New Methods in the Theory and Computational Modelling of Unimolecular and Complex-Forming Bimolecular Reactions. This project will develop new theory and computational methods for the prediction of chemical reaction rates with massively increased efficiency. Complex reactions occurring in combustion which are surprisingly common, but have previously been only poorly understood. The project will make possible the application of detailed statistical and quantum dynamical theories to such complex r ....New Methods in the Theory and Computational Modelling of Unimolecular and Complex-Forming Bimolecular Reactions. This project will develop new theory and computational methods for the prediction of chemical reaction rates with massively increased efficiency. Complex reactions occurring in combustion which are surprisingly common, but have previously been only poorly understood. The project will make possible the application of detailed statistical and quantum dynamical theories to such complex reactions in order to improve the quality of chemical data which is used for modelling atmospheric change and pollution.
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Predicting Environmental Effects on Structure and Reactivity. This project tackles one of the most important and fundamental problems in theoretical chemistry: solvent effects on chemical reactions. The new methods and computer programs generated will be freely available to the Australian (and international) scientific communitities and will further enhance Australia's strong reputation in Theoretical Chemistry.
The applications chosen will allow new technologies in biosensing and strategies in ....Predicting Environmental Effects on Structure and Reactivity. This project tackles one of the most important and fundamental problems in theoretical chemistry: solvent effects on chemical reactions. The new methods and computer programs generated will be freely available to the Australian (and international) scientific communitities and will further enhance Australia's strong reputation in Theoretical Chemistry.
The applications chosen will allow new technologies in biosensing and strategies in computational drug design to be investigated. This will benefit the Australian biotechnology and pharmaceutical industries and may substantially aid in understanding the mechanism and treatment of disease. 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
The energetics and dynamics of chemical reactions of polyatomic molecules involving multiple electronic states. This project will produce, from first principles, the first quantitatively accurate computer simulations of chemical reactions which involve several atoms and multiple electronic states. Many of the most important chemical reactions in the atmosphere (and elsewhere) involve changing both the shape of the molecules and their electronic structure. Many of these reactions are difficult to ....The energetics and dynamics of chemical reactions of polyatomic molecules involving multiple electronic states. This project will produce, from first principles, the first quantitatively accurate computer simulations of chemical reactions which involve several atoms and multiple electronic states. Many of the most important chemical reactions in the atmosphere (and elsewhere) involve changing both the shape of the molecules and their electronic structure. Many of these reactions are difficult to study in the laboratory, and consequently computer simulation is an essential component of the study of such reactions. U nderstanding how these reactions occur, and how fast they proceed, are important to our understanding of the dynamics of the atmosphere and other large scale reactors.Read moreRead less
Quantum Unimolecular Reaction Dynamics: from Isolated Molecules to Protein-Embedded Chromophores. The outcomes of this research will (a) enhance the reputation of Australian science internationally,(b) develop highly skilled research personnel with core capabilities in computational chemistry who can contribute to Australian industry, (c) lead to more accurate modelling of atmospheric ozone depletion phenomena, and (d) improve our understanding of the most common cellular imaging tool - the Gree ....Quantum Unimolecular Reaction Dynamics: from Isolated Molecules to Protein-Embedded Chromophores. The outcomes of this research will (a) enhance the reputation of Australian science internationally,(b) develop highly skilled research personnel with core capabilities in computational chemistry who can contribute to Australian industry, (c) lead to more accurate modelling of atmospheric ozone depletion phenomena, and (d) improve our understanding of the most common cellular imaging tool - the Green Fluorescent Protein - with spinoff benefits for molecular biology research in Australia through the potential for design of new fluorescent proteins.Read moreRead less
