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Dissipation and relaxation in statistical mechanics. This project studies the mathematical conditions for relaxation either to equilibrium or to steady states, which is important in predicting behaviour in diverse fields including climate modelling, materials science, nanotechnology and biology. Early career researchers will be involved in the project, gaining valuable skills in theory and simulation.
Stability of nanoscale structures at the surface of metallic glasses. This project aims to develop advanced electrodes and catalysts for batteries and hydrogen generation. These technologies are crucial components in the efficient use of alternative energy supplies. The outcome of this project will be an accurate computer modelling tool for predicting nanoporous structures of metallic glass generated by de-alloying, and for establishing the role of various factors in determining the stability of ....Stability of nanoscale structures at the surface of metallic glasses. This project aims to develop advanced electrodes and catalysts for batteries and hydrogen generation. These technologies are crucial components in the efficient use of alternative energy supplies. The outcome of this project will be an accurate computer modelling tool for predicting nanoporous structures of metallic glass generated by de-alloying, and for establishing the role of various factors in determining the stability of metallic glass nanostructures. This work will include fundamental insights into glass surfaces and dissolution.Read moreRead less
Soft Modes, Amorphous Defects and the Mechanical Properties of Metallic Glasses. Accounting for the material properties of glassy solids in terms of the atomic configurations and processes remains a profound challenge, largely due to the complexity and heterogeneity of amorphous structure. This project uses computer simulations to explore the proposition that localised soft vibrational modes in metallic glasses play a role analogous to that of crystal defects and can provide a valuable microscop ....Soft Modes, Amorphous Defects and the Mechanical Properties of Metallic Glasses. Accounting for the material properties of glassy solids in terms of the atomic configurations and processes remains a profound challenge, largely due to the complexity and heterogeneity of amorphous structure. This project uses computer simulations to explore the proposition that localised soft vibrational modes in metallic glasses play a role analogous to that of crystal defects and can provide a valuable microscopic account of the material properties and their dependence on composition and preparation. This research will lead to a significant improvement in our capacity to tune the properties of amorphous alloys by fabrication methods.Read moreRead less
Kinetics of Fast Crystal Growth in Inorganic Alloys and Molecular Liquids. The aim of this project is to identify the physical origins of fast crystal growth in three important classes of materials: metallic alloys, chalcogenide alloys and organic molecules. Fast crystal growth is crucial to the development of solid state memory based on phase change. In metallic glasses and many pharmaceuticals, fast growth is a problem, destabilising the desired glassy state. The anticipated outcomes of the pr ....Kinetics of Fast Crystal Growth in Inorganic Alloys and Molecular Liquids. The aim of this project is to identify the physical origins of fast crystal growth in three important classes of materials: metallic alloys, chalcogenide alloys and organic molecules. Fast crystal growth is crucial to the development of solid state memory based on phase change. In metallic glasses and many pharmaceuticals, fast growth is a problem, destabilising the desired glassy state. The anticipated outcomes of the project will include the capability to chemically manipulate the crystal growth rate to design new functional phase changes devices, to identify new types of glass forming materials and to replace the 80-year-old theory of crystal growth with one that accurately reflects the microscopic mechanisms of ordering at the growing interface.Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE210100256
Funder
Australian Research Council
Funding Amount
$415,283.00
Summary
Extracting the hidden structure of glass from particle vibrations. Predicting the rigid behaviour of glass from its disordered, amorphous atomic structure remains a challenge in materials science. This project aims to define an innovative measure of structure based on how constrained each particle is, which can be quantified by measuring the particles’ vibrations. Using this new measure of structure, this project expects to link the microscopic structure of glass to its macroscopic properties v ....Extracting the hidden structure of glass from particle vibrations. Predicting the rigid behaviour of glass from its disordered, amorphous atomic structure remains a challenge in materials science. This project aims to define an innovative measure of structure based on how constrained each particle is, which can be quantified by measuring the particles’ vibrations. Using this new measure of structure, this project expects to link the microscopic structure of glass to its macroscopic properties via computer simulations. Expected outcomes of this project include a new methodology for characterising amorphous materials and an improved understanding of the nature of glass. This should provide significant benefits, such as an increased ability to rationally design amorphous materials with desired properties.Read moreRead less
Properties of nonequilibrium steady states. A nonequilibrium steady state (NESS) occurs when work is performed on a system and the heat so generated is absorbed by a thermostatting mechanism. The system settles into steady state and its properties no longer change. Almost all experimental systems of interest are in a nonequilibrium state, so understanding NESSs is highly significant. Unlike time stationary equilibrium states, the distribution of microstates in a NESS cannot be described by simpl ....Properties of nonequilibrium steady states. A nonequilibrium steady state (NESS) occurs when work is performed on a system and the heat so generated is absorbed by a thermostatting mechanism. The system settles into steady state and its properties no longer change. Almost all experimental systems of interest are in a nonequilibrium state, so understanding NESSs is highly significant. Unlike time stationary equilibrium states, the distribution of microstates in a NESS cannot be described by simple closed form distributions. This project will determine properties, symmetries and extrema of NESS using concepts and theorems developed for studying transient nonequilibrium states, and will also determine if approximate, physically relevant forms of the phase space distributions can be developed.Read moreRead less
Australian Laureate Fellowships - Grant ID: FL190100080
Funder
Australian Research Council
Funding Amount
$3,432,323.00
Summary
New frontiers for nonequilibrium systems. The universe is comprised of systems in states of change or responding to a driving force. Yet a fundamental understanding of these nonequilibrium systems that enables predictive design has eluded scientists to date. This program aims to develop ground-breaking principles and methodologies to predict properties of nonequilibrium systems using both statistical physics and molecular simulations. Significantly, by pioneering new theories and building Austra ....New frontiers for nonequilibrium systems. The universe is comprised of systems in states of change or responding to a driving force. Yet a fundamental understanding of these nonequilibrium systems that enables predictive design has eluded scientists to date. This program aims to develop ground-breaking principles and methodologies to predict properties of nonequilibrium systems using both statistical physics and molecular simulations. Significantly, by pioneering new theories and building Australian capacity in this area, we will be able to understand, control and utilise their distinctive behaviour in design. Expected outcomes and benefits are multi-dimensional, including breakthrough theory and new capability for high-end technologies such as nanofluidics, robotics and batteries.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
Molecular design of complex lubricants to reduce friction. We will investigate the molecular level design of friction modifiers for a new generation of industrial lubricants. The goal is to dramatically reduce friction between moving mechanical parts, hence increasing energy efficiency in machines and reducing global greenhouse gas emissions. We will design and test these new friction modifiers by a combination of theoretical and computational methods based in statistical mechanics and nonequili ....Molecular design of complex lubricants to reduce friction. We will investigate the molecular level design of friction modifiers for a new generation of industrial lubricants. The goal is to dramatically reduce friction between moving mechanical parts, hence increasing energy efficiency in machines and reducing global greenhouse gas emissions. We will design and test these new friction modifiers by a combination of theoretical and computational methods based in statistical mechanics and nonequilibrium molecular dynamics and directly compare results with experimental measurements. Our investigations will pave the way to develop new cost-effective friction modifiers without the need for traditional and costly trial and error laboratory based experimentation.Read moreRead less