Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0347499
Funder
Australian Research Council
Funding Amount
$375,000.00
Summary
Development of a High Performance Computing Cluster for ac3 Research. This application proposes the development of a 350 Gflop Beowulf parallel computing cluster that will support high profile research of international significance, spanning the science and technology spectrum, and according with national priority areas identified by Government and the ARC. The facility will provide an urgently needed boost in both aggregate and peak HPC capacity in NSW, thereby facilitating the solution of the ....Development of a High Performance Computing Cluster for ac3 Research. This application proposes the development of a 350 Gflop Beowulf parallel computing cluster that will support high profile research of international significance, spanning the science and technology spectrum, and according with national priority areas identified by Government and the ARC. The facility will provide an urgently needed boost in both aggregate and peak HPC capacity in NSW, thereby facilitating the solution of the next generation of computational research problems. In doing so, it will underpin innovation by world ranking groups in diverse fields such as photonics, complex/intelligent systems, nanotechnology, bioinformatics, quantum physics and chemistry, engineering, and environmental modelling.Read moreRead less
Precision Measurement of Highly Excited Atoms and Molecules: From the Infrared to the Vacuum Ultraviolet. Precise measurements of the structure and dynamics of atomic and molecular systems provide important benchmarks against which our fundamental understanding of matter can be tested. Such measurements also provide reference standards, with applications in many subfields (e.g. testing theories that indicate time dependence of the fundamental constants). Determination of the behaviour of simple ....Precision Measurement of Highly Excited Atoms and Molecules: From the Infrared to the Vacuum Ultraviolet. Precise measurements of the structure and dynamics of atomic and molecular systems provide important benchmarks against which our fundamental understanding of matter can be tested. Such measurements also provide reference standards, with applications in many subfields (e.g. testing theories that indicate time dependence of the fundamental constants). Determination of the behaviour of simple molecules such as oxygen and nitrogen is important for understanding the complex processes that shape the atmosphere of the earth and other planets. These experiments will also enable the understanding of other chemical processes, and will build on our strengths in developing precision laser technologies.Read moreRead less
Development of a neutral helium beam microscope. This project would demonstrate Australia's capability in developing leading edge technologies applicable to the growing nanotechnology industry. The development of a neutral helium beam microscope brings into Australia expertise in the emerging field of molecular optics, and would place Australia as one of the first countries to make a commitment to this field. The project will develop a prototype instrument which is aimed at becoming a commercial ....Development of a neutral helium beam microscope. This project would demonstrate Australia's capability in developing leading edge technologies applicable to the growing nanotechnology industry. The development of a neutral helium beam microscope brings into Australia expertise in the emerging field of molecular optics, and would place Australia as one of the first countries to make a commitment to this field. The project will develop a prototype instrument which is aimed at becoming a commercially viable product - the neutral helium beam microscope. The possibilities of using the microscope system as a nanofabrication device would also give researchers in Australia the ability to fabricate structures that could not be manufactured anywhere else in the world.Read moreRead less
A reliable physical model of molecular motion in crystals. The scientific benefits would flow, in the first instance, to the large national and international communities of scientists whose research makes use of the results of X-ray diffraction experiments. Applications of the research to amino acids and peptides will benefit investigations into the structure and molecular dynamics of biological systems, including proteins and enzymes. Studies of charge densities in crystals will obtain a standa ....A reliable physical model of molecular motion in crystals. The scientific benefits would flow, in the first instance, to the large national and international communities of scientists whose research makes use of the results of X-ray diffraction experiments. Applications of the research to amino acids and peptides will benefit investigations into the structure and molecular dynamics of biological systems, including proteins and enzymes. Studies of charge densities in crystals will obtain a standard tool for improved modelling of molecular motion, resulting in physically more realistic charge density functions, and hence greater insight into the relationship between properties of crystals and their constituent molecules.Read moreRead less
A priori simulations of condensed-phase molecular spectroscopy. Molecular spectroscopy is used to probe phenomena in chemistry, biology, and nanoscience, but interpretation of the results often requires simulation of the spectra. While most applications involve condensed phases, until recently most accurate computations could only be performed for gas-phase molecules. Last year, a major advance has started to emerge, stemming from the production of analytical atomic forces for molecules in exc ....A priori simulations of condensed-phase molecular spectroscopy. Molecular spectroscopy is used to probe phenomena in chemistry, biology, and nanoscience, but interpretation of the results often requires simulation of the spectra. While most applications involve condensed phases, until recently most accurate computations could only be performed for gas-phase molecules. Last year, a major advance has started to emerge, stemming from the production of analytical atomic forces for molecules in excited states obtained using density-functional theory. We will adapt these methods to solve fundamental chemical problems involving the intermolecular interactions of molecules that have absorbed light- in particular, hydrogen-bonding interactions in water, studying, eg., chemical solvation and optical damage to DNA.Read moreRead less
Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of new metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of industrial and synthetic importance. These outcomes will have a significant impact on the development of both novel transition metal systems for synthetic chemistry and new industrial procedures for the activation and cleavage of multiply-bonded molecules su ....Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of new metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of industrial and synthetic importance. These outcomes will have a significant impact on the development of both novel transition metal systems for synthetic chemistry and new industrial procedures for the activation and cleavage of multiply-bonded molecules such as molecular nitrogen and carbon dioxide. They will lead to new consumer products, better methods of production, and potential downstream applications such as nitric oxide/nitrogen dioxide converters and carbon dioxide emission controls.Read moreRead less
Activation and Scission of Small Molecules using Three-Coordinate Metal Complexes. Chemists have long admired the ease with which such fundamental molecules as nitrogen, oxygen and carbon dioxide are processed in biological systems under mild conditions in contrast to existing industrial processes such as nitrogen 'fixation' which require drastic temperatures and pressures. Our project addresses this inbalance by using powerful computational methods to design highly-tuned chemical systems based ....Activation and Scission of Small Molecules using Three-Coordinate Metal Complexes. Chemists have long admired the ease with which such fundamental molecules as nitrogen, oxygen and carbon dioxide are processed in biological systems under mild conditions in contrast to existing industrial processes such as nitrogen 'fixation' which require drastic temperatures and pressures. Our project addresses this inbalance by using powerful computational methods to design highly-tuned chemical systems based on three-coordinate metal complexes which are specific for the activation and scission of important small molecules possessing multiple bonds.Read moreRead less
Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of chemical importance. This will have a significant impact on industry by providing cheaper and safer alternatives to currently expensive and hazardous processes for producing nitrogen and phosphorus containing compounds esential to the chemical and agricultural i ....Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of chemical importance. This will have a significant impact on industry by providing cheaper and safer alternatives to currently expensive and hazardous processes for producing nitrogen and phosphorus containing compounds esential to the chemical and agricultural industries. It will also greatly benefit the chemical community by providing novel routes to constructing metal complexes with unusual and exotic ligands. These outcomes will lead to new consumer products and potential downstream applications such as nitric oxide/nitrogen dioxide converters and carbon dioxide emission controls.Read moreRead less
Function, Mechanism and Dynamics in Fluorescent Proteins: a Computational Investigation. The rich reservoir of chromoproteins and fluorescent proteins in the ecosystem of the Great Barrier Reef offers Australia a unique natural advantage for the development of a niche biotechnology industry based on fluorescent markers for cellular biology and biomedical imaging. This project provides a crucial component of the science that is necessary for developing such an industry: a molecular-level knowledg ....Function, Mechanism and Dynamics in Fluorescent Proteins: a Computational Investigation. The rich reservoir of chromoproteins and fluorescent proteins in the ecosystem of the Great Barrier Reef offers Australia a unique natural advantage for the development of a niche biotechnology industry based on fluorescent markers for cellular biology and biomedical imaging. This project provides a crucial component of the science that is necessary for developing such an industry: a molecular-level knowledge of how these proteins function and how we can manipulate and enhance their properties as imaging agents. It will achieve fundamental advances in biomolecular modelling techniques, train graduates with exceedingly valuable skill sets as well as deriving knowledge that aids the development of Australia's biotech industries.Read moreRead less
Lighting up the charged brigade: laser spectroscopy of protonated and metal-containing complexes. Increasingly, the design of new pharmaceuticals uses computer modeling to account for the shapes of molecules and how they interact with their surroundings. The strongest forces between molecular components are those that involve charged chemical species known as ions. In this project, we will develop advanced laser-based techniques to study in unprecedented detail how molecules respond to the prese ....Lighting up the charged brigade: laser spectroscopy of protonated and metal-containing complexes. Increasingly, the design of new pharmaceuticals uses computer modeling to account for the shapes of molecules and how they interact with their surroundings. The strongest forces between molecular components are those that involve charged chemical species known as ions. In this project, we will develop advanced laser-based techniques to study in unprecedented detail how molecules respond to the presence of nearby charge, or to acquiring charge themselves. Understanding the nature of these attractions, and the structural changes that they induce eventually results in more accurate computer models. This has relevance to fields that include the architecture of proteins, recognition of signaling molecules in the brain, and drug development.Read moreRead less