Bioinspired interfaces for improved carbon fibre composite performance. Carbon fibre composites, where carbon fibres are embedded in a polymer matrix, are gradually replacing traditional materials such as steel. For example, composites make up 50 per cent of Boeing’s 787 Dreamliner, resulting in a 20 per cent improvement in fuel economy. There is significant scope for improving the damage tolerance of these materials. A fundamental lack of understanding around the fibre matrix interface currentl ....Bioinspired interfaces for improved carbon fibre composite performance. Carbon fibre composites, where carbon fibres are embedded in a polymer matrix, are gradually replacing traditional materials such as steel. For example, composites make up 50 per cent of Boeing’s 787 Dreamliner, resulting in a 20 per cent improvement in fuel economy. There is significant scope for improving the damage tolerance of these materials. A fundamental lack of understanding around the fibre matrix interface currently limits the development of new composite systems to overcome the problems with damage tolerance. This project takes inspiration from nature to develop a fundamental understanding of the interfaces within carbon fibre composites and optimise their behaviour via model-guided surface and interface engineering. Read moreRead less
Reactivity and photochemistry of halide anions: atmospheric implications. Bromine and iodine are suspected to be responsible for most of the halogen-induced ozone loss in the stratosphere but are not currently included in atmospheric models due to a paucity of knowledge of the gas-phase chemistry and photochemistry of their anions and radicals. This project will develop and deploy advanced mass spectrometry and laser spectroscopy techniques to enable precision measurements of the reactions and p ....Reactivity and photochemistry of halide anions: atmospheric implications. Bromine and iodine are suspected to be responsible for most of the halogen-induced ozone loss in the stratosphere but are not currently included in atmospheric models due to a paucity of knowledge of the gas-phase chemistry and photochemistry of their anions and radicals. This project will develop and deploy advanced mass spectrometry and laser spectroscopy techniques to enable precision measurements of the reactions and photo-reactions of gas-phase iodide and bromide anions and their oxides. These state-of-the-art measurements of reaction kinetics and products will enable accurate chemical models that predict the impact of bromine and iodine chemistry on ozone levels and will inform future models for global climate.Read moreRead less
Atmospheric Photothermal Oxidation as a New Reaction in the Atmosphere. Atmospheric models provide crucial advice on the current and future impacts of human activity on the atmosphere. This project hypothesizes the presence of a new class of chemical reactions that are unknown in atmospheric science and therefore missing from the best existing models. The reactions require both sunlight and air, and they behave differently to all other types of atmospheric reactions. This project aims to charact ....Atmospheric Photothermal Oxidation as a New Reaction in the Atmosphere. Atmospheric models provide crucial advice on the current and future impacts of human activity on the atmosphere. This project hypothesizes the presence of a new class of chemical reactions that are unknown in atmospheric science and therefore missing from the best existing models. The reactions require both sunlight and air, and they behave differently to all other types of atmospheric reactions. This project aims to characterise these reactions in the lab, understand them with theory, and quantify their global impact through modelling. Expected benefits include new understanding of atmospheric chemistry, more accurate model predictions, and—as a result—better strategies for managing the impacts of human activity on the environment.Read moreRead less
Chemistry at the threshold: unusual mechanisms and unexpected products. The chemical processes in combustion and in the atmosphere are complex and understood incompletely; for example 30-60 million tonnes of acids in the atmosphere are unaccounted for. The project will measure and model three new chemical processes that may account for the atmospheric acids, and other unexplained occurrences in combustion chemistry.
Atmospheric photochemistry - it's a lot more complicated than we thought. The project plans to develop a more accurate model of the changing atmosphere. The chemical composition of Earth’s atmosphere is changing because of anthropogenic activities. Predicting the consequences of this change requires accurate chemical models. The hydroxyl radical (OH) is the most important radical in the atmosphere, yet atmospheric models predict its concentration in forested regions to be about 10 times lower th ....Atmospheric photochemistry - it's a lot more complicated than we thought. The project plans to develop a more accurate model of the changing atmosphere. The chemical composition of Earth’s atmosphere is changing because of anthropogenic activities. Predicting the consequences of this change requires accurate chemical models. The hydroxyl radical (OH) is the most important radical in the atmosphere, yet atmospheric models predict its concentration in forested regions to be about 10 times lower than measured. These models also predict the amount of organic acids to be lower than measured. This project hypothesises two new chemical processes to account for these discrepancies. Photo-isomerisation of carbonyls to enols is suggested to be a source of organic acids. Reaction of extraordinarily hot carbonyl photofragments with oxygen is hypothesised to be an important source of OH radicals.Read moreRead less