Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linea ....Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linear scaling electronic structure codes, methods that are critical to the study of nano- and bio-materials, and are therefore of great importance to our economic future and medical well being. The project will build expertise within Australia in the area of interval arithmetic, an area that is currently poorly represented.Read moreRead less
Modelling of multiscale systems in engineering and science supports large-scale equation-free simulations and analysis. A persistent feature of complex systems in engineering and science is the emergence of macroscopic, coarse grained, coherent behaviour from the interactions of microscopic agents (molecules, cells) and with their environment. In current modeling, ranging from ecology to materials science, the underlying microscopic mechanisms are known, but the closures to translate microscale ....Modelling of multiscale systems in engineering and science supports large-scale equation-free simulations and analysis. A persistent feature of complex systems in engineering and science is the emergence of macroscopic, coarse grained, coherent behaviour from the interactions of microscopic agents (molecules, cells) and with their environment. In current modeling, ranging from ecology to materials science, the underlying microscopic mechanisms are known, but the closures to translate microscale knowledge to a system level macroscopic description are rarely available in closed form. Our novel, equation free, computational methodologies will circumvent this stumbling block, and promises to radically change the modeling, exploration and understanding of complex system behavior. We continue to develop this powerful computational methodology. Read moreRead less
Optimum design of controlled drug delivery systems. Controlled drug delivery systems are ideal to achieve localised release of drugs at an effective rate for a prolonged period. They have the merit of optimising drug absorption by a body, relieving patients from frequent administration and high dosage of drugs which often result in drug wastage, patients' inconvenience and more importantly the side effects that can be fatal. The success of this project will (1) enhance the Australia pharmaceutic ....Optimum design of controlled drug delivery systems. Controlled drug delivery systems are ideal to achieve localised release of drugs at an effective rate for a prolonged period. They have the merit of optimising drug absorption by a body, relieving patients from frequent administration and high dosage of drugs which often result in drug wastage, patients' inconvenience and more importantly the side effects that can be fatal. The success of this project will (1) enhance the Australia pharmaceutical industry's competitiveness in the global market, (2) provide good medication for the treatment of various diseases, promoting good health of Australians, (3) lead to new mathematical models and solutions that are also applicable to such fields as resources and environmental systems.Read moreRead less
Dynamic CFD Simulations and Scale-Up of Three-Phase Slurry Reactors for Gas-to-Liquid (GTL) Technology. The gas-liquid-solid flow patterns in three-phase slurry bubble column reactors will be studied using experiments and CFD. The effect of various reactor parameters will be studied to develop the scale-up heuristic for the slurry bubble column reactor. The Findings of this study will be used to optimise the reactor system for the offshore natural gas locations of Australia. A successful impleme ....Dynamic CFD Simulations and Scale-Up of Three-Phase Slurry Reactors for Gas-to-Liquid (GTL) Technology. The gas-liquid-solid flow patterns in three-phase slurry bubble column reactors will be studied using experiments and CFD. The effect of various reactor parameters will be studied to develop the scale-up heuristic for the slurry bubble column reactor. The Findings of this study will be used to optimise the reactor system for the offshore natural gas locations of Australia. A successful implementation of this project will bring a huge economic benefit to Australia by utilising the vast amount of remotely located and otherwise unusable stranded natural gas reserves. The project falls within one of National Research Priorities: An Environmentally Sustainable Australia.Read moreRead less
Development of Novel Detergents for Green Solvent Systems and Their Self-Assembly into Nanostructures. Successful outcomes from this collaborative project will lead to the development of new commercially viable green solvent systems for the chemical industry, e.g. dry cleaning. This has the potential to impact the community on the economic and environmental level, by significantly reducing the costs of current green solvent systems, resulting in greater likelihood of conventional toxic solvent ....Development of Novel Detergents for Green Solvent Systems and Their Self-Assembly into Nanostructures. Successful outcomes from this collaborative project will lead to the development of new commercially viable green solvent systems for the chemical industry, e.g. dry cleaning. This has the potential to impact the community on the economic and environmental level, by significantly reducing the costs of current green solvent systems, resulting in greater likelihood of conventional toxic solvents being replaced. The project will also expand the training of junior and early career scientists by allowing them to work in overseas laboratories.Read moreRead less
