A multi-scale approach for modelling coupled transport in heterogeneous and anisotropic porous media. Mathematical Sciences foster interdisciplinary collaboration and underpin fundamental understanding of significant national/international research priorities in science and technology. This world-class team will advance knowledge in modelling complex systems ensuring the competitiveness of Australian research in this important field. A key outcome is a multi-scale computational strategy that can ....A multi-scale approach for modelling coupled transport in heterogeneous and anisotropic porous media. Mathematical Sciences foster interdisciplinary collaboration and underpin fundamental understanding of significant national/international research priorities in science and technology. This world-class team will advance knowledge in modelling complex systems ensuring the competitiveness of Australian research in this important field. A key outcome is a multi-scale computational strategy that can be used by engineers in Australia and France to simulate transport phenomena in porous media, which have significant environmental impact. The research will lead to publications in scientific journals and communications at national/international conferences. Research training of postdocs and PhD students is another excellent outcome of the project.Read moreRead less
Novel framework for optimising battery-cooling microchannel heat exchangers. Thermal overheating can affect the capacity, safety and life expectancy of batteries for renewable energy storage and electric vehicles. Microscale heat exchangers are a potential high-efficiency, low-bulk solution. This project aims to develop a novel computational methodology to optimise the design of those heat exchangers in which viscoelastic fluids are used to control flow instabilities and enhance heat transfer at ....Novel framework for optimising battery-cooling microchannel heat exchangers. Thermal overheating can affect the capacity, safety and life expectancy of batteries for renewable energy storage and electric vehicles. Microscale heat exchangers are a potential high-efficiency, low-bulk solution. This project aims to develop a novel computational methodology to optimise the design of those heat exchangers in which viscoelastic fluids are used to control flow instabilities and enhance heat transfer at the microscale. A new microscopic fluid physics model will provide data for an innovative neural network framework to optimise the working fluid conditions and microscale design, which could contribute to increased adoption of renewable energy technologies that are supported by microscale heat exchangers.Read moreRead less
Multiscale stochastic modelling of genetic regulatory mechanisms. The completion of the human genome marked the culmination of one hundred years of reductionist science in cell biology. Although further bioinformatics analysis will continue, the focus is shifting towards synthesis and understanding how the regulatory genetic components dynamically interact to form functional phenotypes. The key to this is the understanding of the roles of stochasticity in cellular processes. This project will ex ....Multiscale stochastic modelling of genetic regulatory mechanisms. The completion of the human genome marked the culmination of one hundred years of reductionist science in cell biology. Although further bioinformatics analysis will continue, the focus is shifting towards synthesis and understanding how the regulatory genetic components dynamically interact to form functional phenotypes. The key to this is the understanding of the roles of stochasticity in cellular processes. This project will explore these roles and will develop an integrated complex systems modelling, simulation and visualisation framework for exploring and validating genetic regulatory models in general. This will be used on an exemplar application for understanding the induction process in lambda phage.Read moreRead less
Qualitative and quantitative modelling of hydraulic fracturing of brittle materials. Few technologies have caused more concern in the general population than the so called hydraulic fracturing technique, applied to enhance the hydraulic conductivity of resource-bearing rocks by injecting high pressure fluids. The concern revolves around uncertainty with leakage of used chemicals to overlying aquifers, unwanted seismic events and surface subsidence. This research, combining experimental and compu ....Qualitative and quantitative modelling of hydraulic fracturing of brittle materials. Few technologies have caused more concern in the general population than the so called hydraulic fracturing technique, applied to enhance the hydraulic conductivity of resource-bearing rocks by injecting high pressure fluids. The concern revolves around uncertainty with leakage of used chemicals to overlying aquifers, unwanted seismic events and surface subsidence. This research, combining experimental and computational investigations, aims to establish fundamental understanding of key processes controlling fracture formation in brittle materials (coal seams and porous rocks) under the action of hydraulic fracturing. The research outcomes will help to assess and minimise the risks associated with the hydraulic fracturing technology. Read moreRead less
