Industrial Transformation Training Centres - Grant ID: IC220100030
Funder
Australian Research Council
Funding Amount
$4,978,958.00
Summary
ARC Training Centre for Next-Gen Architectural Manufacturing. The Centre will generate specialised workforce capacity within Australia’s architectural sector. Leveraging advanced architectural computing discoveries will connect architectural design with the opportunities afforded by advanced manufacturing systems. The Centre will triangulate world-leading researchers, visionary partners, and talented graduates, integrating research into practice through digital business strategies, augmented int ....ARC Training Centre for Next-Gen Architectural Manufacturing. The Centre will generate specialised workforce capacity within Australia’s architectural sector. Leveraging advanced architectural computing discoveries will connect architectural design with the opportunities afforded by advanced manufacturing systems. The Centre will triangulate world-leading researchers, visionary partners, and talented graduates, integrating research into practice through digital business strategies, augmented intelligence, and computing domains of expertise. The Centre’s program of industry-embedded PhD’s, national/international placements, short courses, and post-doctoral projects will co-develop the change agents needed to transform the architectural profession to meet our nation’s immediate strategic needs.Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE190100876
Funder
Australian Research Council
Funding Amount
$390,000.00
Summary
Unifying chemical concepts for advanced molecular electronics applications. This project aims to build a physical-organic chemistry framework of transferable molecular descriptors for a relatively new but a rapidly developing area of unimolecular electronics (UE) using advanced computational chemistry tools. Established structure-property relationships will drive the cutting-edge applications of UE in sensing and catalysis and significantly expand our understanding of charge transport involving ....Unifying chemical concepts for advanced molecular electronics applications. This project aims to build a physical-organic chemistry framework of transferable molecular descriptors for a relatively new but a rapidly developing area of unimolecular electronics (UE) using advanced computational chemistry tools. Established structure-property relationships will drive the cutting-edge applications of UE in sensing and catalysis and significantly expand our understanding of charge transport involving free radicals and non-covalent assemblies. Expected outcomes of this project include new design guidelines and candidate molecular architectures for such practical applications as organocatalysis inside molecular junctions, molecular spintronics and molecular sensors for reactive oxygen species and nitroaromatic pollutants.Read moreRead less
TOWARDS A COMPLETE DESCRIPTION OF HOW ENZYMES WORK: development of simulation methods and protocols, blind test predictions, and experimental validation. Enzymes catalyze quite fantastic chemistry under mild physiological conditions. Many special chemical concepts (such as "transition-state stabilization" and "entropy-enthalpy compensation") proposed to explain these powers are unnecessary. Uniquely for a catalyst, these powers are integral to the structure, properties and dynamics of the protei ....TOWARDS A COMPLETE DESCRIPTION OF HOW ENZYMES WORK: development of simulation methods and protocols, blind test predictions, and experimental validation. Enzymes catalyze quite fantastic chemistry under mild physiological conditions. Many special chemical concepts (such as "transition-state stabilization" and "entropy-enthalpy compensation") proposed to explain these powers are unnecessary. Uniquely for a catalyst, these powers are integral to the structure, properties and dynamics of the protein, as constrained and selected by evolution. The question is how do they work? Answering this requires energetic and thermodynamic analysis beyond current experimental techniques, but accessible by computer simulation. We aim to develop a robust toolkit of simulation methods and protocols, blind test them by predicting the mechanism of a new enzyme, with followup experimental validation.
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Importance of conformational and electrostatic contributions in simulations of enzyme reaction mechanisms. The research will contribute to the development of biomolecular simulation in Australia by demonstrating its potential to complement experiment, and also promote the effective use of APAC (Australian national supercomputer facilities) resources by providing advanced programs and computational protocols for other researchers. It will assist the diffusion of computational biology technology i ....Importance of conformational and electrostatic contributions in simulations of enzyme reaction mechanisms. The research will contribute to the development of biomolecular simulation in Australia by demonstrating its potential to complement experiment, and also promote the effective use of APAC (Australian national supercomputer facilities) resources by providing advanced programs and computational protocols for other researchers. It will assist the diffusion of computational biology technology into industrial applications such as rational drug design and protein engineering, as, for example, in our associated Linkage project grant, and provide novel insights into protein engineering and other sorts of design, which transcend concepts currently used in biomimetic chemistry.Read moreRead less
Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequilibrium molecular dynamics simulation. Lithium ion batteries are widely used in computers, cars and more recently in aircraft. However they may exhibit thermal runaway leading to fire. Recently these problems have grounded the fleet of Boeing 787 aircraft, worldwide. Understanding superionic conduction is of thus of considerable technological importance. The project will focus on understa ....Understanding dissipation, thermal conduction and diffusion in superionic conductors using ab initio nonequilibrium molecular dynamics simulation. Lithium ion batteries are widely used in computers, cars and more recently in aircraft. However they may exhibit thermal runaway leading to fire. Recently these problems have grounded the fleet of Boeing 787 aircraft, worldwide. Understanding superionic conduction is of thus of considerable technological importance. The project will focus on understanding mass and heat flow in superionic conductors using a new molecular simulation technique that the team has recently developed. This technique combines nonequilibrium statistical mechanics and ab initio molecular dynamics simulation. The project will learn how heat is generated and conducted through these materials and how temperature influences these processes, and how heat and mass flow couple together.Read moreRead less
