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
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
New Horizons in Quinonedimethide Chemistry. Quinonedimethides (QDMs) are organic molecules with a notorious reputation for instability, hence they are poorly understood and an underexploited resource. This project will unite the ideally suited computational and experimental skills of the CIs to perform the first thorough investigation into fundamental QDM chemistry. It aims to map structure-reactivity in QDMs, investigate their ability to rapidly generate complex structures, and demonstrate thei ....New Horizons in Quinonedimethide Chemistry. Quinonedimethides (QDMs) are organic molecules with a notorious reputation for instability, hence they are poorly understood and an underexploited resource. This project will unite the ideally suited computational and experimental skills of the CIs to perform the first thorough investigation into fundamental QDM chemistry. It aims to map structure-reactivity in QDMs, investigate their ability to rapidly generate complex structures, and demonstrate their potential in spintronics and other applications. Anticipated outcomes include powerful and general new synthetic concepts, methods, strategies and tactics. This should provide significant benefits, such as better ways to manufacture important medicines and other materials.Read moreRead less
Metal-organic Framework (MOF) Superstructure Catalysts. The development of new catalyst technology is crucial to uncovering energy-efficient strategies for valorising chemicals. Although the designable pore networks of Metal-organic Frameworks (MOFs) provide a highly favourable environment for heterogeneous catalysis, most stable MOF materials are microporous - possessing pores less than 2 nm - which hinders mass transport. This research will develop novel, hierarchically porous MOF superstruct ....Metal-organic Framework (MOF) Superstructure Catalysts. The development of new catalyst technology is crucial to uncovering energy-efficient strategies for valorising chemicals. Although the designable pore networks of Metal-organic Frameworks (MOFs) provide a highly favourable environment for heterogeneous catalysis, most stable MOF materials are microporous - possessing pores less than 2 nm - which hinders mass transport. This research will develop novel, hierarchically porous MOF superstructures that will overcome these limitations and serve as platform materials for the development of new catalysts. This research will address future challenges in industrial catalysis and realise an important step towards the commercial application of MOF catalysis for valoriation of chemical feedstocks. Read moreRead less
Advancing the Chemistry of Metal-organic Frameworks for Biotechnology. This research will advance the fundamental chemical science required for the emerging field of Metal-organic Framework (MOF) biocomposites. A significant challenge to the commercial use of enzymes (biocatalysis), proteins (protein-based therapeutics) and virus-based vaccines is their instability to elevated temperatures and/or non-biological media. MOFs can encapsulate and protect biomolecules, thereby overcoming this limitat ....Advancing the Chemistry of Metal-organic Frameworks for Biotechnology. This research will advance the fundamental chemical science required for the emerging field of Metal-organic Framework (MOF) biocomposites. A significant challenge to the commercial use of enzymes (biocatalysis), proteins (protein-based therapeutics) and virus-based vaccines is their instability to elevated temperatures and/or non-biological media. MOFs can encapsulate and protect biomolecules, thereby overcoming this limitation. This project will develop fundamental parameters that govern the formation, stability and activity of these biocomposites, expanding the scope of MOF materials available for bioprotection, and enable new developments in the areas of industrial biocatalysis and protein/virus-based therapeutics.Read moreRead less
Deciphering ion specificity in complex electrolytes . This project aims to understand how ions influence the behaviour and properties of complex electrolytes (solutions containing either multiple ions, solvent mixtures, high electrolyte concentrations or a variety of interfaces, solutes or polymers). Complex electrolytes are ubiquitous in colloidal and particle technologies and underpin industrial and natural processes. Our team will combine experiment, simulation and theory to deliver a univers ....Deciphering ion specificity in complex electrolytes . This project aims to understand how ions influence the behaviour and properties of complex electrolytes (solutions containing either multiple ions, solvent mixtures, high electrolyte concentrations or a variety of interfaces, solutes or polymers). Complex electrolytes are ubiquitous in colloidal and particle technologies and underpin industrial and natural processes. Our team will combine experiment, simulation and theory to deliver a universal framework for understanding and predicting specific ion effects in complex electrolytes. The project outcomes are expected to deliver new understanding for researchers, robust rules of thumb for technologists and a public resource for data-driven solutions in applications utilising salt solutions. Read moreRead less
