Theory and Simulations

Simulations at both quantum scale and atomistic scale (domain of molecular dynamics and/or of Monte Carlo simulations) are extensively used to provide understanding to substantiate explanations for the observed phenomena and make predictions that would guide the experimental work.  Simulations at reactor scale guide the control and optimization of the polymerization processes.

Current efforts include understanding and predicting organocatalyst and photo initiators for new polymerization processes, reaction mechanisms in novel responsive polymers based on dynamic chemistry, redox processes in polymers for batteries, polymers/CO2 interactions, single-fission molecules for photovoltaics and polymerization kinetics, and function and stability of DNA oligomers in non-conventional solvents.

Molecular modeling of polymer blends to predict miscibility and mechanical properties is also a subject of interest.

Research Groups involved