Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0989506
Funder
Australian Research Council
Funding Amount
$500,000.00
Summary
A high performance computing cluster and storage for the INTERSECT Consortium of NSW. The installation of this new supercomputing facility is an important addition to the nation's foundation research infrastructure. Of particular importance to research groups in NSW is the much needed boost in computational research and research training capacity that it will provide, enabling world leading research teams to continue their ground breaking work in an increasingly competitive international enviro ....A high performance computing cluster and storage for the INTERSECT Consortium of NSW. The installation of this new supercomputing facility is an important addition to the nation's foundation research infrastructure. Of particular importance to research groups in NSW is the much needed boost in computational research and research training capacity that it will provide, enabling world leading research teams to continue their ground breaking work in an increasingly competitive international environment. Much of the research to be supported lies in areas of national priority, including frontier technologies and Australian environmental sustainability.Read moreRead less
Deciphering ion specificity in complex electrolytes . This project aims to understand how ions influence the behaviour and properties of complex electrolytes (solutions containing either multiple ions, solvent mixtures, high electrolyte concentrations or a variety of interfaces, solutes or polymers). Complex electrolytes are ubiquitous in colloidal and particle technologies and underpin industrial and natural processes. Our team will combine experiment, simulation and theory to deliver a univers ....Deciphering ion specificity in complex electrolytes . This project aims to understand how ions influence the behaviour and properties of complex electrolytes (solutions containing either multiple ions, solvent mixtures, high electrolyte concentrations or a variety of interfaces, solutes or polymers). Complex electrolytes are ubiquitous in colloidal and particle technologies and underpin industrial and natural processes. Our team will combine experiment, simulation and theory to deliver a universal framework for understanding and predicting specific ion effects in complex electrolytes. The project outcomes are expected to deliver new understanding for researchers, robust rules of thumb for technologists and a public resource for data-driven solutions in applications utilising salt solutions. Read moreRead less
Special Research Initiatives - Grant ID: SR0354591
Funder
Australian Research Council
Funding Amount
$10,000.00
Summary
New Techniques using X-rays, Electrons and Quantum Optics in Physics & Chemistry and key developments for biomedicine & industry. This network will develop theoretical, experimental and computational techniques addressing key issues in physics, chemistry, biology and geosciences. Scope will be wide-ranging and inclusive. We anticipate making major developments in the design and understanding of absolute X-ray Absorption Fine Structure, X-ray, Neutron and Electron Diffraction, Electron Density Ma ....New Techniques using X-rays, Electrons and Quantum Optics in Physics & Chemistry and key developments for biomedicine & industry. This network will develop theoretical, experimental and computational techniques addressing key issues in physics, chemistry, biology and geosciences. Scope will be wide-ranging and inclusive. We anticipate making major developments in the design and understanding of absolute X-ray Absorption Fine Structure, X-ray, Neutron and Electron Diffraction, Electron Density Mapping, Molecular and Cluster computations and Powder Diffraction for fundamental research, biomedical and industrial applications. These breakthroughs will be invaluable for the development of Australia's major research infrastructure (the synchrotron, electron microscopes, and the research reactor). This will develop Australian expertise and collaboration at the cutting edge of a variety of interdisciplinary fields.Read moreRead less
3D Structure determination of biomacromolecular assemblies from sparse data. This project has direct impact on pharmaceutical research: Biomacromolecular interactions are key points for pharmaceutical intervention and detailed structural knowledge of dynamic protein interactions can significantly accelerate drug development. Australia has invested in expensive instrumentation that can be used with new laboratory methods to obtain information on delicately balanced biomacromolecular interactions, ....3D Structure determination of biomacromolecular assemblies from sparse data. This project has direct impact on pharmaceutical research: Biomacromolecular interactions are key points for pharmaceutical intervention and detailed structural knowledge of dynamic protein interactions can significantly accelerate drug development. Australia has invested in expensive instrumentation that can be used with new laboratory methods to obtain information on delicately balanced biomacromolecular interactions, and how they malfunction in disease. This project will provide a computational framework to increase the impact of this investment by integrating measurements from a range of novel technologies and developing understanding of changes in structure of large protein complexes in different functional states.Read moreRead less
Accurate gas-surface chemistry from first principles. Many aspects of gas-surface chemistry remain unexplained, despite around 90% of industrial chemical production relying on heterogeneous catalysis. A major problem is that common simulation methods used to study gas-surface chemistry do not adequately incorporate the effect of the motion of the atoms in the solid catalyst surface, preventing accurate study of surface temperature and vibrational energy transfer effects. This project aims to de ....Accurate gas-surface chemistry from first principles. Many aspects of gas-surface chemistry remain unexplained, despite around 90% of industrial chemical production relying on heterogeneous catalysis. A major problem is that common simulation methods used to study gas-surface chemistry do not adequately incorporate the effect of the motion of the atoms in the solid catalyst surface, preventing accurate study of surface temperature and vibrational energy transfer effects. This project aims to develop methods to incorporate surface atom motion in realistic atomistic simulations of gas-surface interactions. The unexplained physics and chemistry of industrially-important catalysis will be investigated. A better understanding of the physics and chemistry of molecules reacting on catalytic surfaces has the potential to allow for improved industrial production, new functional coatings on materials and, for example, enhanced engineering of corrosion resistance.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
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
Accurate and fast quantum simulation to predict chemistry. Quantum mechanical simulation is the most accurate tool available for predicting and understanding chemical reactions. Traditional techniques for performing quantum mechanical simulations of molecular collisions and reactions cannot be applied to more than five or six atoms, meaning that it is not possible to study most chemical reactions in full detail. In this project a new technique for performing these accurate simulations, recently ....Accurate and fast quantum simulation to predict chemistry. Quantum mechanical simulation is the most accurate tool available for predicting and understanding chemical reactions. Traditional techniques for performing quantum mechanical simulations of molecular collisions and reactions cannot be applied to more than five or six atoms, meaning that it is not possible to study most chemical reactions in full detail. In this project a new technique for performing these accurate simulations, recently invented at the Australian National University and allowing the study of much larger systems, will be developed and applied to important outstanding problems in chemical dynamics, ranging from roaming in formaldehyde to atom migration in proteins.Read moreRead less