Regensburg 2025 – scientific programme

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Modeling and Simulation of Soft Matter I

CPP 17.6: Talk

Tuesday, March 18, 2025, 11:00–11:15, H38

Stabilization of Sodium Dodecyl Sulfate Reverse Micelles in Acid Solutions and Toluene from Molecular Dynamics Simulations — •Qixuan Li — Ruhr University Bochum, Bochum, Germany

The anionic surfactant Sodium dodecyl sulfate (SDS) forms reverse micelles (RMs) in two non-miscible components above the critical micelle concentration. Although the RMs in salt or alkali solution has been investigated in previous studies, less is known on the working mechanism of acids in SDS RMs. Here, we employ all-atom molecular dynamics simulations using Generalized Amber Force Field (GAFF) to investigate the effects of chloroauric acid (HAuCl4), fluoroboric acid (HBF4), phosphoric acid (H3PO4) and perchloric acid (HClO4) solutions on the stability of the RMs through spontaneous self-assembly in toluene. We find that all kinds of acids can stabilize micellar structure, and in particular high concentration of acids can significantly enhance the stability of RMs. In addition, H2PO4- anions tend to accumulate close to the RM surface, because they can form stable hydrogen bonds with the sulfate-based headgroup of SDS molecules or hydrated protons. Our findings can help to rationalize the impact of different acids on the RMs stability and in turn on the metallic nanoparticles synthesis where the RMs are used as nanoreactors.

Keywords: surfactant; sodium dodecyl sulfate; reverse micelle; molecular dynamics simulation; acid