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Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linea ....Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linear scaling electronic structure codes, methods that are critical to the study of nano- and bio-materials, and are therefore of great importance to our economic future and medical well being. The project will build expertise within Australia in the area of interval arithmetic, an area that is currently poorly represented.Read moreRead less
Disorder and Dynamics in Superionic Conductors. This project will pursue a powerful new approach to superionic conductors, an important class of advanced materials that are critical to the development of clean-energy technologies, such as solid-oxide fuel cells. This will be a new direction for Australian science in the theoretical treatment of material properties. The project will also make significant progress in the computer-aided design of advanced materials, and in the simulation methods th ....Disorder and Dynamics in Superionic Conductors. This project will pursue a powerful new approach to superionic conductors, an important class of advanced materials that are critical to the development of clean-energy technologies, such as solid-oxide fuel cells. This will be a new direction for Australian science in the theoretical treatment of material properties. The project will also make significant progress in the computer-aided design of advanced materials, and in the simulation methods themselves, contributing to pure science in the form of our understanding of the physics and chemistry of materials at the most fundamental level. Read moreRead less
Multivariate approaches to matching spectra for environmental and forensic purposes. Apart from an increased understanding of these commonly-used analytical methods, and their extension to current problems, the outcome of the project will be programs that can be used by the Environmental Protection Agency to give the probability that an oil spill comes from an alleged source. This evidence may be laid before a court, and is more objective than present methods. The identification of illegal drugs ....Multivariate approaches to matching spectra for environmental and forensic purposes. Apart from an increased understanding of these commonly-used analytical methods, and their extension to current problems, the outcome of the project will be programs that can be used by the Environmental Protection Agency to give the probability that an oil spill comes from an alleged source. This evidence may be laid before a court, and is more objective than present methods. The identification of illegal drugs will also be made possible, including information about the country or region of origin, and the place and processes used to refine the drug.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0882357
Funder
Australian Research Council
Funding Amount
$500,000.00
Summary
A Computational Facility for Multi-scale Modelling in Bio and Nanotechnology. Bio- and nanotechnology have the potential to transform Australian industry and research, and to bring significant benefits for consumers. The scope will include materials for energy storage, medical diagnostics and cellular imaging, bioengineering, drug and gene delivery, improved foods by molecular design, novel materials for electronics, improved techniques for particle processing, and molecular sieves for filtering ....A Computational Facility for Multi-scale Modelling in Bio and Nanotechnology. Bio- and nanotechnology have the potential to transform Australian industry and research, and to bring significant benefits for consumers. The scope will include materials for energy storage, medical diagnostics and cellular imaging, bioengineering, drug and gene delivery, improved foods by molecular design, novel materials for electronics, improved techniques for particle processing, and molecular sieves for filtering/purifying water and gases. The dedicated computing facility will enable a fast interactive cycle between simulation and experiment in these areas, accelerating the pace of research and applications.Read moreRead less
Cellular and network basis of information processing in the mammalian visual system. The project aims to discover the strategies by which cells in the brain interact with each other to code the sensory input efficiently. It is expected that simultaneous recording of the activity of many neurones from the visual cortex of anaesthetised cats during visual stimulation will reveal how the biophysics of synaptic integration combined with excitatory and inhibitory inputs from different sources sculpt ....Cellular and network basis of information processing in the mammalian visual system. The project aims to discover the strategies by which cells in the brain interact with each other to code the sensory input efficiently. It is expected that simultaneous recording of the activity of many neurones from the visual cortex of anaesthetised cats during visual stimulation will reveal how the biophysics of synaptic integration combined with excitatory and inhibitory inputs from different sources sculpts the output of individual neurones. The experiments will be extended to the study of possible interactions between different areas of the brain and the study of mechanisms by which the cortical network and higher cognitive factors such as attention and memory might influence the coding of sensory information in awake animals.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0989127
Funder
Australian Research Council
Funding Amount
$400,000.00
Summary
