Multiscale Simulation of Nanoparticle Aggregation for Scale Up of High - Rate Synthesis Methods NSF

Iowa State University, the University of Minnesota, and Kansas State University have joined forces in an interdisciplinary team specializing in multiscale simulation and experiments ranging from the atomic scale to nanoparticle processing scales to attack the important problem of controlling nanoparticle aggregation in high-rate synthesis methods. The project integrates theoretical simulations and experimental validation (see Fig. 1 below) of phenomena starting from surface forces at the atomic scale, to particle aggregation at the nanoscale, to shear-induced restructuring of nanoparticle clusters at the micron scale, up to cluster dynamics in turbulent reacting flow at the process scale. The multiscale simulation techniques developed in this project will be applicable to the scale up of a wide range of nanoparticle synthesis methods to industrial production, and will allow for the a priori design and optimization of commercial processes for producing nanoparticles. This research will ultimately benefit the chemical and pharmaceutical industries in their efforts to prevent nanoparticles from aggregating into larger clusters, which can alter the fundamental characteristics of their products.