Multiscale modelling of systems with complex microscale detail. In modern science and engineering many complex systems are described by distinctly different microscale physical models within different regions of space. This project is to develop systematic mathematical and computational methods for the compact and accurate macroscale modelling and computation of such systems for application in industrial research and development. Our sparse simulations, justified with mathematical analysis, use ....Multiscale modelling of systems with complex microscale detail. In modern science and engineering many complex systems are described by distinctly different microscale physical models within different regions of space. This project is to develop systematic mathematical and computational methods for the compact and accurate macroscale modelling and computation of such systems for application in industrial research and development. Our sparse simulations, justified with mathematical analysis, use small bursts of particle/agent simulations, PDEs, or difference equations, to efficiently evaluate macroscale system-level behaviour. The objective is to accurately interface between disparate microscale models and establish provable predictions on how the microscale parameter spaces resolve at the macroscale.Read moreRead less
Multiscale modelling of systems with complex microscale detail. This project aims to develop systematic mathematical and computational methods for the compact and accurate macroscale modelling of systems with microscopic irregular details. The methodology, justified with mathematical analysis and computation, uses small bursts of particle/agent simulations, partial differential equation (PDEs), or difference equations, to efficiently predict macroscale behaviour. This project’s mathematical meth ....Multiscale modelling of systems with complex microscale detail. This project aims to develop systematic mathematical and computational methods for the compact and accurate macroscale modelling of systems with microscopic irregular details. The methodology, justified with mathematical analysis and computation, uses small bursts of particle/agent simulations, partial differential equation (PDEs), or difference equations, to efficiently predict macroscale behaviour. This project’s mathematical methodology aims to efficiently and accurately extract and simulate the collective dynamics which emerge on macroscales, leading to improved prediction and understanding of the significant features of these complex systems at the scale relevant to engineers and scientists.Read moreRead less
Modeling, Mathematical Analysis, and Computation of Multiscale Systems. This project develops and implements a systematic approach, both analytic and computational, to extract compact, accurate, system level models of complex physical and engineering systems. Our wide ranging methodology is to construct computationally efficient "wrappers" around fine scale, microscopic, detailed descriptions of dynamical systems (particle or molecular simulation, or PDE or lattice equations). Comprehensively a ....Modeling, Mathematical Analysis, and Computation of Multiscale Systems. This project develops and implements a systematic approach, both analytic and computational, to extract compact, accurate, system level models of complex physical and engineering systems. Our wide ranging methodology is to construct computationally efficient "wrappers" around fine scale, microscopic, detailed descriptions of dynamical systems (particle or molecular simulation, or PDE or lattice equations). Comprehensively accounting for multiscale interactions between subgrid processes among macroscale variations ensures stability and accuracy. Based on dynamical systems theory and analysis, our approach will empower systematic analysis and understanding for optimal macroscopic simulation for forthcoming exascale computing. Read moreRead less
Gas Phase Reactivity of Charged Peptide and DNA Radicals: Fundamentals and Applications. Radicals derived from the "molecules of life", proteins and DNA, play both beneficial (e.g. enzyme catalysis) and deleterious roles (e.g. protein and DNA damage associated with disease). Two electrospray ionisation mass spectrometry approaches have been discovered to generate charged radicals of related models systems (e.g. peptides and nucleobases). The gas phase chemistry of these species is a largely unch ....Gas Phase Reactivity of Charged Peptide and DNA Radicals: Fundamentals and Applications. Radicals derived from the "molecules of life", proteins and DNA, play both beneficial (e.g. enzyme catalysis) and deleterious roles (e.g. protein and DNA damage associated with disease). Two electrospray ionisation mass spectrometry approaches have been discovered to generate charged radicals of related models systems (e.g. peptides and nucleobases). The gas phase chemistry of these species is a largely unchartered area! We will examine the fundamental chemistry (unimolecular and bimolecular reactions) of these systems and build upon some exciting preliminary results which suggest potential applications (e.g. as a proteomics tool to sequence and distinguish between leucine and isoleucine residues in peptides).Read moreRead less
Shining the light on geometry of microstructured optical fibres. A fast, powerful computer code using new mathematical models and techniques will be produced and experimentally validated, for use in development of novel microstructured optical fibres for telecommunications and other applications. This code will reduce the time-consuming and expensive experimental iteration needed for development of these fibres.
