To identify and to understand highly reactive surfaces for solar hydrogen production. This project aims to develop advanced technology to produce hydrogen - carbon-free fuel - from water with sunlight as the only energy input. Using clean energy to replace fossil fuels can help address the issues of energy supply and reduce carbon emissions, which is critically important for a sustainable Australia.
Special Research Initiatives - Grant ID: SR0354636
Funder
Australian Research Council
Funding Amount
$30,000.00
Summary
Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecula ....Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecular scale computations in the fields of nanoscience, biomaterials, biotechnology, biomedical science and environmental science. It will uncover and explore critical new interdisciplinary science and create new molecular-based paradigms that will drive advances in these fields over the next decade.Read moreRead less
Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Production Based on Red Titanium Dioxide. Large-scale generation of energy by solar conversion is critical for future sustainability. This project aims to develop high performance materials to efficiently convert solar energy to hydrogen - a clean fuel. Starting from the newly developed material red titanium dioxide, novel strategies for improved photocatalytic materials will be proposed and evaluated by advanced computa ....Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Production Based on Red Titanium Dioxide. Large-scale generation of energy by solar conversion is critical for future sustainability. This project aims to develop high performance materials to efficiently convert solar energy to hydrogen - a clean fuel. Starting from the newly developed material red titanium dioxide, novel strategies for improved photocatalytic materials will be proposed and evaluated by advanced computational approaches. Key issues for solar-to-hydrogen conversion will be clarified. The materials, knowledge and strategies achieved by this project will dramatically enhance current solar technology and in particular will advance the development of low-cost hydrogen production from water. Read moreRead less
Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequilibrium molecular dynamics simulation. Lithium ion batteries are widely used in computers, cars and more recently in aircraft. However they may exhibit thermal runaway leading to fire. Recently these problems have grounded the fleet of Boeing 787 aircraft, worldwide. Understanding superionic conduction is of thus of considerable technological importance. The project will focus on understa ....Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequilibrium molecular dynamics simulation. Lithium ion batteries are widely used in computers, cars and more recently in aircraft. However they may exhibit thermal runaway leading to fire. Recently these problems have grounded the fleet of Boeing 787 aircraft, worldwide. Understanding superionic conduction is of thus of considerable technological importance. The project will focus on understanding mass and heat flow in superionic conductors using a new molecular simulation technique that the team has recently developed. This technique combines nonequilibrium statistical mechanics and ab initio molecular dynamics simulation. The project will learn how heat is generated and conducted through these materials and how temperature influences these processes, and how heat and mass flow couple together.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE160100051
Funder
Australian Research Council
Funding Amount
$3,000,000.00
Summary
Maintaining and enhancing merit-based access to the NCI National Facility. Maintaining and enhancing merit-based access to the national computational infrastructure facility:
This project aims to ensure that Australian researchers have access to the integrated high-performance computing and data environments they need. Australia’s national computational infrastructure (NCI) is the national, high-end research computing facility, providing researchers in universities, government science agencies ....Maintaining and enhancing merit-based access to the NCI National Facility. Maintaining and enhancing merit-based access to the national computational infrastructure facility:
This project aims to ensure that Australian researchers have access to the integrated high-performance computing and data environments they need. Australia’s national computational infrastructure (NCI) is the national, high-end research computing facility, providing researchers in universities, government science agencies and industry with world-class, integrated, high-performance services. These services enable high-impact, data-intensive computational research in all fields of science and technology. This project would continue merit-based access to NCI at the current level, ensuring ongoing international competitiveness of Australian research.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE100100197
Funder
Australian Research Council
Funding Amount
$200,000.00
Summary
National magnetochemical facility. New magnetic materials of the molecular or biological types are quite different to traditional metal oxide magnets widely used, for example, in recording devices. They are very important from the perspective of understanding fundamental properties at low temperatures, in high magnetic fields, or when irradiated by light, but they are also showing promise in a range of applications, such as memory devices and smart cards and in the new area of spintronics and m ....National magnetochemical facility. New magnetic materials of the molecular or biological types are quite different to traditional metal oxide magnets widely used, for example, in recording devices. They are very important from the perspective of understanding fundamental properties at low temperatures, in high magnetic fields, or when irradiated by light, but they are also showing promise in a range of applications, such as memory devices and smart cards and in the new area of spintronics and molecular computers. The magnetochemical projects described here, that require the new equipment being sought, are fundamental in nature but will provide the underpinning of future nanomagnetic materials.Read moreRead less
Challenging targets in rare earth metal-organic chemistry. This project aims to prepare highly reactive rare earth organometallic and metal-organic compounds, especially from the free metals, and to determine their structures and reactivity. Abundant rare earth resources position Australia to be a major supplier of these strategic elements. The challenging target systems include coordination stabilised novel ligands, pseudo-Grignard reagents LnR(X) including the rare fluorides, complexes primed ....Challenging targets in rare earth metal-organic chemistry. This project aims to prepare highly reactive rare earth organometallic and metal-organic compounds, especially from the free metals, and to determine their structures and reactivity. Abundant rare earth resources position Australia to be a major supplier of these strategic elements. The challenging target systems include coordination stabilised novel ligands, pseudo-Grignard reagents LnR(X) including the rare fluorides, complexes primed for carbon-fluorine activation, and intermediates from use of lanthanoid reagents in organic synthesis. The project will provide a knowledge base and expertise for the utilisation of Australia's abundant rare earths and will transform the current behaviour of the elements. It builds the expertise and knowledge needed to underpin Australian rare earth processing and develops the breakthrough science needed for new applications in fine chemical manufacturing, catalysis and recycling.Read moreRead less
Advancing the chemistry of rare earths - an Australian resource. This project aims to advance knowledge of the synthesis, structures and reactivity of highly reactive rare earth metal-organic compounds. The project expects to build the knowledge and skills to underpin many developments of Australia's still under utilized rare earth resources to diversify from Chinese domination. The anticipated outcomes will be new synthetic and reaction chemistry including a demonstration of how size and electr ....Advancing the chemistry of rare earths - an Australian resource. This project aims to advance knowledge of the synthesis, structures and reactivity of highly reactive rare earth metal-organic compounds. The project expects to build the knowledge and skills to underpin many developments of Australia's still under utilized rare earth resources to diversify from Chinese domination. The anticipated outcomes will be new synthetic and reaction chemistry including a demonstration of how size and electronic factors can be used to modify and advance rare earth chemistry. This project should provide significant benefit such as are a better knowledge base in rare earth chemistry to underpin future applications in chemical manufacturing, new materials, catalysis and recycling.Read moreRead less