Multiscale modelling of excitonic materials (and other things)
Dr Andrew Christofferson
- RMIT University
Thursday 24 November, 12.15pm
Abstract
Multiscale modelling, defined here as the combination of molecular dynamics (MD) simulations and quantum chemical (QC) calculations, has already achieved great success in describing the structural and electronic properties of materials, and shows great promise in the development and understanding of excitonic materials. Over the past three years we have developed a method to rapidly model the aggregation behaviour of monomeric and polymeric chromophores using MD simulations, followed by QC calculations to explore the optical and electronic properties of the aggregates. To date, this method has allowed us to explain aggregation-induced exciton quenching in perylene diimide (PDI) derivatives, through-space charge transfer in naphthalene diimide (NDI) polymers, and colour tuning of solid-sate NDI-based emissive materials. In this talk, both the successful outcomes and limitations will be discussed, as well as application of multiscale modelling to other systems such as liquid metals and nanomaterials.
About the speaker
Dr Andrew Christofferson received a bachelor’s degree in chemistry from Montana State University, USA, and a PhD in chemistry with a focus on computational chemistry from the University of Birmingham, UK. Following postdoctoral work at the National Institute of Biological Sciences in Beijing, China, he joined RMIT University as a research fellow in 2012. In his current position as a lecturer at RMIT, he uses molecular dynamics simulations and quantum chemical calculations to complement the experimental data of his collaborators to determine atomistic models of self-assembled materials, polymers, biomaterial interactions, liquid metals, ionic liquids, and deep eutectic solvents.