New Polymers for Cellulose-based Bioplastics. We will design new cellulose derivatives by combining carefully engineered synthetic polymers to cellulose. We will explore the fundamental science underpinning the manufacture of these bioplastics, and apply the concept to the design of two new materials, with (super)hydrophobic and antibacterial properties. These materials have the potential to replace synthetic plastics, which comprise one of the major outputs of the chemical industry worldwide. P ....New Polymers for Cellulose-based Bioplastics. We will design new cellulose derivatives by combining carefully engineered synthetic polymers to cellulose. We will explore the fundamental science underpinning the manufacture of these bioplastics, and apply the concept to the design of two new materials, with (super)hydrophobic and antibacterial properties. These materials have the potential to replace synthetic plastics, which comprise one of the major outputs of the chemical industry worldwide. Plastic is present everywhere in human life, but its manufacture and disposal have a strong negative impact on the environment; the new materials manufactured in this project are viable alternatives to plastics, and are sustainable from a production and disposal point of view.Read moreRead less
Synthesis and Characterisation of Encoded Hybrid Polymer/Gold Nanoparticles for Application in Bioassays. Bioassays are the cornerstone of in vitro diagnostic and biomedical research. This proposal will significantly contribute to these areas, by targeting an emerging technology that is crucial for their future development. The hybrid nanoparticles described in this project have the potential to replace conventional detection strategies that are currently used for bioassays. In doing so, they sh ....Synthesis and Characterisation of Encoded Hybrid Polymer/Gold Nanoparticles for Application in Bioassays. Bioassays are the cornerstone of in vitro diagnostic and biomedical research. This proposal will significantly contribute to these areas, by targeting an emerging technology that is crucial for their future development. The hybrid nanoparticles described in this project have the potential to replace conventional detection strategies that are currently used for bioassays. In doing so, they should provide significant advantages over conventional detection strategies. These advantages include increased sample throughput and conservation of biological samples, which makes possible the acceleration of patient diagnosis and drug discovery. Read moreRead less
Reactivity and Spectroscopy of Gas Phase Metal Oxide Cluster Ions: Structure-Reactivity Correlations and Fundamental Insights into Heterogeneous Catalysis. This project will make use of world class ARC funded instrumentation to carry out breakthrough science. The research will contribute fundamental insights into chemical bond activation relevant to industrial catalytic processes important to national manufacturing industries. These insights will improve the efficiency and selectivity of catal ....Reactivity and Spectroscopy of Gas Phase Metal Oxide Cluster Ions: Structure-Reactivity Correlations and Fundamental Insights into Heterogeneous Catalysis. This project will make use of world class ARC funded instrumentation to carry out breakthrough science. The research will contribute fundamental insights into chemical bond activation relevant to industrial catalytic processes important to national manufacturing industries. These insights will improve the efficiency and selectivity of catalytic processes and lead to increased profitability and/or a reduction in unwanted side products and pollution. The project will train young scientists in important experimental and theoretical chemical techniques, and will enhance and contribute to Australia's international research profile.Read moreRead less
Calcification of acrylic hydrogels in abiotic media: mechanism and control. Poly(2-hydroxyethyl methacrylate (PHEMA) and other acrylic hydrogels are extensively used as biomaterials, yet conclusive evidence exists that they have a propensity to calcify following implantation. This process has undesirable consequences on the functionality of various prostheses. Based on preliminary observations that PHEMA can promote the deposition of calcium minerals from media devoid of biological factors, whic ....Calcification of acrylic hydrogels in abiotic media: mechanism and control. Poly(2-hydroxyethyl methacrylate (PHEMA) and other acrylic hydrogels are extensively used as biomaterials, yet conclusive evidence exists that they have a propensity to calcify following implantation. This process has undesirable consequences on the functionality of various prostheses. Based on preliminary observations that PHEMA can promote the deposition of calcium minerals from media devoid of biological factors, which appears thus to be an inherent property of the polymer, the project aims at formulating new hypotheses to explain this phenomenon, and to confirm them experimentally. The "chelation" hypothesis will be validated by modifying the structure of polymers, and the "spontaneous precipitation" hypothesis by assessing the effect of solutes on the equilibrium water content of polymers. NMR and FTIR spectrometric techniques will be used to gain further insight into the mechanism of calcification. Methods to prevent the calcification will potentially result from these experiments, however, anticalcification agents will also be incorporated into hydrogels and their effect evaluated in calcification assays.Read moreRead less
Dynamics of Photon-Induced Processes in Engineered Polymer Systems. This project will investigate photo-induced energy and electron transport in innovative polymer systems of well defined structure. New functionalised, aromatic and conjugated polymers will be synthesised and studied by ultrafast laser spectroscopic techniques. Information on the dynamics of light energy dissipation processes in these polymers on time-scales down to the femtosecond regime and at a single molecule level will be ....Dynamics of Photon-Induced Processes in Engineered Polymer Systems. This project will investigate photo-induced energy and electron transport in innovative polymer systems of well defined structure. New functionalised, aromatic and conjugated polymers will be synthesised and studied by ultrafast laser spectroscopic techniques. Information on the dynamics of light energy dissipation processes in these polymers on time-scales down to the femtosecond regime and at a single molecule level will be obtained. The results will provide the basic information required to develop novel photon-active materials and devices.Read moreRead less