# Multiscale Insights into the Genesis of Pickering Emulsions: Nanomixing and Interfacial Design of Surface-Active Silica Particles

## TL;DR

This paper explores how surface-active silica particles stabilize oil-water emulsions, revealing how their design affects emulsion stability and function.

## Contribution

A combined computational-experimental approach reveals nanoscale design rules for Pickering emulsions using aliphatic ligand architecture.

## Key findings

- Longer aliphatic ligands improve interfacial stability at lower surface coverage.
- Janus particles create more robust emulsions with unique nanomixing behavior.
- Simulations accurately predict phase inversion transitions matching experimental results.

## Abstract

Pickering emulsionsliquid–liquid
dispersions stabilized
by solid particlesoffer a sustainable route for oil extraction,
fine chemistry, organic synthesis, and catalysis applications. The
formulation of Pickering emulsions involves surface-active particles
that selectively adsorb at the interface between immiscible liquids.
However, the nanoscale mechanisms that govern particle adsorption,
interfacial nanostructuring, and emulsion stability remain elusive.
Here, we combined molecular dynamics and dissipative particle dynamics
simulations with emulsification experiments to elucidate how the length,
surface density, and architecture (Janus vs homogeneous) of aliphatic
ligands grafted on silica particles dictate interfacial assembly and
emulsion formation in the toluene–water system. We found that
longer aliphatic chains enhance the interfacial organization and stability
at lower surface coverage, improving both cost efficiency and sustainability.
Moreover, Janus architectures generated more robust emulsions and
exhibited distinct interfacial nanomixing behavior compared with homogeneous
particles. The simulations accurately predicted phase inversion transitions,
consistent with experimental observations coupling water–toluene
nanomixing at the microscale to emulsification at the mesoscale. This
combined computational–experimental approach revealed new design
rules for engineering particle–liquid interfaces with tailored
stability and functionality at the nanoscale, with potential impact
for surface-active catalyst design.