Mechanisms of Intermolecular Interactions and Molecular Dynamics in Anionic and Nonionic Surfactant Microemulsions.

This study investigates the molecular interactions and self-assembly behaviors in microemulsions formed by alkanes, alcohols, a nonionic surfactant (C12E5), and anionic surfactants (SDBS, SDS). Utilizing quantum mechanical weak interaction analysis and molecular dynamics simulations, we explore the weak interaction forces, thermal stability, and conformation of surfactant molecules at the interface membrane. Radial distribution function (RDF) and molecular polar surface area (MPSA) analyses reveal how hydrophilic group structures influence water molecules, while reduced density gradient (RDG) diagrams provide insights into microscopic interactions.