Experimental and computational investigation into the chemical and physical properties of metal clusters

Experimental and computational investigation into the chemical and physical properties of metal clusters
December 17, 2014 Sarah Nisbet

Greg Metha

Associate Professor Greg Metha

The global population of over six billion people is effectively supported by ammonia, used to create the synthetic fertilizers used by farmers all over the world.

Ammonia is the result of a chemical reaction between nitrogen and hydrogen – a reaction that consumes 1% of the world’s annual energy.

Greg Metha, head of Chemistry at the University of Adelaide is committed to researching these catalytic reactions, and with the help of eResearch SA’s supercomputing facilities, is breaking new ground with unique nano-sized catalysts, called clusters.

Greg’s current research is a combined experimental and computational investigation into the chemical and physical properties of metal clusters and their interactions with several important molecules such as Nitrogen, Hydrogen, and Carbon Dioxide.

The ability to accelerate chemical reactions by introducing smaller catalytic material will reduce capital costs, improve chemical and energy efficiency, reduce environmental impact and allow more rapid product development in the future.

“Most of the world’s catalysts are made up of very expensive metals, but we’ve found as we make these catalysts smaller, new properties emerge, and we can use these tiny clusters to drive chemical reactions that are cheaper and more energy efficient – this is essentially a type of quantum effect,” Greg says.

“Our computational investigations exclusively involve the use of density functional theory, which is the only type of quantum code possible for our metallic systems.

“The result of these calculations assist with the interpretation of our experimental results and also point us to new directions in our experimental efforts.”

An important outcome of Greg’s work has been his contribution to the task of benchmarking various computational methods against his extensive experimental data.

With the assistance of eResearch SA’s supercomputers, enabling computationally intensive simulations, Greg has developed specific density functional systems enabling his team to calculate cluster properties more accurately and efficiently allowing Greg and his team to make significant progress in understanding the chemical reactivity of metal clusters.

“The size of the molecular systems we’re working with necessitate significant computational time,” Greg says.

“The extensive access and use of eResearch SA’s facilities is critical for this dual experimental and theoretic approach to continue in a timely manner.”

In addition to his work with metal clusters, Greg is also using eResearch SA’s facilities to better understand the health benefits of the common spice, turmeric.

Adelaide University colleague Tak Kee has enlisted Greg to analyse data for his work on curcumin, the element responsible for the yellow pigment in turmeric.

Curcumin is thought to have great health benefits, particularly in relation to preventing cancer, and Greg has been using eResearch SA’s supercomputers to analyse Kee’s extensive data on the subject.

“It is proposed that once curcumin enters the body it binds to copper and iron and it breaks down to initiate its medicinal effects”, Greg says.

“What we’re now trying to delve further into is why this binding behaviour helps the body to stave off diseases like cancer.”
“eResearch SA is now working with us to figure out what new computing architecture we will need as we move forward in all aspects of our research,” Greg continues.

“We are really looking forward to working with the latest supercomputer resources they are sourcing.”

Our Partners

University of South Australia logo
Adelaide uni logo
Flinders university logo