“The team can identify specific features or molecules that might work better and recommend them to experimental groups to test in the lab,” Osborne said.
“We are able to calculate how changing the chemical structure of electrolyte molecules in a battery can ultimately increase the effective capacity of lithium batteries.”
Osborne said the team can provide key insights to reduce research time and costs, beneficial for advancing battery technologies in shorter timeframes.
“The computational approach we developed greatly speeds up the screening process, which would traditionally be cost and time prohibitive if each candidate molecule had to be synthesized experimentally and tested in the laboratory,” he said.
The team is studying other modifications of electrolyte molecules that could expand their electrochemical stability, pushing the limits of battery storage capacity.
“We are also investigating modifications to lithium-air battery chemistry, which are still in the development phase, but could be even lighter and suitable for advanced applications such as electric flight,” Spencer said.
The researchers use supercomputing facilities at the National Computational Infrastructure (NCI) Facility in Canberra and the Pawsey Supercomputing Center in Western Australia.
“We also use RMIT’s RACE Hub to analyze our data and produce high-resolution animations that help us interpret our data and communicate our research findings,” Spencer said.
RMIT is collaborating with Amazon Web Services (AWS) and AARNet to be the first Australian university to implement a dedicated commercial cloud supercomputing facility. Known as the RACE Hub, it enables true scalable and elastic high-power computing to support digital innovation.
“Towards greater electrochemical stability of electrolytes: lithium salt design by in silico screening” is published in the Journal of Materials Chemistry A (DOI: 10.1039/D2TA01259F).