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
Micro Process Plants - Non-Newtonian flow and particle synthesis in confined geometries. Understanding the flow behaviour of well characterised non-Newtonian fluids within microfluidic and nanofluidic devices is of vital importance to development of novel high-value added services, products and devices within Australia's burgeoning biotechnology, environmental technology, communications and information technology industries. The outcomes of this project will provide new 'systematic' design stand ....Micro Process Plants - Non-Newtonian flow and particle synthesis in confined geometries. Understanding the flow behaviour of well characterised non-Newtonian fluids within microfluidic and nanofluidic devices is of vital importance to development of novel high-value added services, products and devices within Australia's burgeoning biotechnology, environmental technology, communications and information technology industries. The outcomes of this project will provide new 'systematic' design standards for microdevice manufacture for these industries, ultimately leading to the creation of new, exciting avenues for tailoring novel biotechnology and 'point-of-care' products for Australia.Read moreRead less
Nanorheology: Hydrodynamic Slip in Newtonian Fluids. Understanding fluid flow across a surface is essential to a great number of technologies. For over one hundred years it has been assumed that the layer of fluid adjacent to the solid moves with the solid, this is known as the no-slip boundary condition. Recently direct force balance measurements of aqueous Newtonian solutions have indicated the presence of boundary slip. Using a newly developed nanorheology technique we will systematically inv ....Nanorheology: Hydrodynamic Slip in Newtonian Fluids. Understanding fluid flow across a surface is essential to a great number of technologies. For over one hundred years it has been assumed that the layer of fluid adjacent to the solid moves with the solid, this is known as the no-slip boundary condition. Recently direct force balance measurements of aqueous Newtonian solutions have indicated the presence of boundary slip. Using a newly developed nanorheology technique we will systematically investigate the conditions that control boundary slip. This information will be used to quantify, model and control boundary slip, progressing the fields of microfluidics, particle deposition, and colloid stability.Read moreRead less
Blocking of the interfaces of polymeric ion sensors - implications for novel sensor applications. Control of the transmembrane fluxes of polymeric ion sensors represents a paradigm shift that has revolutionised the use of these analytically important devices. This project will develop and characterise innovative methods for controlling these fluxes by using blocked interfaces, and this has important ramifications for the development of robust and reliable sensors, as well as novel biosensors.
Fluidised bed nanoparticle reactors for gas-solid catalytic reactions. This is a "frontier technologies" (nanotechnology) project and promises to open up new opportunities for exciting development in molecular engineering. Catalytic gas-solid reactions are among the most important reactions in chemical industry and energy industry. The novel fluidised bed nanoparticle catalytic reactor is expected to have many important advantages over the conventional porous supported catalyst system. These rea ....Fluidised bed nanoparticle reactors for gas-solid catalytic reactions. This is a "frontier technologies" (nanotechnology) project and promises to open up new opportunities for exciting development in molecular engineering. Catalytic gas-solid reactions are among the most important reactions in chemical industry and energy industry. The novel fluidised bed nanoparticle catalytic reactor is expected to have many important advantages over the conventional porous supported catalyst system. These reactors promise to minimise the waste product generation from chemical and energy industries and so offer great benefit for the environment. Young researchers involved in the project will be equipped with knowledge at the forefront of nanotechnology, enabling them to contribute to Australia's new, high technology future.Read moreRead less
Molecular signatures of complex photodissociation reactions. All energy on earth comes from the sun, either directly (e.g photosynthesis) or indirectly (e.g fossil fuels). Photochemistry is the study of how this light is absorbed and what happens to a molecule afterwards. Despite significant experimental and theoretical advances in the past decade (some in our lab), scientists still cannot predict the outcomes of most photochemical reactions. In this project we will determine the reactivity o ....Molecular signatures of complex photodissociation reactions. All energy on earth comes from the sun, either directly (e.g photosynthesis) or indirectly (e.g fossil fuels). Photochemistry is the study of how this light is absorbed and what happens to a molecule afterwards. Despite significant experimental and theoretical advances in the past decade (some in our lab), scientists still cannot predict the outcomes of most photochemical reactions. In this project we will determine the reactivity of several small, fundamental organic molecules. Not only are these molecules pollutants around our cities, but discovery of how they react in the presence of light will allow us to understand and predict the photochemistry of a much wider range of organic species.Read moreRead less