Computational modelling and visualisation of carbon nanostructures
The Curtin Carbon Group has developed some of the most sophisticated models of carbon using molecular dynamics simulations and electronic structure calculations powered by supercomputers. We make extensive use of the nearby Pawsey Supercomputer Centre one of the greenest supercomputers in the world.
Setonix supercomputer within the Pawsey Supercomputer Centre
One of our key approaches is virtual experiments using molecular dynamics. We describe accurately how the bonds break and form and then let the computer self-assembled the structure by solving Newton's equation of motion.
For more complex systems we use quantum mechanics to describe how bonds break and form allowing for reactions, optical and electrical properties to be accurately predicted.
We are part of a long history of materials modelling in Curtin through the Computational Materials and Minerals Group that actively develops the GULP software package https://gulp.curtin.edu.au/.
We have developed an online tool to easily compare the performance of different carbon interatomic potentials. This tool helps carbon scientists study the transferability of the potentials to ensure the reliability of the chosen potential for a given application.
We have also developed the NanoCap software for constructing carbon fullerenes and nanotubes. https://nanocap.sourceforge.net/
https://nanocap.sourceforge.net/
The Carbon Group is developing advanced visualisation tools through custom software development within virtual reality headsets and 3D printed nanostructures.
Dr Andrea Rassell, a Forrest Creative Fellow in the Curtin HIVE, has been working closely with the Curtin Carbon Group to develop the Carbon Nanoverse. An immersive virtual reality experience of being at the scale of an atom within carbon nanostructures.