Investigation of nanoemulsion interfacial properties: A mesoscopic simulation

The interfacial and structural properties of lycopene nanoemulsions stabilized by modified octenyl succinic anhydride (OSA) starch were studied by dissipative particle dynamics (DPD) simulations. These dynamics simulations accurately reproduce nanoemulsion formation from dispersion to aggregation. NMR diffusivity studies provided data that were consistent with the model output, indicating that the model successfully reveals lycopene embedment in the emulsion as well as interactions between lycopene and starch molecules, which limit their respective movements. The interface between the oil and water phases, and emulsifier amphiphilicity, were apparent in the simulation snapshots and OSA starch density profiles. The simulations and experimental studies reveal that the emulsifier reduces interfacial tension more effectively within a suitable concentration range. The root mean square (RMS) end-to-end distance and Raman spectroscopic analysis both show that the emulsifiers at the interface are aligned and become more ordered at higher concentrations. These findings expand our understanding of this nanoemulsion system.