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
Synthetic and theoretical studies of metal complexes containing carbon-rich ligands. Previous studies in my group, in conjunction with synthetic and theoretical chemistry groups at the Université de Rennes 1, France, have delineated the properties of a series of complexes containing carbon chains linking two metal centres. Having achieved a partial understanding of the features which result in good electronic communication between the metal centres via the carbon chain, the present proposal see ....Synthetic and theoretical studies of metal complexes containing carbon-rich ligands. Previous studies in my group, in conjunction with synthetic and theoretical chemistry groups at the Université de Rennes 1, France, have delineated the properties of a series of complexes containing carbon chains linking two metal centres. Having achieved a partial understanding of the features which result in good electronic communication between the metal centres via the carbon chain, the present proposal seeks to extend this collaboration to further studies which will generate related compounds in which actual eletron exchange can occur, i.e. leading to oxidation/reduction, by using compounds in which two or more different metal centres are present. This may lead to development of nano devices, e.g. molecular-scale switches. If one of the centres is activated by light, a photo-active sensor may result.Read moreRead less
Better Batteries via Controlling the Properties of Electrolytic Manganese Dioxide. Physical properties of electrolytic manganese dioxide (EMD) such as crystal structure, morphology and electrochemical characteristics determine its usefulness in alkaline batteries. However, the relationship between these parameters is not well understood. This APAI project will attempt to address these shortcomings in the current understanding of the production process by focussing on the relationships between fu ....Better Batteries via Controlling the Properties of Electrolytic Manganese Dioxide. Physical properties of electrolytic manganese dioxide (EMD) such as crystal structure, morphology and electrochemical characteristics determine its usefulness in alkaline batteries. However, the relationship between these parameters is not well understood. This APAI project will attempt to address these shortcomings in the current understanding of the production process by focussing on the relationships between fundamental physical, chemical and electrochemical properties of EMD. The results will be of benefit in optimising the process and ensuring that EMD with superior performance can be consistently produced.Read moreRead less
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
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
Theoretical Study of Functionalized Boron Nitride Nanotubes and Their Application as Gas Sensor. The gas sensors to be studied in this project can be deployed for a variety of applications, such as environmental monitoring, sensing in chemical processing plant, and gas detection for counter-terrorism, this project thus can significantly contribute to environmental protection, national security, and agriculture and pharmaceutical industries in Australia. Such mechanism understanding will also be ....Theoretical Study of Functionalized Boron Nitride Nanotubes and Their Application as Gas Sensor. The gas sensors to be studied in this project can be deployed for a variety of applications, such as environmental monitoring, sensing in chemical processing plant, and gas detection for counter-terrorism, this project thus can significantly contribute to environmental protection, national security, and agriculture and pharmaceutical industries in Australia. Such mechanism understanding will also be very useful for exploring the applications of BNNTs in nano-optical-magnetic devices, energy storage and biomaterials This project will also be important for keeping Australia in the frontier area in the research areas of nanotubes.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