The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of ....The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of such rational materials design impact on the development of new, safer, more efficient, reusable materials in chemical, engineering, electronic and biological applications. Read moreRead less
TOWARDS A COMPLETE DESCRIPTION OF HOW ENZYMES WORK: development of simulation methods and protocols, blind test predictions, and experimental validation. Enzymes catalyze quite fantastic chemistry under mild physiological conditions. Many special chemical concepts (such as "transition-state stabilization" and "entropy-enthalpy compensation") proposed to explain these powers are unnecessary. Uniquely for a catalyst, these powers are integral to the structure, properties and dynamics of the protei ....TOWARDS A COMPLETE DESCRIPTION OF HOW ENZYMES WORK: development of simulation methods and protocols, blind test predictions, and experimental validation. Enzymes catalyze quite fantastic chemistry under mild physiological conditions. Many special chemical concepts (such as "transition-state stabilization" and "entropy-enthalpy compensation") proposed to explain these powers are unnecessary. Uniquely for a catalyst, these powers are integral to the structure, properties and dynamics of the protein, as constrained and selected by evolution. The question is how do they work? Answering this requires energetic and thermodynamic analysis beyond current experimental techniques, but accessible by computer simulation. We aim to develop a robust toolkit of simulation methods and protocols, blind test them by predicting the mechanism of a new enzyme, with followup experimental validation.
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Importance of conformational and electrostatic contributions in simulations of enzyme reaction mechanisms. The research will contribute to the development of biomolecular simulation in Australia by demonstrating its potential to complement experiment, and also promote the effective use of APAC (Australian national supercomputer facilities) resources by providing advanced programs and computational protocols for other researchers. It will assist the diffusion of computational biology technology i ....Importance of conformational and electrostatic contributions in simulations of enzyme reaction mechanisms. The research will contribute to the development of biomolecular simulation in Australia by demonstrating its potential to complement experiment, and also promote the effective use of APAC (Australian national supercomputer facilities) resources by providing advanced programs and computational protocols for other researchers. It will assist the diffusion of computational biology technology into industrial applications such as rational drug design and protein engineering, as, for example, in our associated Linkage project grant, and provide novel insights into protein engineering and other sorts of design, which transcend concepts currently used in biomimetic chemistry.Read moreRead less
Nonsmooth Optimization in Constrained Spline Interpolation. Traditional methods based on standard calculus may not work for optimization problems with constraints; however, such problems can be reformulated as nonsmooth problems that need special treatment. The project aims to approach several important problems in constrained spline interpolation and approximation, from the perspective of nonsmooth optimization. The research, which builds upon a recent breakthrough in the approach to the convex ....Nonsmooth Optimization in Constrained Spline Interpolation. Traditional methods based on standard calculus may not work for optimization problems with constraints; however, such problems can be reformulated as nonsmooth problems that need special treatment. The project aims to approach several important problems in constrained spline interpolation and approximation, from the perspective of nonsmooth optimization. The research, which builds upon a recent breakthrough in the approach to the convex best interpolation by the applicant and his collaborators, is expected to provide fundamental theory for Newton-type methods being used for these problems with a vast number of applications in data fitting and curve and surface design.Read moreRead less
Quantum Induced Kinetic Molecular Sieving of Hydrogen Isotopes in Nanoporous Materials. This research addresses a key challenge in gas separation; that of separation of deuterium from hydrogen, while advancing the molecular science of adsorption and transport of light gases in molecularly confined spaces. This project has a multitude of benefits for Australia, not only because of the economic potential of deuterium, but because it will see a new generation of Australian researchers trained in mu ....Quantum Induced Kinetic Molecular Sieving of Hydrogen Isotopes in Nanoporous Materials. This research addresses a key challenge in gas separation; that of separation of deuterium from hydrogen, while advancing the molecular science of adsorption and transport of light gases in molecularly confined spaces. This project has a multitude of benefits for Australia, not only because of the economic potential of deuterium, but because it will see a new generation of Australian researchers trained in multidisciplinary cutting-edge research while addressing several areas of national priority, including breakthrough sciences, and development of frontier technologies, and thereby creating new opportunities for industry.Read moreRead less
