Soft modes in glasses: chemical control of relaxation and mechanical response. The unusual dynamical and mechanical properties of viscous liquids and glasses underpins many existing and emerging technologies, from lubrication to the strength and fragility of bulk metallic glasses. An improved understanding of how macroscopic properties such as viscous flow, ductility and fracture emerge from the microscopic interactions between atoms and molecules will provide the enabling scientific knowledge f ....Soft modes in glasses: chemical control of relaxation and mechanical response. The unusual dynamical and mechanical properties of viscous liquids and glasses underpins many existing and emerging technologies, from lubrication to the strength and fragility of bulk metallic glasses. An improved understanding of how macroscopic properties such as viscous flow, ductility and fracture emerge from the microscopic interactions between atoms and molecules will provide the enabling scientific knowledge for exploiting the properties of such materials on the nanoscale. National expertise in this area will help establish and strengthen international collaboration with leading research institutes in the field.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
Inverse and related problems in statistics. Modern statistical inverse problems arise in fields from astronomy and biology to engineering and finance. Sometimes the problems involve the analysis of small samples of very high dimensional data, and are central to information aquisition in areas such as genomics and signal analysis. All these topics are of significant national importance, and their solution will bring national and community benefits. In addition, the program to which the proposa ....Inverse and related problems in statistics. Modern statistical inverse problems arise in fields from astronomy and biology to engineering and finance. Sometimes the problems involve the analysis of small samples of very high dimensional data, and are central to information aquisition in areas such as genomics and signal analysis. All these topics are of significant national importance, and their solution will bring national and community benefits. In addition, the program to which the proposal will lead will be used extensively for research training. In Australia, where the demand for research-trained statisticians greatly exceeds supply, this contribution to the nation and the community will be particularly important. Read moreRead less
New and computationally feasible methods of constructing efficient and exact confidence limits from count data. Biological and health science data is commonly in the form of counts. The statistical analysis of such data should be (a) efficient i.e. it should not, in effect, throw away valuable data, (b) exact i.e. it should have precisely known statistical properties and (c) computationally feasible. Kabaila and Lloyd (1997-2001) have proposed and analysed a radically new method of confidence li ....New and computationally feasible methods of constructing efficient and exact confidence limits from count data. Biological and health science data is commonly in the form of counts. The statistical analysis of such data should be (a) efficient i.e. it should not, in effect, throw away valuable data, (b) exact i.e. it should have precisely known statistical properties and (c) computationally feasible. Kabaila and Lloyd (1997-2001) have proposed and analysed a radically new method of confidence limit construction which, for the first time, possesses all of these requirements. The purpose of the project is to establish further theoretical support for the new method, to develop efficient computational algorithms and to write easy-to-use computer programs for its practical use.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE100100108
Funder
Australian Research Council
Funding Amount
$175,000.00
Summary
Ultra-high frequency non-contact vibrometry equipment for biomicrofluidics metrology. This equipment will enable experimental vibration measurement up to an unprecedented one billion cycles per second of motion smaller than the width of a helium atom (20 femtometres). Understanding and harnessing the phenomena unique to this regime, especially very large accelerations surpassing one billion times the acceleration of gravity, will enable the development of rapid protein crystallisation techniques ....Ultra-high frequency non-contact vibrometry equipment for biomicrofluidics metrology. This equipment will enable experimental vibration measurement up to an unprecedented one billion cycles per second of motion smaller than the width of a helium atom (20 femtometres). Understanding and harnessing the phenomena unique to this regime, especially very large accelerations surpassing one billion times the acceleration of gravity, will enable the development of rapid protein crystallisation techniques and constant-temperature organic chemical reaction enhancement for rapid development of new drugs, new devices for measuring the profile of surfaces at video speeds (videoAFM), new micro- and nano-devices for fluid pumping, mixing, colloidal separation and concentration, and new autonomous nanorobots for non-invasive microsurgery.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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Statistical Mechanics of Classical Glasses. Glasses and ceramics can possess a combination of properties not available in other materials and thus they are of technological importance with rapidly developing applications. However a fundamental theoretical basis for describing these systems has been missing. The reason for this is that glasses are not in thermodynamic equilibrium, so the standard tools of equilibrium statistical mechanics cannot be rigorously applied . This project will make an i ....Statistical Mechanics of Classical Glasses. Glasses and ceramics can possess a combination of properties not available in other materials and thus they are of technological importance with rapidly developing applications. However a fundamental theoretical basis for describing these systems has been missing. The reason for this is that glasses are not in thermodynamic equilibrium, so the standard tools of equilibrium statistical mechanics cannot be rigorously applied . This project will make an important contribution towards building a strong local knowledge base by addressing the problem of understanding the glassy state. The knowledge base can then serve as a springboard for possible high tech applications in materials science and engineering.Read moreRead less
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
Maximizing solid state Nuclear Magnetic Resonance (NMR) with maximum entropy. Nuclear magnetic resonance is an essential technology for the characterisation of important industrial and biomedical molecules, molecular chains and complexes. This project aims to considerably expand the fundamental capability of experimental techniques for the study of materials in the solid state, in particular for a new class of biological nanoparticle. These advances will have important global implications for re ....Maximizing solid state Nuclear Magnetic Resonance (NMR) with maximum entropy. Nuclear magnetic resonance is an essential technology for the characterisation of important industrial and biomedical molecules, molecular chains and complexes. This project aims to considerably expand the fundamental capability of experimental techniques for the study of materials in the solid state, in particular for a new class of biological nanoparticle. These advances will have important global implications for research into life-saving therapeutic strategies aimed at many pharmaceutical targets embedded in cell membranes, protein misfolding disorders such as Alzheimer's disease and Huntington's disease, as well as development of the next generation of "green" plastics and other advanced polymers.Read moreRead less
Ionic Dispersion Forces in Physical Chemistry: Implications for pH, Electrochemistry, Nanoparticle Formation and Organic Synthesis. Our current understanding of charged systems in solution is deeply flawed . Existing theories are not predictive, mainly because they concentrate entirely on electrostatics. This proposal aims to partially rectify this by including the effects of previously neglected dispersion forces in a number of problems. These forces are responsible for much of the behaviou ....Ionic Dispersion Forces in Physical Chemistry: Implications for pH, Electrochemistry, Nanoparticle Formation and Organic Synthesis. Our current understanding of charged systems in solution is deeply flawed . Existing theories are not predictive, mainly because they concentrate entirely on electrostatics. This proposal aims to partially rectify this by including the effects of previously neglected dispersion forces in a number of problems. These forces are responsible for much of the behaviour seen in the following systems: the theory of electrolytes; electrochemistry pH and buffers; self energy effects in organic chemistry; and zeolite and nano-particle synthesis. The main outcome will be accurate and predictive theories for these systems.Read moreRead less