Genome evolution & adaptation of the multinuclear wheat stripe rust fungus. Animals and plants package their genomes into a single nucleus within each cell. In contrast, millions of fungal species accommodate multiple nuclei containing individual haploid genomes. It is currently unknown what the evolutionary implications are for this unusual genome division into multiple nuclei. Here we explore the evolutionary consequences of genome division into multiple nuclei for the first time by applying c ....Genome evolution & adaptation of the multinuclear wheat stripe rust fungus. Animals and plants package their genomes into a single nucleus within each cell. In contrast, millions of fungal species accommodate multiple nuclei containing individual haploid genomes. It is currently unknown what the evolutionary implications are for this unusual genome division into multiple nuclei. Here we explore the evolutionary consequences of genome division into multiple nuclei for the first time by applying cutting edge genome biology tools and algorithms. The economically significant study system is the devastating wheat stripe rust fungus. This pathogen costs Australian farmers over $100 million a year. New understanding is expected to lead to better disease management, reduced fungicide applications, and increased yields.Read moreRead less
Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of new metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of industrial and synthetic importance. These outcomes will have a significant impact on the development of both novel transition metal systems for synthetic chemistry and new industrial procedures for the activation and cleavage of multiply-bonded molecules su ....Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of new metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of industrial and synthetic importance. These outcomes will have a significant impact on the development of both novel transition metal systems for synthetic chemistry and new industrial procedures for the activation and cleavage of multiply-bonded molecules such as molecular nitrogen and carbon dioxide. They will lead to new consumer products, better methods of production, and potential downstream applications such as nitric oxide/nitrogen dioxide converters and carbon dioxide emission controls.Read moreRead less
Activation and Scission of Small Molecules using Three-Coordinate Metal Complexes. Chemists have long admired the ease with which such fundamental molecules as nitrogen, oxygen and carbon dioxide are processed in biological systems under mild conditions in contrast to existing industrial processes such as nitrogen 'fixation' which require drastic temperatures and pressures. Our project addresses this inbalance by using powerful computational methods to design highly-tuned chemical systems based ....Activation and Scission of Small Molecules using Three-Coordinate Metal Complexes. Chemists have long admired the ease with which such fundamental molecules as nitrogen, oxygen and carbon dioxide are processed in biological systems under mild conditions in contrast to existing industrial processes such as nitrogen 'fixation' which require drastic temperatures and pressures. Our project addresses this inbalance by using powerful computational methods to design highly-tuned chemical systems based on three-coordinate metal complexes which are specific for the activation and scission of important small molecules possessing multiple bonds.Read moreRead less
Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of chemical importance. This will have a significant impact on industry by providing cheaper and safer alternatives to currently expensive and hazardous processes for producing nitrogen and phosphorus containing compounds esential to the chemical and agricultural i ....Metal Complexes for Activation and Scission of Small, Multiply-Bonded Molecules. The immediate outcome of this work is a series of metal complexes capable of selectively cleaving the strong bonds present in a number of small molecules of chemical importance. This will have a significant impact on industry by providing cheaper and safer alternatives to currently expensive and hazardous processes for producing nitrogen and phosphorus containing compounds esential to the chemical and agricultural industries. It will also greatly benefit the chemical community by providing novel routes to constructing metal complexes with unusual and exotic ligands. These outcomes will lead to new consumer products and potential downstream applications such as nitric oxide/nitrogen dioxide converters and carbon dioxide emission controls.Read moreRead less
Determining the social value of extreme, mixed-use urban developments. Using an Adelaide case study, UCity, this project will investigate the social benefit of building mixed-use vertical communities in the Australian urban context. Using an innovative Social Value Framework, the project will establish and demonstrate the multi-dimensional impacts of such developments in practice. The project utilises citizen science for real time auditing of the built environment by residents and users; smart t ....Determining the social value of extreme, mixed-use urban developments. Using an Adelaide case study, UCity, this project will investigate the social benefit of building mixed-use vertical communities in the Australian urban context. Using an innovative Social Value Framework, the project will establish and demonstrate the multi-dimensional impacts of such developments in practice. The project utilises citizen science for real time auditing of the built environment by residents and users; smart technologies for environmental and behavioural monitoring; and data analytics and design automation for spatial analysis of building use. The results will inform new models of sustainable high-rise, mixed-use buildings; providing evidence for a Social Value Framework to become a core consideration in Australian industry.Read moreRead less