Gas Phase Studies to Catalyze a Better Understanding of Metal Reactivity. The proposed research will increase knowledge of fundamental questions related to the mechanisms of catalysis and metal ion reactivity. The insights gained will be an important addition to the knowledge base of our culture, both nationally and in the wider international context. We note that research into the behaviour and design of catalysts is a burgeoning field which reflects the great importance of this area in the int ....Gas Phase Studies to Catalyze a Better Understanding of Metal Reactivity. The proposed research will increase knowledge of fundamental questions related to the mechanisms of catalysis and metal ion reactivity. The insights gained will be an important addition to the knowledge base of our culture, both nationally and in the wider international context. We note that research into the behaviour and design of catalysts is a burgeoning field which reflects the great importance of this area in the international scientific community. Our proposal will add to fundamental knowledge and may also result in practical applications. More importantly, we will train and equip talented young people with a spectrum of skills which will make them well placed to meet the demand for highly skilled professional scientists.Read moreRead less
Controlled Supramolecular Assembly in Aqueous Molecular and Macroscopic Systems. This project uses benign and mainly bio-degradable materials to produce hydrogels which are remarkable new materials containing at least ninety-eight percent water which may be made into films. Similar films are proving to be valuable in covering wounds, particularly serious burns, and in greatly improving wound healing and tissue growth. They may also be useful in new coating and aircraft de-icing technologies. The ....Controlled Supramolecular Assembly in Aqueous Molecular and Macroscopic Systems. This project uses benign and mainly bio-degradable materials to produce hydrogels which are remarkable new materials containing at least ninety-eight percent water which may be made into films. Similar films are proving to be valuable in covering wounds, particularly serious burns, and in greatly improving wound healing and tissue growth. They may also be useful in new coating and aircraft de-icing technologies. These environmentally friendly materials are likely to find a multitude of uses as their development progresses. Young Australians involved in the project will gain experience in cutting edge science, its practical applications, and in international collaboration - a training essential to Australia's future prosperity.Read moreRead less
Anion Binding and Sensing With Self-Assembled Metallo-Supramolecular Assemblies. Anions are of particular significance in several areas relating to the day-to-day lives of Australians; for example as contaminants in waterways and nuclear waste streams, as indicators of chemical weapons, and as antagonists in biological systems. The proposed research programme will investigate a relatively unexplored approach to binding and sensing anions. This will further research in the area of supramolecular ....Anion Binding and Sensing With Self-Assembled Metallo-Supramolecular Assemblies. Anions are of particular significance in several areas relating to the day-to-day lives of Australians; for example as contaminants in waterways and nuclear waste streams, as indicators of chemical weapons, and as antagonists in biological systems. The proposed research programme will investigate a relatively unexplored approach to binding and sensing anions. This will further research in the area of supramolecular chemistry, providing additional research expertise in this rapidly progressing area of the chemical sciences. In terms of Breakthrough science the targeted assemblies will shed further light on self-assembly processes involving ligands with different domains, placing Australian research at the forefront of such investigations.Read moreRead less
X-ray snapshots of chemical transformations in open framework materials. The aim of this project is to unearth structural insights into the chemistry of coordinatively unsaturated metal complexes – reactive species lacking their full complement of binding groups – by isolating them within a carefully designed metal-organic framework and examining them via single crystal X-ray diffraction. Such intrinsically reactive species play an important role in metal-based catalysis, but their definitive st ....X-ray snapshots of chemical transformations in open framework materials. The aim of this project is to unearth structural insights into the chemistry of coordinatively unsaturated metal complexes – reactive species lacking their full complement of binding groups – by isolating them within a carefully designed metal-organic framework and examining them via single crystal X-ray diffraction. Such intrinsically reactive species play an important role in metal-based catalysis, but their definitive structural characterisation remains a significant challenge. This project aims to facilitate a detailed understanding of how these species bind and activate substrates and thus provide important first steps towards developing novel adsorbents for separations and efficient catalysts.Read moreRead less
New High Temperature Proton Conducting Polymer Electrolyte For Sustainable Energy Conversion Applications. This project will bring the following significant benefit to the Australian community and economy:i)Energy and Environmental benefit: will provide the nation with an ultimate solution to zero emission vehicles and urban pollution; ii)Global Standing: will position Australia to become a global leader in sustainable energy conversion technology through the efficient fuel cell systems developm ....New High Temperature Proton Conducting Polymer Electrolyte For Sustainable Energy Conversion Applications. This project will bring the following significant benefit to the Australian community and economy:i)Energy and Environmental benefit: will provide the nation with an ultimate solution to zero emission vehicles and urban pollution; ii)Global Standing: will position Australia to become a global leader in sustainable energy conversion technology through the efficient fuel cell systems development;iii)Intellectual Property (IP): will deliver the nation a strong intellectual property (IP) position in the frontier technology, and; iv)Training: will train 2 high quality graduates in an emerging and multidisciplinary area of research with commercial turnover of more than $1000 million in Australia.Read moreRead less