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

Abstract

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.

Dispersion state phase diagram of citrate-coated metallic nanoparticles in saline solutions

“…These variables are crucial in modulating the physicochemical properties of the resulting NPs (e.g., chemical reactivity and surface plasmon resonance frequency) 15 . Nonetheless, the interplay and relationships of these variables are poorly understood at the molecular level, especially in relation to the dispersion state, which is central when developing new NP-based technologies 16,17 .…”

Diverse Particle Carriers Prepared by Co‐Precipitation and Phase Separation: Formation and Applications

“…During the co-precipitation process, rapid mixing plays an important role in loading the active inside the nanoparticles and achieving nanoparticles with smaller size and size distribution. [25,26,27] The self-assembly of nanoparticles upon the mixing of solvent and anti-solvent is schematically demonstrated in Figure 1a. [22] Organic active and amphiphilic diblock copolymer are previously dissolved in an organic solvent.…”

“…To load the cargo in the nanoparticles, organic active and polymer molecules co‐precipitate upon the solvent exchange. During the co‐precipitation process, rapid mixing plays an important role in loading the active inside the nanoparticles and achieving nanoparticles with smaller size and size distribution [25,26,27] …”

Evolution of Polymer Colloid Structure During Precipitation and Phase Separation

“…In such a case, the equilibrium microstructure is determined by a competition of interfacial energies, 21 , 22 which can be tuned by end-group functionality or the addition of amphiphilic molecules. 7 , 23 Resulting morphologies can range from Janus to partially and fully engulfed core–shell structures, depending on the species’ relative affinities for one another and for the antisolvent.…”