Kirk Engineering Lab, Cherry Auditorium

Multi-Scale Simulations of Thermodynamics and Flow of Polymeric, Colloidal, and Surfactant Materials



Ronald G. Larson



Department of Chemical Engineering, University of Michigan



Continuum-level thermodynamic, rheology, and flow properties relevant to industrial applications can now be computed from multi-scale simulations ranging from molecular dynamics (MD), Brownian dynamics (BD), and continuum fluid mechanical simulations. Molecular simulations are aided by biasing methods, such as umbrella sampling, and forward flux sampling. Reduction of computation is assisted by non-linear optimization methods, including the Genetic Algorithm and the Particle Swarm Method. We demonstrate the power of these methods by computing the dynamics and rheology of “polymer-like” worm-like surfactant solutions and colloid-polymer mixtures used in consumer and industrial products, namely shampoos and paints, and film blowing of polyethylene polymers. We also compare the predicted results to experimental data, and extract information, that is unavailable, or not easily available, from experiments alone.

Lectures / Presentations