Friday, 12 November 11:00am – 12:00pm

This seminar will be delivered via Zoom – Please email chemistry.researchsupport@sydney.edu.au for zoom link and password.

Speaker: Professor Adam Willard; Massachusetts Institute of Technology (MIT)

Host: Associate Professor Ivan Kassal

Title: Simulating exciton dynamics in disordered molecular systems

Abstract: Excitons (Coulombically bound electron-hole pairs) are responsible for transporting energy in many molecular systems, such as in photosynthetic light-harvesting systems, and for mediating the interconversion of photons and free charge carriers, such as in photovoltaic and solid-state lighting systems. The dynamics of excitons in disordered condensed phase molecular systems depend significantly on how molecules are arranged within the system. This dependence suggests an opportunity for the use of molecular design to engineering materials with specific or exotic energy transport properties. However, modeling these systems presents a significant scientific challenge. In this talk, I will present my group’s efforts in developing methods to simulate the dynamics of excitons in disordered molecular systems. I will describe how we incorporate information from molecular dynamics simulation into coarse-grained exciton models and what we can learn from doing so. I will then discuss how we can extend our approaches to the design of multi-chromophoric systems capable of performing elementary quantum computations upon photo-excitation and discuss some of the challenges associated with realizing these systems in the lab.