THE STABILITY OF GLASS-FORMING ALLOYS: SIMULATION STUDIES. Many of the properties that make common glass so valuable as a material can also be achieved in amorphous metals. The 'trick' is to avoid crystallization as the molten state is cooled. Recently, novel combinations of metals have been found to slow down crystallization enough to produce stable amorphous alloys. Developing these new materials depends on an accurate atomic level understanding of how crystallization is frustrated in glass-fo ....THE STABILITY OF GLASS-FORMING ALLOYS: SIMULATION STUDIES. Many of the properties that make common glass so valuable as a material can also be achieved in amorphous metals. The 'trick' is to avoid crystallization as the molten state is cooled. Recently, novel combinations of metals have been found to slow down crystallization enough to produce stable amorphous alloys. Developing these new materials depends on an accurate atomic level understanding of how crystallization is frustrated in glass-forming alloys. This project's aim is to use computer simulations to provide the first microscopic picture of the atomic order that stabilzes the amorphous alloys with regards to both crystallization and mechanical stress.Read moreRead less
Characteristic polynomials in random matrix theory. Random matrix theory is the subject of an active international research effort, due to its broad range of applications including the statistical analysis of high-dimensional data sets, wireless communication, and the celebrated Riemann zeros in prime number theory. Characteristic polynomials will be used to focus an attack on these problems.
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
Representation theory of diagram algebras and logarithmic conformal field theory. Generalized models of polymers and percolation are notoriously difficult to handle mathematically, but can be described and solved using diagram algebras and logarithmic conformal field theory. Potential applications include polymer-like materials, filtering of drinking water, spatial spread of epidemics and bushfires, and tertiary recovery of oil.
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.
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