Multi-phase interfacial phenomenon of demulsification by the solid particles on a view of phase behavior

Demulsification over solid materials is a promising technique to remediate the emulsified oily wastewater but the important interface phenomenon has yet not been well understood by the common simulation at a molecular level. In this work, this interface phenomenon of demulsification over solid particles was investigated by the molecular dynamics (MD) simulation with a view of phase behavior. It was firstly demonstrated that the migration of oil-molecule and evolution of oil-phase interface were qualified to explore the oil-water interface activity of solid materials according to the simulations on Fe2O3, SiO2, graphene and graphene oxide. Subsequently, the interfacial activity of metal-organic frameworks (MOFs) was investigated using this MD simulation. Among different MOFs, MIL-100(Fe) could adsorb the oil-molecule and improve the migration of oil-phase, causing a strong fusion as like as graphene. However, although MIL-53(Al) could strongly adsorb the oilmolecule, it inhibits the migration of oil-phase around itself, then stabilizing it as a solid emulsifier. Furthermore, the distinct interface phenomenon of MIL-100(Fe) and MIL-53(Al) has been verified by morphology of oil droplets in oil-in-water emulsion. These findings can provide a new view on revealing the demulsification mechanism and direct us to an effective approach to develop potentially useful insoluble demulsifiers.

Automated summary

The interface phenomenon of demulsification over solid particles was investigated by molecular dynamics simulation. It was found that materials like Fe2O3, SiO2, graphene, and graphene oxide exhibit oil-water interface activity. The interfacial activity of metal-organic frameworks (MOFs) was also studied, revealing the differences between MIL-100(Fe) and MIL-53(Al) in terms of oil-molecule adsorption and oil-phase migration. This research provides insights into the demulsification mechanism and the development of insoluble demulsifiers.