Non-precious fuel cell cathode catalysts from carbon-based nanohybrids: a computational to experimental quest. This joint computational-experimental project will address significant problems including high cost, limited availability and poor performance in traditional platinum-based fuel cell technology. The outcomes are expected to help address global energy problems through the development of inexpensive fuel cell catalysts based on carbon nanohybrids.
Reactive Intermediates in Atmospheric and Combustion Chemistry. Reactive intermediates are the key species that determine outcomes of the chemical reaction networks in atmospheric and combustion chemistry. However, most reactive intermediates remain undiscovered. The project aims to discover these intermediates using laser spectroscopy. Current models of atmospheric chemistry cannot account for the carbon balance over forests, nor the formation of secondary organic aerosols. Combustion models st ....Reactive Intermediates in Atmospheric and Combustion Chemistry. Reactive intermediates are the key species that determine outcomes of the chemical reaction networks in atmospheric and combustion chemistry. However, most reactive intermediates remain undiscovered. The project aims to discover these intermediates using laser spectroscopy. Current models of atmospheric chemistry cannot account for the carbon balance over forests, nor the formation of secondary organic aerosols. Combustion models struggle to predict how next-generation fuels burn in modern engines. The successful discovery of these intermediates would allow models to be more accurate and predictive. This will allow scientists, engineers and policy makers to make more informed decisions about atmospheric processes and design more efficient new fuels.Read moreRead less
Exploring electronic functionality in low-dimensional carbon and boron-nitride nanomaterials via advanced theoretical modelling. This project will spawn innovative carbon/boron nitride materials for next-generation electronics devices by devising new strategies to manipulate and control electronic structure as well as charge/spin transport properties. Outcomes will include technological breakthroughs leading to truly smaller, faster and smarter electronics materials.
Double resonance spectroscopy for astrochemistry. We will use advanced laser techniques to probe simulated astrophysical environments with a view to identifying molecules in space. The types of molecules under study are also of direct relevance to other fields such as combustion, and will reveal details of the chemistry of pollution and atmospheres.
Realistic models of permeation in ion channels. Ion channels are formed by proteins in cell membranes and provide pathways for fast and controlled flow of selected ions. This activity generates action potentials in nerves and muscles that forms the basis of all movement, sensation and thought processes. Recent determination of the crystal structure of channel proteins has enabled construction of models that can relate channel function to its structure--necessary for understanding their operati ....Realistic models of permeation in ion channels. Ion channels are formed by proteins in cell membranes and provide pathways for fast and controlled flow of selected ions. This activity generates action potentials in nerves and muscles that forms the basis of all movement, sensation and thought processes. Recent determination of the crystal structure of channel proteins has enabled construction of models that can relate channel function to its structure--necessary for understanding their operation and seeking cures for diseases caused by their malfunction. This project aims to develop accurate ion-protein-water interactions for permeation models based on stochastic and molecular dynamics simulations using both classical and quantum mechanical methods.Read moreRead less
Enhancing single-molecule magnets. This project aims to design, synthesise and investigate single-molecule magnets that can function at higher temperatures for use in quantum computing and molecular spintronics. Materials science increasingly benefit from molecular approaches, and lanthanoid-based single-molecule magnets could achieve otherwise inaccessible technological developments such as the development of molecular materials for quantum computing and molecular spintronics. Advances in funda ....Enhancing single-molecule magnets. This project aims to design, synthesise and investigate single-molecule magnets that can function at higher temperatures for use in quantum computing and molecular spintronics. Materials science increasingly benefit from molecular approaches, and lanthanoid-based single-molecule magnets could achieve otherwise inaccessible technological developments such as the development of molecular materials for quantum computing and molecular spintronics. Advances in fundamental chemistry are anticipated, and this project is expected to benefit Australia's participation in related high-end technology industries.Read moreRead less
Chemical physics for nanotechnology and biotechnology. Computational methods solving the motions of electrons and nuclei will be developed and applied to the science and technology of single-molecule devices. Applications include design of extremely dense memories, photosynthesis, design of a new type of solar cell, concepts in quantum computing, and high-quality protein structure determination.
Molecular Electronics Principles and Applications. This project will establish basic conceptual models and computational methods to understand the nature of conduction, memory storage, and solar to electrical energy conversion processes in molecular devices on the 1-nanometer scale. Fundamental research of chemical processes, device interfaces, characterization techniques, and natural photosynthesis will result in widely applicable advances in nanotechnology. Additionally, novel architectures wi ....Molecular Electronics Principles and Applications. This project will establish basic conceptual models and computational methods to understand the nature of conduction, memory storage, and solar to electrical energy conversion processes in molecular devices on the 1-nanometer scale. Fundamental research of chemical processes, device interfaces, characterization techniques, and natural photosynthesis will result in widely applicable advances in nanotechnology. Additionally, novel architectures will be developed for disruptive new technologies in molecular memory and logic design, as well as in the design of biomimetic solar cells. These developments could lead to new Australian electronics industries and an order of magnitude reduction in the production cost of solar electricity.Read moreRead less
The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of ....The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of such rational materials design impact on the development of new, safer, more efficient, reusable materials in chemical, engineering, electronic and biological applications. Read moreRead less
Quantum algorithms for quantum chemistry. This project aims to develop more efficient algorithms to simulate quantum chemistry on quantum computers. Quantum computers have the potential to perform calculations that would be intractable for even the largest supercomputers, but need to be programmed in a radically different way to achieve this speed. One of the most important applications of quantum computers is to simulate quantum mechanics to predict the properties of molecules and materials, an ....Quantum algorithms for quantum chemistry. This project aims to develop more efficient algorithms to simulate quantum chemistry on quantum computers. Quantum computers have the potential to perform calculations that would be intractable for even the largest supercomputers, but need to be programmed in a radically different way to achieve this speed. One of the most important applications of quantum computers is to simulate quantum mechanics to predict the properties of molecules and materials, and thereby design them. Current quantum algorithms are very resource intensive, making them impractical for the foreseeable future. The expected outcome of this project is to provide much more efficient algorithms that can be run on quantum processors in the near future.Read moreRead less