The research of our group has a strong focus on understanding the mechanisms of adsorption of biological and organic molecules on inorganic surfaces. We aim to achieve this primarily through molecular dynamics simulations.
As some of these calculations are computationally very demanding, having an unrestrained access to a cluster computer is highly valued. This unrestrained access is what we have achieved through the use of NeCTAR facilities through the SA node. In the most recent set of simulations, we investigate adsorption of an organic dye molecule on a range of solid/fluid interfaces for the purpose of increasing the efficiency of dye-sensitized solar cells.
As we use outputs of these simulations to iteratively design solvent and solid surface features, it is advantageous to always be able to immediately access our instances in the NeCTAR cloud and start simulations as soon as possible. Using this high throughput strategy, we are currently on a pathway of identifying a solid/solvent system that will be subjected to further experimental work in our group.