New materials for smart filters
Gas mask technology has existed for over a century yet the way they work has not changed very much. Originally, the filters used activated charcoal to adsorb – to chemically attract impurities to the surface of the filter material – and hence filter the air.
In 2017, the Department of Defence called for the development of new state-of-the-art gas mask technology for Australian soldiers. The impetus being to provide better protection against common chemicals like ammonia and chlorine – modern gas mask canisters have limited effectiveness against chemicals like these.
RMIT’s Dr Ravichandar Babarao, in collaboration with CSIRO and Monash University, is using computational modelling at NCI Australia to evaluate the use of new materials called Metal-Organic Frameworks (MOFs) in filters, making much needed upgrades possible.
In order to update gas mask technology for the modern age, Dr Babarao considered new smart porous materials (MOFs) for their abilities to capture, store, and separate gases. In the last two decades, scientists have created more than 88,000 MOFs, each with different topology and functionality.
Diffusion of guest molecule within the pores of a prototype metal organic frameworks (demonstrated with carbon dioxide molecule).
MOFs are incredibly porous crystal structures, and scientists can tune the size, shape and chemical characteristics of those pores to deliver new adsorption properties. This means that they have the potential to filter the air more effectively.
Testing of each MOF for its usefulness would take years, but through the computational screening process Dr Babarao could determine the expected performance of a MOF. He could therefore dramatically narrow down the list of materials for the experimental scientists to consider.
Dr Babarao says, “NCI helps to do the calculations effectively and faster. It wouldn’t be possible to do this work without NCI.”
This project has used more than 3.5 million hours of computing at NCI.
Working with Australian supercomputing facilities NCI and the Pawsey Supercomputing Centre, Babarao was not only able to accelerate the discovery of new materials, but could also simulate test conditions that may be too difficult or dangerous to produce in a lab, for example ultra-high pressure or high temperature.
The work on MOFs could also help in a range of other areas that require specific reaction or attraction of chemicals, whether that be removal of harmful pollutants in the air or filtration of water for human consumption and agriculture.
Looking into the future and different use cases, there is also the potential to use MOFs to store water from the air through adsorption within the pores, capture CO2 from different point sources or separate gases or liquid more effectively. This may help solve some issues with the ever-increasing demand for drinking water in both developed and developing countries as well as the global warming effect.
Read more about Dr Ravichandar Babarao: