The Peters group studies chemical reaction kinetics, nucleation kinetics, and catalysis in a variety of contexts. They use electronic structure theory, molecular simulation, microkinetic models, and stochastic modeling techniques. They develop new tools for rare events simulations and mechanistic hypothesis testing. Current projects focus on solute precipitate nucleation, polymorph selection, nanoparticle nucleation and growth, and catalysis by isolated metal atoms on amorphous supports.
The Doherty group is broadly interested in crystal engineering in support of product and process design for crystalline products, particularly for pharmaceutical applications. They are interested in all aspects of manipulating and controlling the properties of crystals, including nucleation, growth, dissolution, polymorph transitions, solvent effects, and the influence of impurities and additives on crystal shape.
A collaboration between the Doherty and Peters groups looks into nucleation processes in hydrates and water, and in particular, when induced using laser excitation. The Peters and Scott groups collaborate to use experiments and computational methods to understand the catalytic activity of single metal atoms or organometallic complexes grafted to amorphous supports. They also work to understand the precursor reduction, nucleation, and autocatalytic growth steps in metal nanoparticle synthesis.
The Fredrickson group has developed rare event sampling techniques for field-based simulations of phenomena including nucleation of ordered block copolymer mesophases and identification of kinetic pathways for defect elimination in directed self-assembly approaches to advanced semiconductor patterning (lithography). The group is also developing models to understand non-solvent-induced phase separation processes for forming asymmetric membranes used in water purification and separations.