In-silico zein/tannic acid colloidal nanoparticles and their activity at oil and water interface of Pickering emulsion using molecular dynamics simulation

The computational method was used to explain the activity of zein-based colloidal nanoparticles at interface between water and oil phases. The α-zein/tannic acid colloidal nanoparticles (ZTPs) were made using three steps including dissolving α-zein (Z19) in aqueous ethanol (ZE), α-zein/tannic acid interactions and antisolvent precipitation. The ZTP showed decreased Rg and SASA as expected as well as hydrogen bonds between zein and tannic acids. Moreover, the acceleration, to simulate ultrasonication, indicated the breaking up and recoalescence after applying on the oil droplet. Subsequently, after the combination of ZTPs and acceleration at interface between oil and water phases, results confirmed the capability of the ZTPs to surround the oil phase, the increased density of oil molecules around the hydrophobic surface of ZTPs and more van der Waals interactions. These findings explain the activity of ZTPs at the interface between oil and water from molecular view.