Multiscale simulations
We apply multiscale simulations to understand, predict and optimise polymeric processes and materials.
We use quantum and atomistic scale simulations, including molecular dynamics and Monte Carlo methods, to explain observed phenomena and generate predictions that guide experimental work. At the reactor scale, simulations enable improved control and optimisation of polymerisation processes.
We currently investigate the reaction mechanisms in new stimuli-responsive polymers based on dynamic chemistry, the role of organocatalysts in polymerisation processes, redox processes in polymers for batteries and polymerisation kinetics. We also work on the molecular modelling of polymer blends to predict their miscibility and mechanical properties.