of combining various experimental methods with atomistic molecular dynamics (MD) simulations in studies of surfactant interfacial layers. MD simulations have emerged as a powerful tool that provides detailed insights into molecular structures and dynamic properties, some of which are inaccessible through experimental means alone. By re-examining existing MD simulation data and directly comparing them with experiments, we illustrate how MD simulations can be used to validate and support thermodynamic models and interpret spectroscopy and scattering data. While combining scattering experiments on Langmuir layers of insoluble surfactants with simulations seems to be well-established by now, we emphasize the growing capability of scattering techniques to investigate also the more disordered Gibbs layers of soluble surfactants. Here, MD simulations can now connect the pressure and adsorption isotherms with the equation of state. In light of the ongoing parallel developments of computational and experimental methods, their synergistic use can be expected to drive future progress in surfactant research.