Simulations at both quantum scale and atomistic scale (domain of molecular dynamics and/or of Monte Carlo simulations) are extensively used to provide understanding and 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 reaction mechanisms in novel responsive polymers based on dynamic chemistry, organocatalysts for new polymerization processes, redox processes in polymers for batteries and polymerization kinetics. Molecular modeling of polymer blends to predict miscibility and mechanical properties is also a subject of interest.

Coordinator: Fernando Ruipérez