Modelling of Adsorption Dynamics in Microporous Adsorbents Using Fractional Order Diffusion Equations. This project investigates the use of fractional order diffusion equations in modelling adsorption dynamics in microporous carbons. The long tail behaviour of adsorption processes cannot be readily explained by the classical second order Fickian model, and makes adsorption a candidate for the use of fractional order diffusion equations that have the potential to model such features. In the pre ....Modelling of Adsorption Dynamics in Microporous Adsorbents Using Fractional Order Diffusion Equations. This project investigates the use of fractional order diffusion equations in modelling adsorption dynamics in microporous carbons. The long tail behaviour of adsorption processes cannot be readily explained by the classical second order Fickian model, and makes adsorption a candidate for the use of fractional order diffusion equations that have the potential to model such features. In the present project we shall develop suitable numerical techniques for solving the fractional order diffusion model, and apply these to the interpretation of experimental kinetic data. The outcome will be an improved model of adsorption dynamics considering the fractal nature of the solid.Read moreRead less
Development and implementation of efficient new models for electron correlation. The two new approaches will allow researchers in the chemical, pharmaceutical and materials sciences to predict the physical and chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in the design of advanced materials in the medical and agricultural contexts.
Programming Paradigms, Tools and Algorithms for the Spectral Solution of the Electronic Schroedinger Equation on Non-Uniform Memory Parallel Processors. We propose to develop software tools and methods that are appropriate for current and future generations of large scale shared memory computer systems. Our purpose is to enable a more productive utilization of these architectures for scientific computation. We will focus on algorithms for solving differential equations appropriate to quantum che ....Programming Paradigms, Tools and Algorithms for the Spectral Solution of the Electronic Schroedinger Equation on Non-Uniform Memory Parallel Processors. We propose to develop software tools and methods that are appropriate for current and future generations of large scale shared memory computer systems. Our purpose is to enable a more productive utilization of these architectures for scientific computation. We will focus on algorithms for solving differential equations appropriate to quantum chemistry. In particular an exciting new class of methods whose computational cost scales linearly with system size. Our goal is to develop scalable parallel implementations of these methods. If realized this will revolutionize computation, enabling first principles calculations on truly nanoscale systems, such as enzymes and molecular electronic devices.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0347582
Funder
Australian Research Council
Funding Amount
$500,000.00
Summary
South Australian Supercomputing Facility. This grant will fund the construction and installation of a state-of-the-art, heterogeneous supercomputing facility to be named the "South Australian Supercomputing Facility". The facility will be available to all of the State's academic and industrial researchers with advanced high-performance computing needs in a transparent and equitable way. Areas of research excellence to be supported by the facility include but are not limited to: research in comp ....South Australian Supercomputing Facility. This grant will fund the construction and installation of a state-of-the-art, heterogeneous supercomputing facility to be named the "South Australian Supercomputing Facility". The facility will be available to all of the State's academic and industrial researchers with advanced high-performance computing needs in a transparent and equitable way. Areas of research excellence to be supported by the facility include but are not limited to: research in computational physics, computational chemistry, geophysics, computational fluid dynamics, oil and water resource modelling, plant science, bio-informatics, space-environment research, and high-performance, parallel, and grid-based computing.Read moreRead less
Simulation of ligand binding-induced conformational changes in biological systems. This project is focused on the development of a methodology that will allow using molecular dynamics simulations to study fundamental biochemical reactions. The benefits to the Australian community are two fold: i) the software developed will be made available to the whole scientific community through peer-reviewed publication. Australian researchers will have the possibility to exploit the software in advance thr ....Simulation of ligand binding-induced conformational changes in biological systems. This project is focused on the development of a methodology that will allow using molecular dynamics simulations to study fundamental biochemical reactions. The benefits to the Australian community are two fold: i) the software developed will be made available to the whole scientific community through peer-reviewed publication. Australian researchers will have the possibility to exploit the software in advance through collaborations with our research group. ii) During this collaboration Australian PhD students will have the opportunity to spend a few months overseas to learn about the most advanced computational techniques and interact with top researchers in the computational chemistry field.Read moreRead less
