Game-Changing Compound Research an Award Winner for NCI User
Dr. Babarao was the recipient of the prestigious 2016 Victoria Fellowship in Physical Sciences, as well as the RACI 2016 Rennie Memorial Award for excellence in research in Chemical Science.
With the supercomputing facilities available at NCI, Dr. Babarao used advanced simulations to accelerate the discovery of new porous materials, particularly in regards to the development of metal-organic frameworks, or MOFs.
MOFs are crystalline materials built from metal ions or clusters, bridged by organic links to form one, two or three-dimensional structures. Unlike traditional porous materials, MOFs can be easily tuned to alter the pore connectivity, surface area, framework topology, pore size and pore volume to match a wide variety of applications and situations.
These compounds have the potential to be used throughout a wide range of industrial applications, from storing gases such as hydrogen and methane, to the energy-efficient capture of carbon dioxide and other pollutants.
“Millions of hypothetical MOFs can be made in principle, although experimentally synthesising and characterising each material is extremely difficult, time-consuming, and expensive” explains Dr. Babarao.
“To this end, identifying the optimal materials using advanced computational techniques is critical to the successful manufacture of robust porous materials with enhanced efficiency for a desired application.”
While there is currently a lack of knowledge regarding the performance of MOFs in real-world applications, Dr. Babarao hopes that these computer simulations will lead to a greater understanding of their stability and structure, and an improvement in their robustness, potentially leading to their widespread commercialisation and adoption within key industries.