Molecular Design of Self-Assembling Copolymer and Surfactant Systems

Many novel applications of copolymer and surfactant systems take advantage of their unique microstructure and phase behavior. Example applications include performance polymers, stabilizers for pharmaceutical suspensions, templates for nano-materials, and water-based coatings. The challenge in molecular level design of such systems lies in having predictive models that include the physics that emerges from finite-size effects, varying dimensionality, surface forces and interplay of multiple length and time scales.

In this presentation, we introduce a novel molecular theory for multi-scale modeling of complex fluid assemblies. This computationally efficient classical density functional theory can predict the effects of molecular size, branching, and functional groups on interfacial properties and microstructure. Predictions of the theory are in agreement with molecular simulation results and experiment for phenomena such as polymer depletion, potential of mean force between nano-colloids, and surface-induced segregation – key elements in polymer-colloid systems and in coatings of polymer blends. The presentation will examine how this model combined with other physically intuitive theories can be used as tools of molecular design in copolymer and surfactant systems.