Unravelling the dominant drivers of ion specificity. This project aims to understand what governs the sensitivity of many technological and biological processes to the precise nature of the salt present in solution. The term ‘ion-specific’ encompasses all the circumstances in which the influence of a salt in solution depends on the precise chemical nature of the salt, not just the electrical charge on the ions that form the salt. As such, ion-specific effects abound and have important consequenc ....Unravelling the dominant drivers of ion specificity. This project aims to understand what governs the sensitivity of many technological and biological processes to the precise nature of the salt present in solution. The term ‘ion-specific’ encompasses all the circumstances in which the influence of a salt in solution depends on the precise chemical nature of the salt, not just the electrical charge on the ions that form the salt. As such, ion-specific effects abound and have important consequences in most situations involving solutions, including cellular functions and battery technology. This project will enable us to understand and control the influence of specific ions, building on our recently described fundamental ion-specific series with colloid science experiments and quantum simulations. This project should overcome current challenges in predicting ion-specific effects leading to progress in a wide variety of applications of colloid and interface science, from sensor interfaces to self-assembly.Read moreRead less
A new molecular platform for catalytic synthesis of heterocycles. This project aims to address the lack of efficient methods to prepare cyclic molecules of biological relevance by utilising novel molecular platforms developed in our laboratories. This project expects to generate new cyclic molecules using these innovative molecular platforms by employing catalysts to reduce raw material and energy cost. The expected outcomes of this project include enhanced chemical technology to prepare cyclic ....A new molecular platform for catalytic synthesis of heterocycles. This project aims to address the lack of efficient methods to prepare cyclic molecules of biological relevance by utilising novel molecular platforms developed in our laboratories. This project expects to generate new cyclic molecules using these innovative molecular platforms by employing catalysts to reduce raw material and energy cost. The expected outcomes of this project include enhanced chemical technology to prepare cyclic molecules of pharmaceutical importance and the training of highly skilled PhD students. This should provide significant benefits, such as increased capacity for the development of new pharmaceuticals and advanced materials.Read moreRead less
New Discoveries in Organic Synthesis Inspired by the Efficiency of Nature. Nature can assemble complex organic molecules from simple starting materials with apparent ease, but the laboratory synthesis of these natural products is very difficult. This project aims to mimic the way in which Nature constructs organic compounds and thus develop more efficient, greener synthetic processes in which there is a rapid build up of molecular complexity via “biomimetic” reactions. We will integrate this app ....New Discoveries in Organic Synthesis Inspired by the Efficiency of Nature. Nature can assemble complex organic molecules from simple starting materials with apparent ease, but the laboratory synthesis of these natural products is very difficult. This project aims to mimic the way in which Nature constructs organic compounds and thus develop more efficient, greener synthetic processes in which there is a rapid build up of molecular complexity via “biomimetic” reactions. We will integrate this approach with modern methods of catalysis, including electrochemistry, photochemistry and biocatalysis. As a result, this work will expand the chemical space available to synthetic chemists working in the pharmaceutical industry. A further benefit is the training of the next generation of Australian synthetic chemists. Read moreRead less
Mycobacterial Cholesterol Degradation: A Unique Metabolic Weakness? This project aims to understand the use of the steroid cholesterol as a source of essential metabolic building blocks by bacteria. Cholesterol utilisation is a key feature of many bacterial pathogens which have evolved to survive in niche environments. By understanding the initial step in cholesterol degradation and the bioinorganic and bioorganic chemistry of the metalloenzymes that catalyse it, this work aims to develop strate ....Mycobacterial Cholesterol Degradation: A Unique Metabolic Weakness? This project aims to understand the use of the steroid cholesterol as a source of essential metabolic building blocks by bacteria. Cholesterol utilisation is a key feature of many bacterial pathogens which have evolved to survive in niche environments. By understanding the initial step in cholesterol degradation and the bioinorganic and bioorganic chemistry of the metalloenzymes that catalyse it, this work aims to develop strategies to block this activity. This will turn a key strength of these bacteria into a potent weakness and will generate the proof of principle and knowledge required for the future development of effective strategies to combat pathogenic bacteria.Read moreRead less