First Principles Design of Second-Generation Protein Stains. Proteomics is an emerging technology which has the potential to revolutionize modern biology and medicine. Extremely sensitive protein stains are a key proteomics technology, and in conjunction with gel electrophoresis, they facilitate the rapid and quantitative detection of all polypeptides in a cell. However, the tools of proteomics must rapidly advance (cheaper, greater sensitivity, more reliable, safer to handle) before the techn ....First Principles Design of Second-Generation Protein Stains. Proteomics is an emerging technology which has the potential to revolutionize modern biology and medicine. Extremely sensitive protein stains are a key proteomics technology, and in conjunction with gel electrophoresis, they facilitate the rapid and quantitative detection of all polypeptides in a cell. However, the tools of proteomics must rapidly advance (cheaper, greater sensitivity, more reliable, safer to handle) before the technology can mature to the stage where its full potential is realized. We will enable the evolution of proteomics by devising second generation fluorescent protein stains, using the environmentally-friendly natural product, epicocconone, as our design platform.Read moreRead less
Persistent Triplet Carbenes. Viable or Not? Triplet carbenes have significant potential real world applications, such as in modern electronics. However, they are highly reactive (lifetimes typically < 1 day), and this has stymied their development. Can I design so called persistent triplet-carbenes, which have significant lifetimes? I will try to using computer chemistry. In doing so, I will provide synthetic chemists with 'high-value' targets for preparation, hence saving tax dollars and minimi ....Persistent Triplet Carbenes. Viable or Not? Triplet carbenes have significant potential real world applications, such as in modern electronics. However, they are highly reactive (lifetimes typically < 1 day), and this has stymied their development. Can I design so called persistent triplet-carbenes, which have significant lifetimes? I will try to using computer chemistry. In doing so, I will provide synthetic chemists with 'high-value' targets for preparation, hence saving tax dollars and minimizing creation of environmentally damaging waste. Read moreRead less
Gravity Current Driven Smoke Dispersion In a Stratified Ambient. Smoke from bushfires transported by gravity currents, and known to occur nationwide, caused the shutdown of businesses, education and events in Canberra in 2019. Recent scientific investigations have shown that the speed of propagation and concentration of smoke in these three-dimensional gravity currents have a long term ‘memory’ of their initial configuration. In this project, high-fidelity computational and experimental techniq ....Gravity Current Driven Smoke Dispersion In a Stratified Ambient. Smoke from bushfires transported by gravity currents, and known to occur nationwide, caused the shutdown of businesses, education and events in Canberra in 2019. Recent scientific investigations have shown that the speed of propagation and concentration of smoke in these three-dimensional gravity currents have a long term ‘memory’ of their initial configuration. In this project, high-fidelity computational and experimental techniques will be used to elucidate the fundamental mechanisms of gravity current entrainment and propagation. This knowledge will set a strong foundation to improve operational forecasts of smoke transport that will allow government agencies to better respond to the negative impact of these complicated flows.Read moreRead less
On the mechanism of boiling instability in microchannels. This project will enable designers to create highly efficient miniaturised devices based on the boiling of fluids such as water or organics. These devices include micro-power generation systems, coolers for computer chips and solar collectors, and micro-chemical process systems. Such devices provide environmental, safety and economic benefits.
The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of ....The First Chemically Accurate Tools in Theoretical Materials Research. Non-metallic materials are widely used in catalytic, separation and sensing applications. This project will create a new, accurate, general and systematic approach to the computational study of non-metallic materials and will provide an enormous step forward in our ability to design these materials for specific applications. With ever increasing demand, growing world population and shrinking natural resources, the benefits of such rational materials design impact on the development of new, safer, more efficient, reusable materials in chemical, engineering, electronic and biological applications. Read moreRead less
Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies ....Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies that build on recent breakthrough research in the field of ab initio computational chemistry. The new methods should be capable of energetic predictions of unprecedented accuracy for relatively large systems across the Periodic Table and will be used for the development of better density functional theory procedures.Read moreRead less
Robust Reformulation Methods. Many decision problems in engineering, business and economics are modeled as nonlinear continuous optimization problems. Often these are made difficult by the existence of constraints. In this project, we reformulate such problems as constrained nonsmooth equations, rather than optimization problems, and develop generalized Newton and quasi-Newton methods for solving them. The expected outcomes of this project include a systematic theory of reformulation methods, ....Robust Reformulation Methods. Many decision problems in engineering, business and economics are modeled as nonlinear continuous optimization problems. Often these are made difficult by the existence of constraints. In this project, we reformulate such problems as constrained nonsmooth equations, rather than optimization problems, and develop generalized Newton and quasi-Newton methods for solving them. The expected outcomes of this project include a systematic theory of reformulation methods, and robust and efficient algorithms for solving some important nonlinear continuous optimization problems. There is high potential for applications in engineering, business and finance.Read moreRead less
Quadratic Support Function Technique to Solving Hard Global Nonconvex Optimization Problems. Optimization techniques are becoming increasingly beneficial to modern Australian society in areas such as manufacturing and commerce by improving technical and management decisions. The proposed research is expected to produce enhanced optimization techniques that can be applied to solve a wider range of important problems too complex to be currently solved. The proposed research also represents an inte ....Quadratic Support Function Technique to Solving Hard Global Nonconvex Optimization Problems. Optimization techniques are becoming increasingly beneficial to modern Australian society in areas such as manufacturing and commerce by improving technical and management decisions. The proposed research is expected to produce enhanced optimization techniques that can be applied to solve a wider range of important problems too complex to be currently solved. The proposed research also represents an international collaboration which will improve Australia's ability to participate effectively in international research and innovation and to produce globally competitive mathematical technologiesRead moreRead less
Continuous Optimization with Linear Matrix Inequality Constraints. The proposed research is expected to lead to new insights and new joint collaborative work for both Autralian and Korean partners. Joining forces of the two teams will ensure that a full range of techniques can be utilized to provide rapid successful research outcomes. The proposed collaboration will give better opportunity to increase the visibility of the work from Korea in Australia, and vice versa. One of the key national be ....Continuous Optimization with Linear Matrix Inequality Constraints. The proposed research is expected to lead to new insights and new joint collaborative work for both Autralian and Korean partners. Joining forces of the two teams will ensure that a full range of techniques can be utilized to provide rapid successful research outcomes. The proposed collaboration will give better opportunity to increase the visibility of the work from Korea in Australia, and vice versa. One of the key national benefits is that the proposed research collaboration will provide extremly fertile ground for training postdoctoral researchers and graduate students in one of the most applicable areas of mathematics.Read moreRead less
Necessary and sufficient conditions for global minimum in multi-extremal global continuous optimization. A basic understanding of the mechanisms for finding local "best" (optimal) solutions has been
achieved through optimization techniques. However, solving global optimization problems, where we may have many local optimal solutions which are not the "absolutely best" (global), is vital for many applications in industry & science, and is intrinsically difficult. The lack of verifiable condition ....Necessary and sufficient conditions for global minimum in multi-extremal global continuous optimization. A basic understanding of the mechanisms for finding local "best" (optimal) solutions has been
achieved through optimization techniques. However, solving global optimization problems, where we may have many local optimal solutions which are not the "absolutely best" (global), is vital for many applications in industry & science, and is intrinsically difficult. The lack of verifiable conditions for a global optimum is a serious limitation. This project will develop verifiable such global optimality conditions for many classes of these problems. A new methodology, functional abstract convexity, developed by CIs and has shown promising results, will be extended and applied for solving these problems.Read moreRead less