Theoretical and Computational
A visualization of the (100) surface of Barite.a: A theoretical AFM style surface plot.
b: A representation of the molecular surface that has been colour coded with the calculated electrostatic potential.
When working at the nanoscale, interpreting experimental information can be a complex process. The aim of the theoretical and computational nanochemistry program is to provide detailed understanding of the processes occuring at the atomic and electronic level in order to both rationalise experiments and to make predictions. The theoretical and computational group with in the Nanochemistry Research Institute is involved in the development of new methodologies and software, as well as the application of the techniques to current scientific problems.
Current Activities
The projects being investigated span many areas of science from nanochemistry, through nanotechnology to materials science. Some of our current activities are listed below:
- Crystal growth and morphology
Andrew Rohl, Julian Gale, Damien Carter - Proton conducting materials
Julian Gale - Hydrogen storage materials
Julian Gale - Mineral chemistry and speciation
Kate Wright, Andrew Rohl, Julian Gale, Franca Jones, Paolo Raiteri, Dino Spagnoli - Nanoparticle structure and dynamics
Zoe Taylor, Julian Gale, Paolo Raiteri - Lattice energies and thermochemistry
Leslie Glasser - Heterogeneous catalysis
Julian Gale - Linear-scaling electronic structure theory
Julian Gale - Graphical visualisation
Andrew Rohl, Damien Carter - Force field methods
Julian Gale, Andrew Rohl, Paolo Raiteri, Nigel Marks - Membranes for desalination
Zak Hughes, Julian Gale - Carbon nanostructures: self-assembly and amorphous networks
Nigel Marks - Novel chemistry from radioactive beta-decay
Nigel Marks - Radiation damage in oxides for radioactive waste immobilization
Nigel Marks - Silicon chemistry for quantum computing and related applications
Nigel Marks, Damien Carter
Techniques
Our research involves the use of atomistic simulation based on either force-field method or quantum mechanics. Both lattice dynamics and molecular dynamics are utilized according to the nature of the problem. In addition to using standard implementations, we are also involved in the development of new methods and their implementation into software. Force-field methods are developed and distributed through the program GULP which is freely available to academics around the world. Linear-scaling density functional theory for periodic systems is also being developed through the program SIESTA in collaboration with other members of the development team.
Funding
Our research is supported by funding from the Australian Research Council under the Discovery, Linkage and LIEF programs, with further support from the Government of Western Australia through the WANRI State Centre of Excellence. Research into hydrogen storage and desalination is supported through the CSIRO Flagship scheme. Computing resources are provided through the Western Australian supercomputer centre, iVEC, and the National Computational Infrastructure (NCI) program.
