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
Centre for Mathematical and Statistical Modelling of Complex Systems. This Centre, formed by a group of high-profile researchers, brings expertise from linked but hitherto disparate areas together. It will place Australia at the forefront of research into complex systems.
The mission of the Centre is to stimulate research in mathematical and statistical modelling of complex systems and to encourage cross-fertilisation of ideas and techniques. The specific objectives are
- to formulate and ana ....Centre for Mathematical and Statistical Modelling of Complex Systems. This Centre, formed by a group of high-profile researchers, brings expertise from linked but hitherto disparate areas together. It will place Australia at the forefront of research into complex systems.
The mission of the Centre is to stimulate research in mathematical and statistical modelling of complex systems and to encourage cross-fertilisation of ideas and techniques. The specific objectives are
- to formulate and analyse mathematical and statistical models for natural and artificial complex systems,
- to use these models to develop an understanding of the behaviour of these systems
- to incorporate this understanding into strategies for management and control.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
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.
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
A Memory Powered Engine. Classical heat engines, such as petrol motors, convert thermal energy from hot gases into useful work, but with limited efficiency as much of the thermal energy is lost as waste heat. The project aims to combine experimental techniques in quantum information processing with recent theoretical developments in quantum thermodynamics to demonstrate a proof-of-concept heat engine that converts thermal energy into work with 100% efficiency. A heat engine of this kind would pr ....A Memory Powered Engine. Classical heat engines, such as petrol motors, convert thermal energy from hot gases into useful work, but with limited efficiency as much of the thermal energy is lost as waste heat. The project aims to combine experimental techniques in quantum information processing with recent theoretical developments in quantum thermodynamics to demonstrate a proof-of-concept heat engine that converts thermal energy into work with 100% efficiency. A heat engine of this kind would provide significant benefits to Australia with its potential to revolutionise how we store and use energy. The project will enable Griffith University to continue its pioneering role in developing this technology and to maintain long-term international collaborations.Read moreRead less
Modelling of transdermal transport using computational molecular simulation. Through molecular simulation, we aim to model the transport of a variety of molecules through lipid bilayers typical of human skin, identifying key transport mechanisms and properties. We anticipate that this work will provide insight into existing transdermal delivery data, helping to identify relations between the physicochemical properties of a molecule and its transport properties. Ultimately, such knowledge can fac ....Modelling of transdermal transport using computational molecular simulation. Through molecular simulation, we aim to model the transport of a variety of molecules through lipid bilayers typical of human skin, identifying key transport mechanisms and properties. We anticipate that this work will provide insight into existing transdermal delivery data, helping to identify relations between the physicochemical properties of a molecule and its transport properties. Ultimately, such knowledge can facilitate the development of more efficient transdermal drug delivery, which offers significant advantages over oral delivery (which leads to high waste and variability due to drug loss in the stomach and liver) and intravenous delivery (which raises compliance issues due to the adverse psychological response of patients).Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE110100064
Funder
Australian Research Council
Funding Amount
$150,000.00
Summary
Optically controlled containers for experiments in soft matter. Nanotechnology has a promising future in the fabrication of small machines but exactly how these machines work is far less certain as they defy fundamental, classical thermodynamics. This equipment will allow Australian researchers to probe the energy dissipation of, and the work done by, small systems, including those of single molecules, colloidal crystals and membranes.
Lightweight battery with more yield than a tonne of coal. This project aims to develop a device that is capable of converting waste heat into useful energy. The project team’s recent breakthrough discovery of a new way to erase information is intended to allow the device to operate using a battery that contains low entropy rather than energy. A battery of this kind can, in principle, have yields that are many times higher than currently available energy sources. This project aims to design proof ....Lightweight battery with more yield than a tonne of coal. This project aims to develop a device that is capable of converting waste heat into useful energy. The project team’s recent breakthrough discovery of a new way to erase information is intended to allow the device to operate using a battery that contains low entropy rather than energy. A battery of this kind can, in principle, have yields that are many times higher than currently available energy sources. This project aims to design proof-of-principle demonstrations of the device and develop the supporting thermodynamical framework. The project aims to seed a new technology that has the potential to revolutionise the way energy is harnessed and used.Read moreRead less