In Silico Design Enables the Rapid Production of Surface-Active Colloidal Amphiphiles

A new technology platform built on the integration of theory and experiments to enable the design of Janus colloids with precision control of surface anisotropy and amphiphilicity could lead to a disruptive transformation in the next generation of surfactants, photonic or phononic materials, and coatings. Here, we exploit molecular dynamics (MD) simulations to guide the rational design of amphiphilic polymer Janus colloids by Flash NanoPrecipitation (FNP), a method capable of the production of colloids with complex structure without the compromise of reduced scalability. Aided by in silico design, we show in experiments that amphiphilic Janus colloids can be produced using a unique blend of hydrophobic homopolymers and the addition of an amphiphilic block copolymer. The final structure of the colloids depends on the mass fraction of each homopolymer as well as the concentration and composition of the block copolymer additive. To confirm the surface activity of the colloids, we demonstrate their potential to stabilize Pickering emulsions. This hybrid approach of simulations and experiments provides a pathway to designing and manufacturing complex polymeric colloids on an industrial scale.