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
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
Special Research Initiatives - Grant ID: SR0354741
Funder
Australian Research Council
Funding Amount
$10,000.00
Summary
Quantum Many-Body Systems Network: Breakthrough Science and Frontier Technologies. This Initiative will bring together leading researchers with complementary expertise in mathematics and the enabling sciences to form a Network fostering world leading fundamental research and innovation in quantum many-body systems. The collaborative effort between mathematicians with powerful and sophisticated new techniques and physicists and chemists with deep insight into the challenges and opportunities of t ....Quantum Many-Body Systems Network: Breakthrough Science and Frontier Technologies. This Initiative will bring together leading researchers with complementary expertise in mathematics and the enabling sciences to form a Network fostering world leading fundamental research and innovation in quantum many-body systems. The collaborative effort between mathematicians with powerful and sophisticated new techniques and physicists and chemists with deep insight into the challenges and opportunities of the quantum realm will lead to breakthrough science of vital importance to the development of frontier technologies in Australia. This Network will also place a strong emphasis on research training, the mentoring of early career researchers and establishing collaborations with leading international research groups and networks.
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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
Understanding cohesive forces in nanosystems. This theory project will provide basic scientific and modelling/computational support for a number of emerging technologies such as clean energy, and advanced materials and textiles (both CSIRO research areas). Other possible application areas are assembly of arrays of nanotube-based mechanical or electronic devices (e.g. single electron transistor arrays for quantum computer readout), and medical imaging and drug delivery via nano-sized magnetic pa ....Understanding cohesive forces in nanosystems. This theory project will provide basic scientific and modelling/computational support for a number of emerging technologies such as clean energy, and advanced materials and textiles (both CSIRO research areas). Other possible application areas are assembly of arrays of nanotube-based mechanical or electronic devices (e.g. single electron transistor arrays for quantum computer readout), and medical imaging and drug delivery via nano-sized magnetic particles. This last application is a strong growth area worldwide, with several Australian groups already participating. The project will train postgraduate students and a postdoctoral researcher. It will connect Australian scientists with a European Network of Excellence.Read moreRead less
Algebraic approach to exactly soluble models for disordered systems. In nanoscience there are a diverse range of systems in which disorder, randomness, or noise can play a significant role. Examples range from quantum wires to qubits to unzipping DNA.
Even the simplest mathematical models for systems in the presence of disorder have a rich mathematical structure because they can be formulated in terms of Lie algrebras or diffusion on a curved surface.
The complementary physical and mathem ....Algebraic approach to exactly soluble models for disordered systems. In nanoscience there are a diverse range of systems in which disorder, randomness, or noise can play a significant role. Examples range from quantum wires to qubits to unzipping DNA.
Even the simplest mathematical models for systems in the presence of disorder have a rich mathematical structure because they can be formulated in terms of Lie algrebras or diffusion on a curved surface.
The complementary physical and mathematical expertise of the two Chief Investigators is crucial to this project.Read moreRead less
Programming Paradigms, Tools and Algorithms for the Spectral Solution of the Electronic Schroedinger Equation on Non-Uniform Memory Parallel Processors. We propose to develop software tools and methods that are appropriate for current and future generations of large scale shared memory computer systems. Our purpose is to enable a more productive utilization of these architectures for scientific computation. We will focus on algorithms for solving differential equations appropriate to quantum che ....Programming Paradigms, Tools and Algorithms for the Spectral Solution of the Electronic Schroedinger Equation on Non-Uniform Memory Parallel Processors. We propose to develop software tools and methods that are appropriate for current and future generations of large scale shared memory computer systems. Our purpose is to enable a more productive utilization of these architectures for scientific computation. We will focus on algorithms for solving differential equations appropriate to quantum chemistry. In particular an exciting new class of methods whose computational cost scales linearly with system size. Our goal is to develop scalable parallel implementations of these methods. If realized this will revolutionize computation, enabling first principles calculations on truly nanoscale systems, such as enzymes and molecular electronic devices.Read moreRead less
Development and implementation of efficient new models for electron correlation. The two new approaches will allow researchers in the chemical, pharmaceutical and materials sciences to predict the physical and chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in the design of advanced materials in the medical and agricultural contexts.
Economic Operability Assessment of Leaching Process at Kwinana Nickel Refinery. Process operability is concerned with systematic analysis and improvement of process performance in the face of variable operating conditions. This project will develop a rigorous methodology for analysis of process operability with respect to short-term and transient disturbances. The proposed technique will be applied to the Kwinana Nickel Refinery Leach section, in order to reduce the plant variability and increas ....Economic Operability Assessment of Leaching Process at Kwinana Nickel Refinery. Process operability is concerned with systematic analysis and improvement of process performance in the face of variable operating conditions. This project will develop a rigorous methodology for analysis of process operability with respect to short-term and transient disturbances. The proposed technique will be applied to the Kwinana Nickel Refinery Leach section, in order to reduce the plant variability and increase nickel throughput and plant availability. This can be considered as significant move by a process industry to embrace advanced theoretical developments and will act as a benchmark to promote future links between Australian industry and academia.Read moreRead less