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 of an Adjustable Porphyrin-based Molecular Platform for Nanotechnology Applications. Nanotechnology, the art of molecular control, is often heralded as the next industrial revolution. For this to be realised, the construction of useful devices will require precise control at the molecular level. Our control is realised through a process called self-assembly which means that the once the components of the device are correctly designed, the device will simply be able to put itself tog ....Development of an Adjustable Porphyrin-based Molecular Platform for Nanotechnology Applications. Nanotechnology, the art of molecular control, is often heralded as the next industrial revolution. For this to be realised, the construction of useful devices will require precise control at the molecular level. Our control is realised through a process called self-assembly which means that the once the components of the device are correctly designed, the device will simply be able to put itself together. This research will use nature's light harvesting elements, namely porphyrins, and our ability to precisely control their position with respect to each other to build new, more efficient solar cells.Read moreRead less
Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations. This project seeks to incorporate non-equilibrium molecular dynamics calculations into particle scale models for adsorption kinetics. Molecular dynamics calculations will be performed for hydrocarbon molecules in small pores to obtain transport coefficients in pores of various sizes, at various bulk gas pressures and temperatures. These transport coefficients will be used in particle scale models t ....Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations. This project seeks to incorporate non-equilibrium molecular dynamics calculations into particle scale models for adsorption kinetics. Molecular dynamics calculations will be performed for hydrocarbon molecules in small pores to obtain transport coefficients in pores of various sizes, at various bulk gas pressures and temperatures. These transport coefficients will be used in particle scale models to obtain a dynamic model, which will be utilised to interpret experimental data from the literature as well as that being obtained in our laboratory. Such first principles-based modelling has not been performed before at the particle scale, and will mitigate the empiricism in existing approaches.Read moreRead less
Relative free energies from nonequilibrium simulations: algorithms for determination of binding affinities, conformational states and phase transitions. Leading edge research will enable state of the art techniques in statistical mechanics to be applied to practical problems. All processes in biological, chemical and physical systems are governed by their free energy landscape, often only accessible computationally. This project will lead to an advanced tool for free energy calculation. Advanc ....Relative free energies from nonequilibrium simulations: algorithms for determination of binding affinities, conformational states and phase transitions. Leading edge research will enable state of the art techniques in statistical mechanics to be applied to practical problems. All processes in biological, chemical and physical systems are governed by their free energy landscape, often only accessible computationally. This project will lead to an advanced tool for free energy calculation. Advancement of emerging technologies in nanoscience, porous materials, membrane transport and drug design will benefit from this capability. The project therefore addresses the Priority Goal 'Breakthrough science'. A PhD student and an Early Career Research will be trained in research, gaining a range of valuable skills in theory and simulation. Read moreRead less
Fluctuations in the properties of nonequilibrium fluids and the influence of thermostatting mechanisms. The behaviour of nonequilibrium fluids will be studied by combining ideas from liquid state theory, statistical mechanics and dynamical systems theory. This work will result in development and testing of mathematical expressions (Fluctuation Theorems) that are consistent with the Second Law of Thermodynamics, which determines the direction of any change in any macroscopic system, but are also ....Fluctuations in the properties of nonequilibrium fluids and the influence of thermostatting mechanisms. The behaviour of nonequilibrium fluids will be studied by combining ideas from liquid state theory, statistical mechanics and dynamical systems theory. This work will result in development and testing of mathematical expressions (Fluctuation Theorems) that are consistent with the Second Law of Thermodynamics, which determines the direction of any change in any macroscopic system, but are also applicable to microscopic systems. The expressions will determine the probability that finite sized systems will violate the Second Law for small periods of time and will therefore contribute to development of a fundamental understanding of microscopic systems and the development of nanotechnology.
