Materials science research aims to discover new materials and manufacturing processes to use in the next generation of medical devices, communication systems, energy production and more. At the most fundamental level, researchers are modelling the behaviours of individual atoms within complex molecules to understand their intricacies.
Molecular modelling has been a core activity of NCI users and the broader computational science community for decades. As the systems and software have improved, so have the detailed findings and groundbreaking discoveries. New materials have such a wide range of possible applications that the research is constantly leading in exciting directions for future industries, manufacturing and technologies.
World-class breakthroughs in solar energy generation have taken place using NCI’s supercomputing systems. New solar cells with doubled efficiency due to a specifically selected dye have come about as a result of computational chemistry modelling at NCI. Other researchers are working on energy storage, finding new kinds of molecules that can be used in batteries or fuel cells, while others still are working on designing new and better drugs and medical devices.
Working at the molecular scale means that the behaviour of every atom in the system needs to be accurately modelled. The better the simulation replicates real-life interactions, the more useful it is for predicting molecular behaviour.
A major focus for much of the materials research community is the potential of the two-dimensional material graphene. Uniquely different to many other common compounds, the one-atom thick sheet of carbon atoms is being used for everything from electrical conductivity to light absorption and industrial catalysis. The many permutations and combinations of structures within and around sheets of graphene opens up a wide world of possibilities for future materials.
Molecular modelling using high-performance computing continues to be a strong focus for NCI’s user community. They continue to produce discoveries in materials science, building on the expertise that they have built up alongside NCI over time. Australia’s future industries and technologies rely on these fundamental and applied investigations of new and different materials.