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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
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
Force Interactions in Packed and Fluidised Beds at Micro-Scale Operation. Industrial processing in the 20th century was about increasing size to gain benefit from economies of scale. This century, the focus is on micro devices like lab-on-a-chip and high speed computer processors that deliver their product directly to the consumer. There are significant obstacles facing this new technology. Mixing is reduced due to laminar flow, and a large amount of energy is needed to move the fluid through su ....Force Interactions in Packed and Fluidised Beds at Micro-Scale Operation. Industrial processing in the 20th century was about increasing size to gain benefit from economies of scale. This century, the focus is on micro devices like lab-on-a-chip and high speed computer processors that deliver their product directly to the consumer. There are significant obstacles facing this new technology. Mixing is reduced due to laminar flow, and a large amount of energy is needed to move the fluid through such small devices. Particles are often added to improve mixing and heat transfer, but their presence adds to the energy requirements. This study will help us overcome these challenges. Read moreRead less
Modelling the capillary entrapment phenomena and integrity of geological reservoirs for clean energy, water and waste management technologies. This project will improve our understanding of non-linear flow and fracture phenomena in porous media which is prerequisite for the development of new emerging technologies targeting the reduction of the greenhouse gas emission and development of effective waste and water management solutions including coal gasification, in-situ storage of natural and non ....Modelling the capillary entrapment phenomena and integrity of geological reservoirs for clean energy, water and waste management technologies. This project will improve our understanding of non-linear flow and fracture phenomena in porous media which is prerequisite for the development of new emerging technologies targeting the reduction of the greenhouse gas emission and development of effective waste and water management solutions including coal gasification, in-situ storage of natural and non-hydrocarbon gases, underground disposal of hazardous wastes and vadose zone remediation. The project will result in a dramatic improvement of the predictive tools for traditional ground water management, irrigation and petroleum recovery applications. It has the strength to place Australia in the forefront of these technologies. Read moreRead less
The development of particle-depleted regions in dense suspensions of neutrally buoyant particles. We aim to measure the spatial variation of fluid speed and particle speed, and of particle concentration, across and along a pipe into which has been introduced a mixture of said particles and fluid. This problem has significance in mechanical and chemical engineering wherever particle/fluid mixtures are flowing. The expected outcomes are recognition of a major contribution to world research, as w ....The development of particle-depleted regions in dense suspensions of neutrally buoyant particles. We aim to measure the spatial variation of fluid speed and particle speed, and of particle concentration, across and along a pipe into which has been introduced a mixture of said particles and fluid. This problem has significance in mechanical and chemical engineering wherever particle/fluid mixtures are flowing. The expected outcomes are recognition of a major contribution to world research, as well as technological applications; one that motivates us is the blood shear in the bearings of a revolutionary Australian blood pump for cardiac assist that avoids both pivots and magnetic suspension for the single moving part.Read moreRead less
Robust fluid mixing through topological chaos. The Australian chemicals and plastics industry has an annual turnover of over $20 billion and employs over 77,000 people; fluid mixing is fundamental to this industry, yet the industry is recognised as underinvesting in research and development in this essential area. Furthermore, frontier technologies such as biotechnology and the next generation of smart materials also crucially rely on fluid mixing. This project aims to evaluate a new paradigm ( ....Robust fluid mixing through topological chaos. The Australian chemicals and plastics industry has an annual turnover of over $20 billion and employs over 77,000 people; fluid mixing is fundamental to this industry, yet the industry is recognised as underinvesting in research and development in this essential area. Furthermore, frontier technologies such as biotechnology and the next generation of smart materials also crucially rely on fluid mixing. This project aims to evaluate a new paradigm (topological chaos) for the design of mixers, to provide better and more robust mixers that work from microscopic to industrial scales.Read moreRead less
Lattice Boltzmann method based simulation of complex microchannels and mixing at micro-scales. The proposed study explores fundamental aspects of microfluidics using new tools, which will enhance the country's database of knowledge. It will lead to the development of a low-cost versatile software package, an important tool for solving microfluidics problems of interest to industries and academics, and will facilitate development and optimization of future microdevices. Further, it will improve A ....Lattice Boltzmann method based simulation of complex microchannels and mixing at micro-scales. The proposed study explores fundamental aspects of microfluidics using new tools, which will enhance the country's database of knowledge. It will lead to the development of a low-cost versatile software package, an important tool for solving microfluidics problems of interest to industries and academics, and will facilitate development and optimization of future microdevices. Further, it will improve Australia's competitiveness in the areas of LBM and MEMS both of which are new techniques with promising applications in their respective areas. The project falls under the National Research Priorities areas of Breakthrough Science and Frontier Technology. The potential applications of the technology encompass several key areas.Read moreRead less
Synthetic and theoretical studies of metal complexes containing carbon-rich ligands. Previous studies in my group, in conjunction with synthetic and theoretical chemistry groups at the Université de Rennes 1, France, have delineated the properties of a series of complexes containing carbon chains linking two metal centres. Having achieved a partial understanding of the features which result in good electronic communication between the metal centres via the carbon chain, the present proposal see ....Synthetic and theoretical studies of metal complexes containing carbon-rich ligands. Previous studies in my group, in conjunction with synthetic and theoretical chemistry groups at the Université de Rennes 1, France, have delineated the properties of a series of complexes containing carbon chains linking two metal centres. Having achieved a partial understanding of the features which result in good electronic communication between the metal centres via the carbon chain, the present proposal seeks to extend this collaboration to further studies which will generate related compounds in which actual eletron exchange can occur, i.e. leading to oxidation/reduction, by using compounds in which two or more different metal centres are present. This may lead to development of nano devices, e.g. molecular-scale switches. If one of the centres is activated by light, a photo-active sensor may result.Read moreRead less
Phase transitions in ultra-thin epitaxial polar oxide films. In this project we will utilize sophisticated thin film fabrication and characterization techniques( such as in-situ x-ray diffraction) and the most advanced computational materials science tools. Therefore this project will provide postgraduates and young researchers to cutting edge research, boosting the enormous potential of Australia in basic materials science. It brings together early career researchers with complimentary expert ....Phase transitions in ultra-thin epitaxial polar oxide films. In this project we will utilize sophisticated thin film fabrication and characterization techniques( such as in-situ x-ray diffraction) and the most advanced computational materials science tools. Therefore this project will provide postgraduates and young researchers to cutting edge research, boosting the enormous potential of Australia in basic materials science. It brings together early career researchers with complimentary expertise areas to interact with each other. It emphasizes cross-disciplinary research and exchange of research ideas across three continents; thus providing the ideal training ground for young researchers who are expected to make a major contribution to both, fundamental and applied research in the future.Read moreRead less