NOVEL Fe-Cr OXIDE AND SKELETAL (RANEY) CATALYSTS FOR WATER GAS SHIFT REACTION. The water gas shift reaction has an importance implication in the control of carbon monoxide/hydrogen ratios of gas mixtures used during the synthesis of methanol, diesel and hydrogen. The research study aims to develop and characterise Fe-Cr oxide and chromia-promoted Raney Cu catalysts for water gas shift reaction using a tube wall reactor. The catalyst fabrication is based on leaching and electrochemical deposition ....NOVEL Fe-Cr OXIDE AND SKELETAL (RANEY) CATALYSTS FOR WATER GAS SHIFT REACTION. The water gas shift reaction has an importance implication in the control of carbon monoxide/hydrogen ratios of gas mixtures used during the synthesis of methanol, diesel and hydrogen. The research study aims to develop and characterise Fe-Cr oxide and chromia-promoted Raney Cu catalysts for water gas shift reaction using a tube wall reactor. The catalyst fabrication is based on leaching and electrochemical deposition to promote the catalytic activity. The produced catalysts will be characterised and tested for catalytic activity, temperature stability and other physical properties to determine fundamental understanding for future commercial applications.Read moreRead less
Investigation of Strategies to Improve the Efficiency of Industrial Radiators and Cooling Coils. Innovative strategies for improving in-service effectiveness of tube & plate-fin heat exchange 'coils' will be explored. Such coils are used throughout chemical process industries, diesel powered plant, vehicles and air-conditioning systems. Coil manufacture is a 'mature' industry, but design concepts have changed little since 1950. Fouling of diesel engine 'radiators' in dusty conditions and in mari ....Investigation of Strategies to Improve the Efficiency of Industrial Radiators and Cooling Coils. Innovative strategies for improving in-service effectiveness of tube & plate-fin heat exchange 'coils' will be explored. Such coils are used throughout chemical process industries, diesel powered plant, vehicles and air-conditioning systems. Coil manufacture is a 'mature' industry, but design concepts have changed little since 1950. Fouling of diesel engine 'radiators' in dusty conditions and in marine environments is endemic. New design concepts evolved via Computational Fluid Dynamic analysis will be manufactured and tested in the unique heat and mass transfer wind tunnel on the University's Industry Liaison Campus. The major outcome will be a rugged design methodology with broad applicability.Read moreRead less
Study of hydrocarbon flames under heat and gas recirculation conditions. This project aims to study gaseous flames under heat and gas recirculation conditions. This technology has been proven to reduce fuel consumption, improve thermal efficiency and substantially reduce nitric oxides emission. The effect of mixing, turbulence and temperature on the structure and stability of these flames will be investigated. The project combines experimental and computational research applied to a laboratory s ....Study of hydrocarbon flames under heat and gas recirculation conditions. This project aims to study gaseous flames under heat and gas recirculation conditions. This technology has been proven to reduce fuel consumption, improve thermal efficiency and substantially reduce nitric oxides emission. The effect of mixing, turbulence and temperature on the structure and stability of these flames will be investigated. The project combines experimental and computational research applied to a laboratory scale burner and a small scale furnace. The main objectives are to better understand the chemical pathways in low temperature hydrocarbon flames under heat and gas recirculation conditions and to understand the effect of mixing and turbulence on the flame structure and pollutants emission.Read moreRead less
Mathematical and mechanical models in nano-engineering and nanomedicine. The major environmental problems generated from global warming and the major human health problems, like cancer and diabetes, if they are to be solved at all, will most likely be resolved making use of advances in nanobiotechnology. This proposal will position Australia as a leader in the modelling of nanodevices such as gigahertz oscillators, nano-electromagnets, nanosensors, nanosyringes and nanoporous media suitable for ....Mathematical and mechanical models in nano-engineering and nanomedicine. The major environmental problems generated from global warming and the major human health problems, like cancer and diabetes, if they are to be solved at all, will most likely be resolved making use of advances in nanobiotechnology. This proposal will position Australia as a leader in the modelling of nanodevices such as gigahertz oscillators, nano-electromagnets, nanosensors, nanosyringes and nanoporous media suitable for hydrogen storage and gas separation, which will lead to new technologies and commercial spin-offs that will be of major benefit to this country. The applicants will develop a range of topics in nano-engineering and nanomedicine, training a team that will provide the next generation of researchers in these vital areas.Read moreRead less
Investigation and Prediction of the Novel Properties of Dendrimers. Dendrimers are a new class of highly branched polymers, which have, until now, been difficult to characterise by conventional means. This project will develop and apply molecular simulation techniques to reveal the chemical and physical properties of dendrimers and their interactions with other molecules. These novel molecules potentially have beneficial applications to areas such as drug delivery and electronic materials. Th ....Investigation and Prediction of the Novel Properties of Dendrimers. Dendrimers are a new class of highly branched polymers, which have, until now, been difficult to characterise by conventional means. This project will develop and apply molecular simulation techniques to reveal the chemical and physical properties of dendrimers and their interactions with other molecules. These novel molecules potentially have beneficial applications to areas such as drug delivery and electronic materials. The outcome of this work will assist in the exploitation of this beneficial application and will provide the basis for efficient processing.Read moreRead less