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
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: SR0354716
Funder
Australian Research Council
Funding Amount
$10,000.00
Summary
Energetically Open Systems Research Network Study. Conceptual frameworks arising in the physical sciences, such as non-equilibrium statistical mechanics and thermodynamics, synergetics, chaos and dynamical systems theory, are seminal in the emerging science of complexity. This study will lay the groundwork for a network to link Australian and overseas research on these fundamental concepts, and their application within the context of entropy-producing systems vital to the long-term sustainabilit ....Energetically Open Systems Research Network Study. Conceptual frameworks arising in the physical sciences, such as non-equilibrium statistical mechanics and thermodynamics, synergetics, chaos and dynamical systems theory, are seminal in the emerging science of complexity. This study will lay the groundwork for a network to link Australian and overseas research on these fundamental concepts, and their application within the context of entropy-producing systems vital to the long-term sustainability of the earth - oceans, atmosphere, biosphere, CO2-free energy production, space and solar environment. The network would facilitate the development of young investigators and be linked into wider complex systems networks such as the CSIRO Centre for Complex Systems Science.Read moreRead less
Effective and accurate model dynamics, deterministic and stochastic, across multiple space and time scales. A persistent feature of complex systems in engineering and science is the emergence of macroscopic, coarse grained, coherent behaviour from the interactions of microscopic agents (molecules, cells, grains) and with their environment. In current modeling, ranging from ecology to materials science, the underlying microscopic mechanisms are often known, but the closures to translate microscal ....Effective and accurate model dynamics, deterministic and stochastic, across multiple space and time scales. A persistent feature of complex systems in engineering and science is the emergence of macroscopic, coarse grained, coherent behaviour from the interactions of microscopic agents (molecules, cells, grains) and with their environment. In current modeling, ranging from ecology to materials science, the underlying microscopic mechanisms are often known, but the closures to translate microscale knowledge to a system level macroscopic description are rarely available in closed form. Our novel methodology will explore this stumbling block, and promises to radically change the modeling, exploration and understanding of multiscale complex system behaviour.Read moreRead less
Principles of Quantum Information Science. The use of quantum mechanical systems to carry and process information is enabling a revolution in information technology through innovations such as quantum computation and quantum teleportation. This project investigates the fundamental theory of quantum information science. The project aims to formulate general principles governing the power and behaviour of quantum information. These principles will, in turn, enable the development of powerful new ....Principles of Quantum Information Science. The use of quantum mechanical systems to carry and process information is enabling a revolution in information technology through innovations such as quantum computation and quantum teleportation. This project investigates the fundamental theory of quantum information science. The project aims to formulate general principles governing the power and behaviour of quantum information. These principles will, in turn, enable the development of powerful new applications of quantum information. Principal areas to be addressed include: general conditions for a physical system to be usable for quantum computation, the development of new algorithms for quantum computers, the development of new quantum communication protocols, and the theory of quantum entanglement.Read moreRead less
Modelling of multiscale systems in engineering and science supports large-scale equation-free simulations and analysis. A persistent feature of complex systems in engineering and science is the emergence of macroscopic, coarse grained, coherent behaviour from the interactions of microscopic agents (molecules, cells) and with their environment. In current modeling, ranging from ecology to materials science, the underlying microscopic mechanisms are known, but the closures to translate microscale ....Modelling of multiscale systems in engineering and science supports large-scale equation-free simulations and analysis. A persistent feature of complex systems in engineering and science is the emergence of macroscopic, coarse grained, coherent behaviour from the interactions of microscopic agents (molecules, cells) and with their environment. In current modeling, ranging from ecology to materials science, the underlying microscopic mechanisms are known, but the closures to translate microscale knowledge to a system level macroscopic description are rarely available in closed form. Our novel, equation free, computational methodologies will circumvent this stumbling block, and promises to radically change the modeling, exploration and understanding of complex system behavior. We continue to develop this powerful computational methodology. Read moreRead less