Multi-Scale Modeling of Complex Fluids: Surfactants, Colloids, and Polymers and their Applications

Ronald Larson from Univ of Michigan

Surfactant solutions, polymers, and latex colloidal solutions containing telechelic “HEUR” polymers self-assemble in water into a variety of structures, including long, entangled micelles as well as polymer gels and colloid/polymer gels that are important for consumer products, paints, and drug release formulations. The complex structures of these solutions require multi-scale modeling that includes atomistic, and coarse-grained molecular simulations, as well as colloidal scale simulations to connect rheological and other transport properties to molecular composition. We show examples of such modeling, including the use of accelerated sampling methods, such as Umbrella Sampling, Forward Flux Sampling, and Metadynamics, with application to commercial surfactant and polymer solutions that bridge more than 15 decades of time scales.