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
Generalised density functional theory for accurate chemistry. The project aims to construct two new methods for predicting chemical structure, bonding and reactivity. The first of these (gLDA2) would be useful for modelling molecules whose electrons are constrained to a two-dimensional plane. The second (gLDA3) would be useful for modelling molecules with unconstrained electrons. The project plans to implement the two methods in user-friendly software packages and made available to researchers i ....Generalised density functional theory for accurate chemistry. The project aims to construct two new methods for predicting chemical structure, bonding and reactivity. The first of these (gLDA2) would be useful for modelling molecules whose electrons are constrained to a two-dimensional plane. The second (gLDA3) would be useful for modelling molecules with unconstrained electrons. The project plans to implement the two methods in user-friendly software packages and made available to researchers in Australia and around the world improve manufacturing efficiency in the chemical, biological, medicinal and agricultural contexts. Unlike the semi-empirical approaches that they seek to replace, these two new methods will be derived from the properties of electrons on spheres or hyperspheres and thereby have a solid foundation in quantum mechanics.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
Enhancing control capabilities and robustness in the engineering of quantum ensembles. This project will develop novel fundamental quantum ensemble control approaches and methodologies that are important to emerging quantum technology. The expected outcomes are new theories and powerful quantum control algorithms which will play an important role in establishing Australian industries based on quantum technology.
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
THEORETICAL AND EXPERIMENTAL STUDIES OF CATALYST DOPING AND DEFECTS IN CARBON NANOTUBES FOR HYDROGEN STORAGE. This project aims to develop a fundamental understanding of the adsorption mechanism of hydrogen in carbon nanotubes through theoretical calculations and experimental studies. This addresses an important area of hydrogen storage in nanomaterials such as carbon nanotubes, which promises efficient and clean energy supply in the hydrogen economy in 15-20 years time. Specifically, the proj ....THEORETICAL AND EXPERIMENTAL STUDIES OF CATALYST DOPING AND DEFECTS IN CARBON NANOTUBES FOR HYDROGEN STORAGE. This project aims to develop a fundamental understanding of the adsorption mechanism of hydrogen in carbon nanotubes through theoretical calculations and experimental studies. This addresses an important area of hydrogen storage in nanomaterials such as carbon nanotubes, which promises efficient and clean energy supply in the hydrogen economy in 15-20 years time. Specifically, the project aims to elucidate the effects of catalyst doping and defects in the carbon nanotube walls on the adsorption mechanism and capacity of hydrogen. Such an understanding is crucial to developing the improved carbon nanotubes with high adsorption capacity.Read moreRead less
The investigation of the effects of catalyst doping, element substitution and defects design in carbon materials for hydrogen storage. The successful introduction of an efficient and clean hydrogen economy is contingent on developing a cost-effective storage technology. Carbon materials have demonstrated significant promise in this area. The project aims to investigate the storage capacity of hydrogen in carbon materials by doping catalysts, substituting elements and introducing designed defect ....The investigation of the effects of catalyst doping, element substitution and defects design in carbon materials for hydrogen storage. The successful introduction of an efficient and clean hydrogen economy is contingent on developing a cost-effective storage technology. Carbon materials have demonstrated significant promise in this area. The project aims to investigate the storage capacity of hydrogen in carbon materials by doping catalysts, substituting elements and introducing designed defects into the structures of carbon materials, with both theoretical and experimental methods. This project also aims to foster a long term linkage with the National Institute of Advanced Industrial Science and Technology, Japan thus enhancing Australian Universities's integration with the research institutions overseas in research and developmentRead 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