The performance of organic electronic devices such as solar cells is sensitive to the structural properties of organic semiconductors on a wide range of length scales from the atomic level up to the 100-nm scale. Elucidating these structural properties and how they correlate with electronic properties on all relevant length scales is thus highly challenging. To address this issue, we are developing coarse-grained computational models to study the self-assembly of the nano-scale structure and its impact on functional properties such as energy and charge transport in organic semiconductor materials like conjugated polymers.
The dynamics of liquids when they are confined by surfaces on the nano scale can deviate significantly from those at the macroscopic level. In particular, due to high surface-to-volume ratios, interface effects can dominate flow phenomena. We are using statistical mechanics and fluid dynamics to understand how molecular-scale surface interactions can be exploited to control nano-scale fluid flows, with a focus on applications to electrokinetic energy conversion processes.
Porous Functional Materials
Synthetic porous solids such as metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and porous organic cages (POCs) have attracted increasing attention due to their applications in heterogeneous catalysis, gas storage and molecular separation. We are using computational methods to design and screen novel materials for enhanced functional properties, in collaboration with the experimental research groups of Christian Doonan and Chris Sumby at the University of Adelaide.