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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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
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
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
Formation, photochemistry and fate of gas-phase peroxyl radicals. This project aims to understand how peroxyl radical reactions modulate the composition of air. The gas-phase chemical reactions of organic peroxyl radicals contribute to air quality in clean and polluted environments. However, experimental observations of these reaction intermediates and the complex mechanisms governing their formation and fate are limited. This project will use mass spectrometry and laser-based methods to interro ....Formation, photochemistry and fate of gas-phase peroxyl radicals. This project aims to understand how peroxyl radical reactions modulate the composition of air. The gas-phase chemical reactions of organic peroxyl radicals contribute to air quality in clean and polluted environments. However, experimental observations of these reaction intermediates and the complex mechanisms governing their formation and fate are limited. This project will use mass spectrometry and laser-based methods to interrogate the chemical and photochemical reactions of peroxyl radicals in the gas phase. This project expects to understand the composition and dynamics of the troposphere and inform strategies to improve air quality.Read moreRead less
Promoting new reaction pathways with nonequilibrium flow. This project aims to develop a fundamental molecular level understanding of flow-induced physical and chemical reactions in liquids. Nonequilibrium molecular dynamics simulations will be used to gain insight into the mechanisms that promote reactions under shear, and how these are related to molecular structure and fluid composition. New relationships for determination of rate constants of reactions in nonequilibrium systems will also be ....Promoting new reaction pathways with nonequilibrium flow. This project aims to develop a fundamental molecular level understanding of flow-induced physical and chemical reactions in liquids. Nonequilibrium molecular dynamics simulations will be used to gain insight into the mechanisms that promote reactions under shear, and how these are related to molecular structure and fluid composition. New relationships for determination of rate constants of reactions in nonequilibrium systems will also be developed and tested. It is expected that this knowledge will enhance the capacity to control and promote reactions. This is significant for advancement of many technologies, from development of new synthetic pathways and products, to design of lubricants that can withstand extreme strain rates.Read moreRead less
How do biomolecules control excited-state dynamics? This project will use a combined theoretical and experimental approach to find out why non-fluorescent dyes become fluorescent when they bind certain biomolecules. This project's science will help guide the development of smart, biomimetic energy technologies and increase our understanding of how light powers living things.
The dynamics of turbulent entrainment in sheared convective boundary layers. This project aims to develop general laws to enable the accurate prediction of boundary layer entrainment processes. This will be significant in a wide range of environmental and engineering applications. In particular, the current lack of understanding of this area is a major source of uncertainty in the latest generation of global climate models.
Southern Ocean aerosols: sources, sinks and impact on cloud properties. This project aims to provide fundamental process-level understanding of atmospheric aerosol processes over the Southern Ocean, a region that has a profound influence on the Australian and global climate and where climate models perform poorly. Comprehensive observations during 3 Southern Ocean voyages and land-based measurements will enhance our knowledge of aerosols and cloud formation in that region and provide much-needed ....Southern Ocean aerosols: sources, sinks and impact on cloud properties. This project aims to provide fundamental process-level understanding of atmospheric aerosol processes over the Southern Ocean, a region that has a profound influence on the Australian and global climate and where climate models perform poorly. Comprehensive observations during 3 Southern Ocean voyages and land-based measurements will enhance our knowledge of aerosols and cloud formation in that region and provide much-needed data for improving global climate models. Expected outcomes include more accurate seasonal and latitudinal representations of Southern Ocean aerosol populations, properties and sources. The main benefit includes improvements in weather forecasting and future climate projection for Australia and the Southern Hemisphere.Read moreRead less
GBR as a significant source of climatically relevant aerosol particles. Every cloud drop is formed from a microscopic aerosol particle, known as a cloud condensation nuclei (CCN). In unpolluted environments the CCN particles originate from biogenic sources. Determining the magnitude and driving factors of biogenic aerosol production in different ecosystems is crucial to the development and improvement of climate models. This project aims to determine the mechanisms of new particle production fro ....GBR as a significant source of climatically relevant aerosol particles. Every cloud drop is formed from a microscopic aerosol particle, known as a cloud condensation nuclei (CCN). In unpolluted environments the CCN particles originate from biogenic sources. Determining the magnitude and driving factors of biogenic aerosol production in different ecosystems is crucial to the development and improvement of climate models. This project aims to determine the mechanisms of new particle production from one of the biggest ecosystems in Australia, the Great Barrier Reef. It is expected that the project will establish whether marine aerosol along the Queensland coast is coral-derived and show that this aerosol can affect the CCN concentration and therefore cloud formation and the hydrological cycle.Read moreRead less