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.
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
Properties of nonequilibrium steady states. A nonequilibrium steady state (NESS) occurs when work is performed on a system and the heat so generated is absorbed by a thermostatting mechanism. The system settles into steady state and its properties no longer change. Almost all experimental systems of interest are in a nonequilibrium state, so understanding NESSs is highly significant. Unlike time stationary equilibrium states, the distribution of microstates in a NESS cannot be described by simpl ....Properties of nonequilibrium steady states. A nonequilibrium steady state (NESS) occurs when work is performed on a system and the heat so generated is absorbed by a thermostatting mechanism. The system settles into steady state and its properties no longer change. Almost all experimental systems of interest are in a nonequilibrium state, so understanding NESSs is highly significant. Unlike time stationary equilibrium states, the distribution of microstates in a NESS cannot be described by simple closed form distributions. This project will determine properties, symmetries and extrema of NESS using concepts and theorems developed for studying transient nonequilibrium states, and will also determine if approximate, physically relevant forms of the phase space distributions can be developed.Read moreRead less
Australian Laureate Fellowships - Grant ID: FL190100080
Funder
Australian Research Council
Funding Amount
$3,432,323.00
Summary
New frontiers for nonequilibrium systems. The universe is comprised of systems in states of change or responding to a driving force. Yet a fundamental understanding of these nonequilibrium systems that enables predictive design has eluded scientists to date. This program aims to develop ground-breaking principles and methodologies to predict properties of nonequilibrium systems using both statistical physics and molecular simulations. Significantly, by pioneering new theories and building Austra ....New frontiers for nonequilibrium systems. The universe is comprised of systems in states of change or responding to a driving force. Yet a fundamental understanding of these nonequilibrium systems that enables predictive design has eluded scientists to date. This program aims to develop ground-breaking principles and methodologies to predict properties of nonequilibrium systems using both statistical physics and molecular simulations. Significantly, by pioneering new theories and building Australian capacity in this area, we will be able to understand, control and utilise their distinctive behaviour in design. Expected outcomes and benefits are multi-dimensional, including breakthrough theory and new capability for high-end technologies such as nanofluidics, robotics and batteries.Read moreRead less
Development of methodology for high throughput free energy calculations in drug design applications. The aim of the project is to develop a high throughput computational screening protocol for use in fragment-based drug design. The method will have universal applications to any plausible and available drug targets. The method will accelerate drug discovery on the targets associated with diabetes, obesity, dengue, skin cancer, etc., which are the primary disease focus of Australia. Australia as a ....Development of methodology for high throughput free energy calculations in drug design applications. The aim of the project is to develop a high throughput computational screening protocol for use in fragment-based drug design. The method will have universal applications to any plausible and available drug targets. The method will accelerate drug discovery on the targets associated with diabetes, obesity, dengue, skin cancer, etc., which are the primary disease focus of Australia. Australia as a whole and the University of Queensland in particular have invested heavily in various drug discovery programs, this will be of direct benefit to the ongoing research within Australia.Read moreRead less
ARC Centre of Excellence for Mathematical and Statistical Frontiers of Big Data, Big Models, New Insights. In today's world, massive amounts of data in a variety of forms are collected daily from a multitude of sources. Many of the resulting data sets have the potential to make vital contributions to society, business and government, as well as impact on international developments, but are so large or complex that they are difficult to process and analyse using traditional tools. The aim of this ....ARC Centre of Excellence for Mathematical and Statistical Frontiers of Big Data, Big Models, New Insights. In today's world, massive amounts of data in a variety of forms are collected daily from a multitude of sources. Many of the resulting data sets have the potential to make vital contributions to society, business and government, as well as impact on international developments, but are so large or complex that they are difficult to process and analyse using traditional tools. The aim of this Centre is to create innovative mathematical and statistical models that can uncover the knowledge concealed within the size and complexity of these big data sets, with a focus on using the models to deliver insight into problems vital to the Centre's Collaborative Domains: Healthy People, Sustainable Environments and Prosperous Societies.Read moreRead less
Promoting new reaction pathways with nonequilibrium flow. This project aims to develop a fundamental molecular level understanding of flow-induced physical and chemical reactions in liquids. Nonequilibrium molecular dynamics simulations will be used to gain insight into the mechanisms that promote reactions under shear, and how these are related to molecular structure and fluid composition. New relationships for determination of rate constants of reactions in nonequilibrium systems will also be ....Promoting new reaction pathways with nonequilibrium flow. This project aims to develop a fundamental molecular level understanding of flow-induced physical and chemical reactions in liquids. Nonequilibrium molecular dynamics simulations will be used to gain insight into the mechanisms that promote reactions under shear, and how these are related to molecular structure and fluid composition. New relationships for determination of rate constants of reactions in nonequilibrium systems will also be developed and tested. It is expected that this knowledge will enhance the capacity to control and promote reactions. This is significant for advancement of many technologies, from development of new synthetic pathways and products, to design of lubricants that can withstand extreme strain rates.Read moreRead less
Solving the solvent problem in chemical modelling. This project aims to produce highly accurate, user-friendly chemical solvent models using interdisciplinary theoretical chemistry techniques. The benefits of these novel models are extremely broad since chemical modelling is more impactful than traditional laboratory based techniques in solving multi-faceted modern chemical problems. The proposed outcomes of the project are significant, as they will transform how applied research solves difficul ....Solving the solvent problem in chemical modelling. This project aims to produce highly accurate, user-friendly chemical solvent models using interdisciplinary theoretical chemistry techniques. The benefits of these novel models are extremely broad since chemical modelling is more impactful than traditional laboratory based techniques in solving multi-faceted modern chemical problems. The proposed outcomes of the project are significant, as they will transform how applied research solves difficult and expensive real world chemical problems by allowing researchers to reliably include solvents in their models. It will have economic benefits for the chemical, mining and materials sectors in Australia, which represent billion-dollar industries.Read moreRead less