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
Synthesis and Analysis of Canine Anabolic Steroid Metabolites. The Australian racing industry is a major driver of economic activity. In NSW, racing is estimated to contribute $1,000 million to GDP, $151 million to Government revenue and provide 50,000 jobs. The future security and prosperity of the racing industry depends on maintaining the highest standards of integrity in the public eye, and this in turn depends on the enforcement of regulations relating to illicit substances. The outcome of ....Synthesis and Analysis of Canine Anabolic Steroid Metabolites. The Australian racing industry is a major driver of economic activity. In NSW, racing is estimated to contribute $1,000 million to GDP, $151 million to Government revenue and provide 50,000 jobs. The future security and prosperity of the racing industry depends on maintaining the highest standards of integrity in the public eye, and this in turn depends on the enforcement of regulations relating to illicit substances. The outcome of this project will be the introduction of robust methods of analysis for potential drug abuse in greyhound racing that will position Australia as a world leader in the field.Read moreRead less
Experimental Demonstrations of New Theorems of Nonequilibrium Thermodynamics. In the last decade, two theorems have been proposed to revolutionise the field of thermodynamics. These theorems lift the restriction of the thermodynamic limit, allowing thermodynamic concepts to be applied to small systems such as nanomachines, and characterise systems that may be far-from-equilibrium. These theorems are at odds with a traditional understanding of 19th century thermodynamics where equilibrium is cent ....Experimental Demonstrations of New Theorems of Nonequilibrium Thermodynamics. In the last decade, two theorems have been proposed to revolutionise the field of thermodynamics. These theorems lift the restriction of the thermodynamic limit, allowing thermodynamic concepts to be applied to small systems such as nanomachines, and characterise systems that may be far-from-equilibrium. These theorems are at odds with a traditional understanding of 19th century thermodynamics where equilibrium is central and the Second Law inviolate. However they are critical to the application of thermodynamic concepts to modern systems of the 21st century. Using Optical Tweezers, we will experimentally demonstrate these theorems, present irrefutable evidence of their validity, and demonstrate their application in modern systems.Read moreRead less
Experimental Demonstrations of Violations of the Second Law of Thermodynamics. Inventors and engineers strive to scale-down machines, devices and engines to nanometre sizes for a range of technological purposes and scientists investigate protein motors to understand their operation in hopes of modifying their biological behaviour. However, according to a new theorem in Non-equilibrium Statistical Mechanics, there is a fundamental limit to this scaling-down of engines: such nanomachines, includi ....Experimental Demonstrations of Violations of the Second Law of Thermodynamics. Inventors and engineers strive to scale-down machines, devices and engines to nanometre sizes for a range of technological purposes and scientists investigate protein motors to understand their operation in hopes of modifying their biological behaviour. However, according to a new theorem in Non-equilibrium Statistical Mechanics, there is a fundamental limit to this scaling-down of engines: such nanomachines, including protein motors, will run in "reverse" for appreciable amounts of time and in violation of the Second Law of Thermodynamics. We propose to demonstrate this inescapable, operational limit in nanotechnology with experiments using an Optical Tweezers apparatus.Read moreRead less
Pre-blast screening of improvised explosive devices - a National counter-terrorism initiative. The proposed research is focused on the specific needs of Australian counter-terrorism interests, including those of border protection, the customs service, transport authorities, forensic laboratories, etc. The support of this proposal will ensure that Australia, and its States and Territories are protected against terrorist threats. The support provided by the collaborating organisations from the var ....Pre-blast screening of improvised explosive devices - a National counter-terrorism initiative. The proposed research is focused on the specific needs of Australian counter-terrorism interests, including those of border protection, the customs service, transport authorities, forensic laboratories, etc. The support of this proposal will ensure that Australia, and its States and Territories are protected against terrorist threats. The support provided by the collaborating organisations from the various Federal and State police and forensic agencies, and the customs service, etc, highlights the importance of this project to the nation. Finally, a PhD student and a research assistant will be involved with the project and will gain specialised skills positioning them to make strong contributions to Australia's counter-terrorism measures.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0668520
Funder
Australian Research Council
Funding Amount
$560,000.00
Summary
