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
Quantum entanglement and its role in complex quantum systems. Quantum entanglement - non-classical correlations in quantum states - is the physical resource at the heart of modern applications of quantum technology, such as absolutely secure communication, and teleportation of quantum states from one location to another. This project aims to deepen our theoretical understanding of entanglement by characterizing the type and amount of entanglement present in the ground and thermal states of a ge ....Quantum entanglement and its role in complex quantum systems. Quantum entanglement - non-classical correlations in quantum states - is the physical resource at the heart of modern applications of quantum technology, such as absolutely secure communication, and teleportation of quantum states from one location to another. This project aims to deepen our theoretical understanding of entanglement by characterizing the type and amount of entanglement present in the ground and thermal states of a general physical system. These results will enable us to study the central role entanglement plays in quantum phase transitions - the change of a physical system from one state of matter to another, different, state of matter, one with a truly quantum character.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
Special Research Initiatives - Grant ID: SR0354636
Funder
Australian Research Council
Funding Amount
$30,000.00
Summary
Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecula ....Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecular scale computations in the fields of nanoscience, biomaterials, biotechnology, biomedical science and environmental science. It will uncover and explore critical new interdisciplinary science and create new molecular-based paradigms that will drive advances in these fields over the next decade.Read moreRead less
Relative quantum information theory. Quantum information encoded in relative degrees of freedom of multiple quantum systems offers striking advantages in communication and cryptography: it is immune to common types of noise and does not require reference systems shared between parties. This project aims to formulate a theory of relative quantum information, to develop practical information processing protocols that take advantage of relative encodings, and to propose proof-of-principle experim ....Relative quantum information theory. Quantum information encoded in relative degrees of freedom of multiple quantum systems offers striking advantages in communication and cryptography: it is immune to common types of noise and does not require reference systems shared between parties. This project aims to formulate a theory of relative quantum information, to develop practical information processing protocols that take advantage of relative encodings, and to propose proof-of-principle experiments in quantum optics that reveal these advantages. Expected outcomes include powerful communication and cryptographic protocols, a design for programmable quantum computation, and a fundamentally relative theory of quantum information connecting with other foundational fields of physics.Read moreRead less
Algebraic Structures in Mathematical Physics and Their Applications. Algebraic structures such as affine (super)algebras, quantised algebras and vertex operator algebras are among the most important discoveries in mathematics. They provide a universal common algebraic framework underlying applications in a wide range of physics (eg. statistical mechanics, string theory, condensed matter physics etc.) leading to a high level of research activity worldwide. The project harnessess the high level ....Algebraic Structures in Mathematical Physics and Their Applications. Algebraic structures such as affine (super)algebras, quantised algebras and vertex operator algebras are among the most important discoveries in mathematics. They provide a universal common algebraic framework underlying applications in a wide range of physics (eg. statistical mechanics, string theory, condensed matter physics etc.) leading to a high level of research activity worldwide. The project harnessess the high level of expertise in mathematical physics across Australia to focus on exciting new developments in the theory of these algebraic structures and their application to physics, thus ensuring Australia plays a leading role in this rapidly expanding field.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