A major use case for high-performance computing in research comes from the detailed modelling of atomic interactions. Whether for materials design or chemical analysis, being able to understand the processes taking place within a chemical reaction at an electronic level is crucial. NCI’s supercomputer provides the backbone for the research helping us understand and improve our chemical and industrial processes.

Dr Chenghua Sun from the Swinburne University of Technology is specifically interested in the structure and behaviour of catalysts during a chemical reaction. These materials, such as the metallic pigment titanium dioxide, are used to kick-start chemical reactions based on the interactions of liquids and gases with the physical surface. The shape of its surface, including any defects or deformations, plays a large role in the catalyst’s effect during the reaction.

To understand exactly what catalysts are doing during reactions, they need to be modelled in various high pressure and high temperature situations. Then, researchers compare the model output with images taken of actual reactions using an electron microscope.

Dr Sun says, “High-performance computing can offer electron-level understanding and provide an exact explanation for the observed data that we see in our experiments.”

Research combining modelling and experimental data is much more valuable than research focusing on either one on their own. By allowing researchers to extend their focus beyond the pure experimental methods, NCI is making more ambitious and exciting research possible.

Dr Sun says, “In the future, I wish to extend my current catalysis studies to include more reactions, like ammonia synthesis at room temperature and more complicated cases like methane combustion. These topics are of paramount importance for industry.”

This research highlight was originally published in the 2017-2018 NCI Annual Report.