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
Experimental Demonstrations of New Theorems of Nonequilibrium Thermodynamics. In the last decade, two theorems have been proposed to revolutionise the field of thermodynamics. These theorems lift the restriction of the thermodynamic limit, allowing thermodynamic concepts to be applied to small systems such as nanomachines, and characterise systems that may be far-from-equilibrium. These theorems are at odds with a traditional understanding of 19th century thermodynamics where equilibrium is cent ....Experimental Demonstrations of New Theorems of Nonequilibrium Thermodynamics. In the last decade, two theorems have been proposed to revolutionise the field of thermodynamics. These theorems lift the restriction of the thermodynamic limit, allowing thermodynamic concepts to be applied to small systems such as nanomachines, and characterise systems that may be far-from-equilibrium. These theorems are at odds with a traditional understanding of 19th century thermodynamics where equilibrium is central and the Second Law inviolate. However they are critical to the application of thermodynamic concepts to modern systems of the 21st century. Using Optical Tweezers, we will experimentally demonstrate these theorems, present irrefutable evidence of their validity, and demonstrate their application in modern systems.Read moreRead less
Experimental Demonstrations of Violations of the Second Law of Thermodynamics. Inventors and engineers strive to scale-down machines, devices and engines to nanometre sizes for a range of technological purposes and scientists investigate protein motors to understand their operation in hopes of modifying their biological behaviour. However, according to a new theorem in Non-equilibrium Statistical Mechanics, there is a fundamental limit to this scaling-down of engines: such nanomachines, includi ....Experimental Demonstrations of Violations of the Second Law of Thermodynamics. Inventors and engineers strive to scale-down machines, devices and engines to nanometre sizes for a range of technological purposes and scientists investigate protein motors to understand their operation in hopes of modifying their biological behaviour. However, according to a new theorem in Non-equilibrium Statistical Mechanics, there is a fundamental limit to this scaling-down of engines: such nanomachines, including protein motors, will run in "reverse" for appreciable amounts of time and in violation of the Second Law of Thermodynamics. We propose to demonstrate this inescapable, operational limit in nanotechnology with experiments using an Optical Tweezers apparatus.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
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
Nanotribology and Nanorheometry: A Fundamental Study of the Dynamic Interactions of Particles and Surfaces at the Molecular Level. Friction and deformation occur from the mutual motion and interaction of microscopic particles and surfaces. This research aims to develop new theories and measurement techniques for these non-equilibrium phenomena by combining mathematical analysis and numerical computations with dynamic force measurement, surface modification, and surface characterisation on nanom ....Nanotribology and Nanorheometry: A Fundamental Study of the Dynamic Interactions of Particles and Surfaces at the Molecular Level. Friction and deformation occur from the mutual motion and interaction of microscopic particles and surfaces. This research aims to develop new theories and measurement techniques for these non-equilibrium phenomena by combining mathematical analysis and numerical computations with dynamic force measurement, surface modification, and surface characterisation on nanometre and molecular length scales. These insights and data will be critically important in designing low-friction surfaces that save energy and wear, in developing nanoscopic probes for the mechanical and structural properties of soft polymeric and bio-materials, and in making high performance coatings that control adhesion and particle aggregation in technologically advanced applications.Read moreRead less
Atomistic Mechanisms of Stress Relaxation in Amorphous Materials. Amorphous materials represent a major thrust in the search for new materials. Metallic glasses have very high strength and can be cast to much finer tolerances than regular (polycrystalline) metals. Ceramic glasses are finding increasing applications in data storage, photoelectronics and fibre optics. The greatest obstacle to the application of amorphous solids is their brittleness. The goal of this project is to use accurate comp ....Atomistic Mechanisms of Stress Relaxation in Amorphous Materials. Amorphous materials represent a major thrust in the search for new materials. Metallic glasses have very high strength and can be cast to much finer tolerances than regular (polycrystalline) metals. Ceramic glasses are finding increasing applications in data storage, photoelectronics and fibre optics. The greatest obstacle to the application of amorphous solids is their brittleness. The goal of this project is to use accurate computer simulations to provide detailed pictures of how atomic motions relax stress in very different types of glasses and, through this insight, explore ways of modifying the mechanical properties of these materials.Read moreRead less
Fluctuation Effects in Non-Crystallising Liquids. Understanding the behaviour of liquids colder than their freezing temperature is important in areas as diverse as metal alloy preparation, prevention of cell damage in plants and animals at low temperatures, extending the working temperature range of new high voltage automotive batteries and controlling drug delivery in pharmaceuticals. Advances in these areas would represent important new manufacturing opportunities in industries already establi ....Fluctuation Effects in Non-Crystallising Liquids. Understanding the behaviour of liquids colder than their freezing temperature is important in areas as diverse as metal alloy preparation, prevention of cell damage in plants and animals at low temperatures, extending the working temperature range of new high voltage automotive batteries and controlling drug delivery in pharmaceuticals. Advances in these areas would represent important new manufacturing opportunities in industries already established in Australia. In this project the fundamental physical chemistry of supercooled liquids is developed and applied to a number of these technological challenges.Read moreRead less