Improved Nanoscale and Molecular Models for Nanostructured Carbons, and their Applications in Simulation of Confined Fluids. This project has a multitude of benefits for Australia, a key one of which is the promotion of cross-disciplinary interaction and collaboration to conduct leading edge research in a technologically important area. In addition the project will utilize two PhD students who will be trained in research, and gain a broad range of skills in this multifaceted project involving t ....Improved Nanoscale and Molecular Models for Nanostructured Carbons, and their Applications in Simulation of Confined Fluids. This project has a multitude of benefits for Australia, a key one of which is the promotion of cross-disciplinary interaction and collaboration to conduct leading edge research in a technologically important area. In addition the project will utilize two PhD students who will be trained in research, and gain a broad range of skills in this multifaceted project involving theory, simulation and experiment. The research, grounded in molecular fundamentals, will also lead to the development of advanced tools for adsorption process modelling, useful in process design and scale-up, and contribute to Goal 1 of National Priority Area 3: Frontier Technologies for Building and Transforming Australian Industries.Read moreRead less
Unified approach for the stability analysis of large concrete dams due to ageing degradation. The expected outcome of this research is the availability of an innovative methodology for the safety assessment of aged concrete dams. Most of the concrete dams built in Australia and elsewhere have been in service for over 50 years. Degradation effects on aged concrete dams, and resistant ability of such aged concrete dams against hostile natural events, such as earthquakes, are of great concern for e ....Unified approach for the stability analysis of large concrete dams due to ageing degradation. The expected outcome of this research is the availability of an innovative methodology for the safety assessment of aged concrete dams. Most of the concrete dams built in Australia and elsewhere have been in service for over 50 years. Degradation effects on aged concrete dams, and resistant ability of such aged concrete dams against hostile natural events, such as earthquakes, are of great concern for engineers. The safety assessment of aged concrete dams can be done rationally by the proposed method which will provide a better knowledge of the ageing effects on concrete dams. The approach will provide a tool for rational decision-making as to the structural rehabilitation of large concrete dams affected by ageing degradation.Read moreRead less
Helium droplets: a nanoscale laboratory for studying intermolecular bonding and chemical reactivity. This type of research requires a rather complicated apparatus capable of creating a stream of helium droplets, embedding molecules and interrogating their properties using laser spectroscopy. The apparatus built in Sydney is the only one capable of this in Australia and using this new apparatus we will create many novel, bizarre and intriguing aggregates of molecules and atoms. The project involv ....Helium droplets: a nanoscale laboratory for studying intermolecular bonding and chemical reactivity. This type of research requires a rather complicated apparatus capable of creating a stream of helium droplets, embedding molecules and interrogating their properties using laser spectroscopy. The apparatus built in Sydney is the only one capable of this in Australia and using this new apparatus we will create many novel, bizarre and intriguing aggregates of molecules and atoms. The project involves cutting-edge scientific methods and will shift the boundaries of can-do science in the laser laboratory at the University of Sydney and in Australia in general.Read moreRead less
The improvement of climate change investigations by developing and applying innovative evolutionary subset time series modelling using semi-parametric sparse-patterned approaches. With an estimated US$6.98 trillion loss indicated in the Stern review, severe climate change will make world climate conditions harsher and more likely include large natural climate disasters. The health of the Australian economy is critically dependent on decisions of environmental managers. However, most problems of ....The improvement of climate change investigations by developing and applying innovative evolutionary subset time series modelling using semi-parametric sparse-patterned approaches. With an estimated US$6.98 trillion loss indicated in the Stern review, severe climate change will make world climate conditions harsher and more likely include large natural climate disasters. The health of the Australian economy is critically dependent on decisions of environmental managers. However, most problems of complexity arising in climate change involve issues on which we do not possess a deep understanding. This project draws upon a set of inter-disciplinary concepts and models centred in neural networks that enable us to advance our understanding of complexity, leading to superior quantitative tools and models to allow for improved environmental decision-making.
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Modern Low Oxidation State/Low Coordination Main Group Chemistry: A New Domain for Australian Science. The proposed research will benefit Australia by creating a knowledge base in an internationally important area of chemistry. This will be aided by the return to Australia of an international leader in the field. Through an integrated and interdisciplinary approach, the exploitation of technologies arising from the research program will be explored. In addition to the academic community, these ....Modern Low Oxidation State/Low Coordination Main Group Chemistry: A New Domain for Australian Science. The proposed research will benefit Australia by creating a knowledge base in an internationally important area of chemistry. This will be aided by the return to Australia of an international leader in the field. Through an integrated and interdisciplinary approach, the exploitation of technologies arising from the research program will be explored. In addition to the academic community, these technologies will benefit hi-tech industries including pharmaceutical and fine chemicals concerns which will gain from the use of the proposed group 13 heterocycles in organic synthesis. Moreover, industries reliant on polymer supports in catalytic process or opto-electronic polymers will profit from the various polymers derived from phosphaalkynes.Read moreRead less