South Australian Supercluster Facility. This project will maintain and build on existing excellence and strength in areas ranging from computational chemistry, bioinformatics, and plant functional genomics through to water resources management, fluid dynamics and novel fibres and materials for photonics. It will enable the development of cutting edge computational tools and techniques and will maintain and grow strong international links. It will produce graduates of the highest quality able t ....South Australian Supercluster Facility. This project will maintain and build on existing excellence and strength in areas ranging from computational chemistry, bioinformatics, and plant functional genomics through to water resources management, fluid dynamics and novel fibres and materials for photonics. It will enable the development of cutting edge computational tools and techniques and will maintain and grow strong international links. It will produce graduates of the highest quality able to use advanced computing to solve real-world problems. The training provided and the tools and techniques developed will bring major economic benefits and provide excellent links to Australian industry.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0347582
Funder
Australian Research Council
Funding Amount
$500,000.00
Summary
South Australian Supercomputing Facility. This grant will fund the construction and installation of a state-of-the-art, heterogeneous supercomputing facility to be named the "South Australian Supercomputing Facility". The facility will be available to all of the State's academic and industrial researchers with advanced high-performance computing needs in a transparent and equitable way. Areas of research excellence to be supported by the facility include but are not limited to: research in comp ....South Australian Supercomputing Facility. This grant will fund the construction and installation of a state-of-the-art, heterogeneous supercomputing facility to be named the "South Australian Supercomputing Facility". The facility will be available to all of the State's academic and industrial researchers with advanced high-performance computing needs in a transparent and equitable way. Areas of research excellence to be supported by the facility include but are not limited to: research in computational physics, computational chemistry, geophysics, computational fluid dynamics, oil and water resource modelling, plant science, bio-informatics, space-environment research, and high-performance, parallel, and grid-based computing.Read moreRead less
Simulation of ligand binding-induced conformational changes in biological systems. This project is focused on the development of a methodology that will allow using molecular dynamics simulations to study fundamental biochemical reactions. The benefits to the Australian community are two fold: i) the software developed will be made available to the whole scientific community through peer-reviewed publication. Australian researchers will have the possibility to exploit the software in advance thr ....Simulation of ligand binding-induced conformational changes in biological systems. This project is focused on the development of a methodology that will allow using molecular dynamics simulations to study fundamental biochemical reactions. The benefits to the Australian community are two fold: i) the software developed will be made available to the whole scientific community through peer-reviewed publication. Australian researchers will have the possibility to exploit the software in advance through collaborations with our research group. ii) During this collaboration Australian PhD students will have the opportunity to spend a few months overseas to learn about the most advanced computational techniques and interact with top researchers in the computational chemistry field.Read moreRead less
Synthesis and analysis of equine anabolic steroid metabolites. The Australian Racing Industry has an annual turnover of over $11,000M and is Australia's highest employing industry. Its credibility is dependent upon the enforcement of regulations relating to illicit substances. The aim of the project is to devise testing procedures for illicit drugs in the equine. To achieve this a variety of hydroxylated anabolic steroid equine metabolites are to be synthesised as reference standards and for ....Synthesis and analysis of equine anabolic steroid metabolites. The Australian Racing Industry has an annual turnover of over $11,000M and is Australia's highest employing industry. Its credibility is dependent upon the enforcement of regulations relating to illicit substances. The aim of the project is to devise testing procedures for illicit drugs in the equine. To achieve this a variety of hydroxylated anabolic steroid equine metabolites are to be synthesised as reference standards and for studies on analytical procedures. These analytical studies will involve production of antibodies, and of the appropriate testing procedures.Read moreRead less
Electro-Catalytic Conjugated Polymers. The Future Fellowship will tackle some of the challenging issues regarding the conversion of our society into a post-petroleum era through: Development and understanding of a new class of catalysts for efficient conversion and storage of energy. Developing cheap and effective electrodes structures for next generation transport and storage technologies i.e. fuel-cells for cars and flexible solar-cells for electricity production. Collaborating at an internati ....Electro-Catalytic Conjugated Polymers. The Future Fellowship will tackle some of the challenging issues regarding the conversion of our society into a post-petroleum era through: Development and understanding of a new class of catalysts for efficient conversion and storage of energy. Developing cheap and effective electrodes structures for next generation transport and storage technologies i.e. fuel-cells for cars and flexible solar-cells for electricity production. Collaborating at an international level with leading groups in the sustainable energy field. These outcome will contribute to National Research Priorities 2; Frontier Technologies for building and transforming Australian Industries and 1; An Environmentally Sustainable AustraliaRead moreRead less