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
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0989487
Funder
Australian Research Council
Funding Amount
$350,000.00
Summary
The National Hydrogen Materials Reference Facility. Hydrogen energy technology is a vital element in the global response to climate change owing to increasing atmospheric carbon dioxide levels from burning fossil fuels. Hydrogen is a universal energy carrier that facilitates the transformation of energy from renewable and other sources for applications in industry, transport and homes. The National Hydrogen Materials Reference Facility is a multidisciplinary, state-of-the-art experimental facili ....The National Hydrogen Materials Reference Facility. Hydrogen energy technology is a vital element in the global response to climate change owing to increasing atmospheric carbon dioxide levels from burning fossil fuels. Hydrogen is a universal energy carrier that facilitates the transformation of energy from renewable and other sources for applications in industry, transport and homes. The National Hydrogen Materials Reference Facility is a multidisciplinary, state-of-the-art experimental facility for materials science supporting excellent research into advanced materials for hydrogen generation from fossil fuels and by solar means, hydrogen storage for automotive and stationary applications, hydrogen distribution and hydrogen end use, particularly in fuel cells that generate electricity.Read moreRead less
Computational studies of melting and the solvation properties of ionic liquids. Ionic liquids are used in industry as green solvents and electrolytes, although there is not yet sufficient knowledge on the science of ionic liquids to enable optimal solvents to be readily designed. This project uses state of the art techniques in computational chemistry to solve practical problems related to the characteristics of ionic liquids.
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
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
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE120100112
Funder
Australian Research Council
Funding Amount
$275,000.00
Summary
A Raman facility for advanced research supporting Australia’s natural gas, oil, coal and minerals industries. This modern Raman Spectroscopy facility will support the science and engineering that underpins the production and processing of Australia’s natural resources. Using high-pressure fibre optics, novel lasers and advanced imaging, the facility will enable the monitoring and improvement of processes and materials under extreme conditions.
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.
Multi-scale Process Modelling for Intelligent Control. Processing and manufacturing systems are inherently multi-scale in their behaviour. From the molecular scale to the enterprise-wide scale. This and other attributes of the individual models create difficulties in the design and control of such systems. This project will develop suitable multi-scale measures (metrics) for process models based on an object oriented assumption based modelling language. It will lead to enhanced intelligent contr ....Multi-scale Process Modelling for Intelligent Control. Processing and manufacturing systems are inherently multi-scale in their behaviour. From the molecular scale to the enterprise-wide scale. This and other attributes of the individual models create difficulties in the design and control of such systems. This project will develop suitable multi-scale measures (metrics) for process models based on an object oriented assumption based modelling language. It will lead to enhanced intelligent control strategies and improved operational performance through use of the most appropriate model. The work will focus on industrially important reaction and particulate processing systemsRead moreRead less