Force Fields for Structure Refinement and Computational Drug Design. The ability to model molecular systems at an atomic level, as used in protein structure refinement or computational drug design, is critically dependent on the accuracy with which inter-atomic interactions are represented. Highly optimised and well-validated interaction parameters are available for common biomolecules, such as amino acids, sugars and lipids, but not for co-factors, substrates and potential drug molecules, or ot ....Force Fields for Structure Refinement and Computational Drug Design. The ability to model molecular systems at an atomic level, as used in protein structure refinement or computational drug design, is critically dependent on the accuracy with which inter-atomic interactions are represented. Highly optimised and well-validated interaction parameters are available for common biomolecules, such as amino acids, sugars and lipids, but not for co-factors, substrates and potential drug molecules, or other molecules of interest such as polymers and dendrimers. The aim of this project is to develop and validate geometric and interaction parameters (force fields) for complex organic molecules and use these to facilitate bio-molecular structure refinement and computational drug design.Read moreRead less
Improving empirical force fields: a big-data approach. This project aims to improve the ability to represent the thermodynamic properties of molecules of biological, pharmaceutical or materials interest by developing force fields capable of describing a diverse range of molecules both consistently and with high fidelity. The project aims to exploit a rapidly expanding, in-house database of parameterized molecular structures to develop highly optimised, well-validated parameters that are both con ....Improving empirical force fields: a big-data approach. This project aims to improve the ability to represent the thermodynamic properties of molecules of biological, pharmaceutical or materials interest by developing force fields capable of describing a diverse range of molecules both consistently and with high fidelity. The project aims to exploit a rapidly expanding, in-house database of parameterized molecular structures to develop highly optimised, well-validated parameters that are both consistent and transferable, enabling molecules of any size or complexity to be parameterised with a fidelity currently only possible for simple organics. This will provide significant benefits, such as helping to improve the accuracy and reliability of ligand: protein complexes determined experimentally, a limiting factor in computational drug design.Read moreRead less
Exploring electronic functionality in low-dimensional carbon and boron-nitride nanomaterials via advanced theoretical modelling. This project will spawn innovative carbon/boron nitride materials for next-generation electronics devices by devising new strategies to manipulate and control electronic structure as well as charge/spin transport properties. Outcomes will include technological breakthroughs leading to truly smaller, faster and smarter electronics materials.
Sustainable Electrocatalytic Synthesis of Urea. Urea is a critical chemical for agriculture, the chemical industry and pollution control, yet current production methods are unsustainable. This project aims to design high-efficiency catalysts for electrochemical urea synthesis from theoretical studies. This project expects to generate new knowledge of chemistry and catalysis from new reaction mechanisms and materials. Expected outcomes include optimum catalysts with high conversion efficiency and ....Sustainable Electrocatalytic Synthesis of Urea. Urea is a critical chemical for agriculture, the chemical industry and pollution control, yet current production methods are unsustainable. This project aims to design high-efficiency catalysts for electrochemical urea synthesis from theoretical studies. This project expects to generate new knowledge of chemistry and catalysis from new reaction mechanisms and materials. Expected outcomes include optimum catalysts with high conversion efficiency and reactant selectivity. The novel catalysts have the potential to deliver improved catalytic performance and controllable reaction reactants. This could deliver significant benefits to the crop production increase, cost reduction of chemical industry, and environmental pollution reduction.Read moreRead less
Non-precious fuel cell cathode catalysts from carbon-based nanohybrids: a computational to experimental quest. This joint computational-experimental project will address significant problems including high cost, limited availability and poor performance in traditional platinum-based fuel cell technology. The outcomes are expected to help address global energy problems through the development of inexpensive fuel cell catalysts based on carbon nanohybrids.
Two-dimensional graphitic carbon nitride heterostructures for solar hydrogen production. This project aims to develop a low cost and efficient photo-catalyst for splitting water into clean hydrogen fuel. Two-dimensional (2D) van der Waals hetero-structures (stacked 2D crystals) can modulate optical absorption, charge separation and hydrogen evolution activity better than a single 2D material and thus produce hydrogen more efficiently. The approach will build on recent success in controlling elec ....Two-dimensional graphitic carbon nitride heterostructures for solar hydrogen production. This project aims to develop a low cost and efficient photo-catalyst for splitting water into clean hydrogen fuel. Two-dimensional (2D) van der Waals hetero-structures (stacked 2D crystals) can modulate optical absorption, charge separation and hydrogen evolution activity better than a single 2D material and thus produce hydrogen more efficiently. The approach will build on recent success in controlling electron coupling at the hetero-interface. The materials and knowledge achieved from this project will advance the development of renewable energy technology, providing solutions to the global energy and environmental issues.Read moreRead less