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Fluid properties and chaotic dynamics in equilibrium and nonequilibrium states. Over the last decade a revolution has been taking place in nonequilibrium statistical mechanics [Physics Today, Sept, 2002]. This revolution is characterized by adapting the mathematical theory of chaos to nonequilibrium statistical mechanics. Fundamental new theorems and algorithms for computing transport coefficients have been derived. The CIs have played a key role in this revolution. We seek to broaden these dev ....Fluid properties and chaotic dynamics in equilibrium and nonequilibrium states. Over the last decade a revolution has been taking place in nonequilibrium statistical mechanics [Physics Today, Sept, 2002]. This revolution is characterized by adapting the mathematical theory of chaos to nonequilibrium statistical mechanics. Fundamental new theorems and algorithms for computing transport coefficients have been derived. The CIs have played a key role in this revolution. We seek to broaden these developments by: generalizing a theorem which relates transport coefficients to chaoticity; detailed studies of the influence of thermostatting mechanisms on nonequilibrium chaoticity and fluctuations, and by understanding the range of applicability of a nonequilibrium fluctuation theorem for non-isoenergetic systems.Read moreRead less
Zirconium alloying and grain refinement of magnesium alloys with ZirCAST. Zirconium alloying and grain refinement is a key issue restricting the commercial production of value-added zirconium-containing magnesium alloys for use in the automotive industry. This 3-year linkage program builds on the applicants' invention of a proprietary grain refiner ZirCAST, and is undertaken to investigate the major fundamental aspects of zirconium alloying and grain refinement with ZirCAST. In addition to an ex ....Zirconium alloying and grain refinement of magnesium alloys with ZirCAST. Zirconium alloying and grain refinement is a key issue restricting the commercial production of value-added zirconium-containing magnesium alloys for use in the automotive industry. This 3-year linkage program builds on the applicants' invention of a proprietary grain refiner ZirCAST, and is undertaken to investigate the major fundamental aspects of zirconium alloying and grain refinement with ZirCAST. In addition to an excellent postgraduate training environment, it aims to provide and develop, in partnership with industry, optimum zirconium alloying and grain refinement technology with ZirCAST and enhance Australia's leading global position in this strategically and commercially important area.Read moreRead less
Spin-liquids, antiferromagnetism, and superconductivity in organic charge transfer salts: synthesis, neutron scattering and theory. Materials have driven the digital revolution. Understanding and controlling silicon has allowed us to make smaller devices that perform better; an iPhone has more computing power than a PC had ten years ago. For this remarkable trend to continue future devices will need to utilise novel physics and be made from new materials. We will grow crystals of organic molecul ....Spin-liquids, antiferromagnetism, and superconductivity in organic charge transfer salts: synthesis, neutron scattering and theory. Materials have driven the digital revolution. Understanding and controlling silicon has allowed us to make smaller devices that perform better; an iPhone has more computing power than a PC had ten years ago. For this remarkable trend to continue future devices will need to utilise novel physics and be made from new materials. We will grow crystals of organic molecules, whose properties derive from the correlated motion of the electrons in these materials. State-of-the-art 'neutron scattering' experiments will test theories of the way the electrons behave in these materials. We will answer fundamental questions, which is an important first step towards harnessing such effects for future technology.Read moreRead less
Dendritic Organic Semiconductors. This Federation Fellowship, along with the creation of a Centre for Organic Semiconductor Research at The University of Queensland will enable Australian science to have a high profile in organic semiconductors. This is an important scientific and technological goal and the research programme will provide expertise for industry in Australia as well as potentially creating technologies for new industry. It will also provide a focus for other academic institutions ....Dendritic Organic Semiconductors. This Federation Fellowship, along with the creation of a Centre for Organic Semiconductor Research at The University of Queensland will enable Australian science to have a high profile in organic semiconductors. This is an important scientific and technological goal and the research programme will provide expertise for industry in Australia as well as potentially creating technologies for new industry. It will also provide a focus for other academic institutions in Australia by bringing together people with the requisite expertise in materials preparation, characterisation, modelling, photophysics, and device physics and engineering. Read moreRead less
Quantum Unimolecular Reaction Dynamics: from Isolated Molecules to Protein-Embedded Chromophores. The outcomes of this research will (a) enhance the reputation of Australian science internationally,(b) develop highly skilled research personnel with core capabilities in computational chemistry who can contribute to Australian industry, (c) lead to more accurate modelling of atmospheric ozone depletion phenomena, and (d) improve our understanding of the most common cellular imaging tool - the Gree ....Quantum Unimolecular Reaction Dynamics: from Isolated Molecules to Protein-Embedded Chromophores. The outcomes of this research will (a) enhance the reputation of Australian science internationally,(b) develop highly skilled research personnel with core capabilities in computational chemistry who can contribute to Australian industry, (c) lead to more accurate modelling of atmospheric ozone depletion phenomena, and (d) improve our understanding of the most common cellular imaging tool - the Green Fluorescent Protein - with spinoff benefits for molecular biology research in Australia through the potential for design of new fluorescent proteins.Read moreRead less