A High-Throughput Neutron Spectrometer for The Study of Atomic and Molecular Motion at ANSTO. Neutron scattering enables new science across a broad range of disciplines, and for this reason it is undergoing major expansion in the USA, Europe, Japan and Australia. Various diffactometers and spectrometers have recently been built at ANSTO, but an instrumental option for a high-throughput cross-discipline spectroscopy is urgently needed. Fortunately, it is fairly straightforward to add this type of ....A High-Throughput Neutron Spectrometer for The Study of Atomic and Molecular Motion at ANSTO. Neutron scattering enables new science across a broad range of disciplines, and for this reason it is undergoing major expansion in the USA, Europe, Japan and Australia. Various diffactometers and spectrometers have recently been built at ANSTO, but an instrumental option for a high-throughput cross-discipline spectroscopy is urgently needed. Fortunately, it is fairly straightforward to add this type of option to an existing spectrometer that will broaden its user-base from specialised applications in physics to more general applications in physics, chemistry, materials-science and biology. This additional option provides a totally new way for Australian scientists to study atomic and molecular motions. Read moreRead less
Peptide Nucleic Acid Based Sensors and Devices - An Investigation into PNA Versatility for Emerging Gene Technologies. Peptide nucleic acids (PNAs) are analogues of DNA that may have important implications as therapeutic agents for the cure of diseases based on genetic defects. The attributes of PNAs that make them potentially viable as a drug are also well suited to their development as sensors and molecular devices. In this proposal, we wish to develop a series of PNAs containing photoactive ....Peptide Nucleic Acid Based Sensors and Devices - An Investigation into PNA Versatility for Emerging Gene Technologies. Peptide nucleic acids (PNAs) are analogues of DNA that may have important implications as therapeutic agents for the cure of diseases based on genetic defects. The attributes of PNAs that make them potentially viable as a drug are also well suited to their development as sensors and molecular devices. In this proposal, we wish to develop a series of PNAs containing photoactive elements (a) as alternatives to commercially-available fluorophores, (b) for the early detection of neurodegenerative diseases and (c) to contribute to one of Science's most debated issues i.e. "does DNA mediate electron transport?"Read moreRead less
Porphyrin-Based Supramolecular Assemblies and Arrays - Model Systems for the Construction of Photosynthetic Mimics. Crown ether-based multichromophoric systems will be used to mimic the steps through which plants convert light into chemical energy. The crown bridging units allow a variety of metal and organic cations, which provide electronic and structural roles, to be non-covalently bound within their cavities. These systems are advantageous over other photosynthetic models in that a variety ....Porphyrin-Based Supramolecular Assemblies and Arrays - Model Systems for the Construction of Photosynthetic Mimics. Crown ether-based multichromophoric systems will be used to mimic the steps through which plants convert light into chemical energy. The crown bridging units allow a variety of metal and organic cations, which provide electronic and structural roles, to be non-covalently bound within their cavities. These systems are advantageous over other photosynthetic models in that a variety of electron transfer mediators can be examined in a readily controlled and systematic way simply through the choice of cation. In this way, the role played by molecular recognition in the modulation of long-range electron transfer can be evaluated. This work will lead to designing better artificial solar energy converters and molecular electronic devices.Read moreRead less
Low viscosity, high ionic conductivity ionic liquids for lithium metal batteries. Current consumer electronic devices rely on lithium-ion batteries to provide a high energy density power source. There are growing safety concerns about the electrolytes in these devices after recent incidents involving fires in mobile phones. Recent advances in ionic liquids (ILs) have seen the development of new electrolytes for such devices, with enhanced physical properties that offer major safety advantages. H ....Low viscosity, high ionic conductivity ionic liquids for lithium metal batteries. Current consumer electronic devices rely on lithium-ion batteries to provide a high energy density power source. There are growing safety concerns about the electrolytes in these devices after recent incidents involving fires in mobile phones. Recent advances in ionic liquids (ILs) have seen the development of new electrolytes for such devices, with enhanced physical properties that offer major safety advantages. However, the viscosity of these materials currently limit their capabilities. New IL materials to be developed in this project will pave the way for the development of safer devices and new sustainable energy industries in Australia.Read moreRead less
Hydrogen Bonding, Hydrogen Transfer, Hydrogenation and Hydrogenolysis: A Computational Quantum Chemistry Investigation. This proposal aims to carry out state-of-the-art chemistry research using computer modelling rather than traditional laboratory methods. The computer calculations are directed towards designing catalysts that will provide more efficient ways to convert environmentally harmful carbon dioxide to a valuable chemical fuel methanol, and to convert toxic polychlorinated hydrocarbon ....Hydrogen Bonding, Hydrogen Transfer, Hydrogenation and Hydrogenolysis: A Computational Quantum Chemistry Investigation. This proposal aims to carry out state-of-the-art chemistry research using computer modelling rather than traditional laboratory methods. The computer calculations are directed towards designing catalysts that will provide more efficient ways to convert environmentally harmful carbon dioxide to a valuable chemical fuel methanol, and to convert toxic polychlorinated hydrocarbon wastes to benign products. The increased understanding of free radicals that will stem from this research may ultimately help in dealing with problems associated with heart disease, some forms of cancer and vitamin B12 deficiency. New generations of chemists will be trained at the highest level in this burgeoning field of computational chemistry.Read moreRead less