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
Investigation and Prediction of the Novel Properties of Dendrimers. Dendrimers are a new class of highly branched polymers, which have, until now, been difficult to characterise by conventional means. This project will develop and apply molecular simulation techniques to reveal the chemical and physical properties of dendrimers and their interactions with other molecules. These novel molecules potentially have beneficial applications to areas such as drug delivery and electronic materials. Th ....Investigation and Prediction of the Novel Properties of Dendrimers. Dendrimers are a new class of highly branched polymers, which have, until now, been difficult to characterise by conventional means. This project will develop and apply molecular simulation techniques to reveal the chemical and physical properties of dendrimers and their interactions with other molecules. These novel molecules potentially have beneficial applications to areas such as drug delivery and electronic materials. The outcome of this work will assist in the exploitation of this beneficial application and will provide the basis for efficient processing.Read moreRead less
Photodissociation Dynamics of Radicals and Molecules. Photodissociation dynamics involves studying fundamental chemical processes that underpin all chemical reactivity. We address three of the important unanswered questions in this field: i) how do the lessons learned from small molecules transfer to larger molecules? ii) can one control chemical reactivity by selecting specific states of the reactant?; and iii) are the dynamics of radicals fundamentally different to stable molecules? We wi ....Photodissociation Dynamics of Radicals and Molecules. Photodissociation dynamics involves studying fundamental chemical processes that underpin all chemical reactivity. We address three of the important unanswered questions in this field: i) how do the lessons learned from small molecules transfer to larger molecules? ii) can one control chemical reactivity by selecting specific states of the reactant?; and iii) are the dynamics of radicals fundamentally different to stable molecules? We will combine expertise in large molecule spectroscopy and photodissociation dynamics with technology in radical production to provide insight into these fundamental questions. Photodissociation dynamics is firmly embedded in photon science and technology.Read moreRead less
The geochemistry of trace elements with variable oxidation states. The understanding of many earth processes is based upon an interpretation of differences in the relative abundance and/or distribution of elements which occur in more than one oxidation state. However, the redox states that control the geochemical behaviour of an element in a melt are not necessarily retained on cooling. This work aims to determine the oxidation states of geologically important elements, in situ under magmatic ....The geochemistry of trace elements with variable oxidation states. The understanding of many earth processes is based upon an interpretation of differences in the relative abundance and/or distribution of elements which occur in more than one oxidation state. However, the redox states that control the geochemical behaviour of an element in a melt are not necessarily retained on cooling. This work aims to determine the oxidation states of geologically important elements, in situ under magmatic conditions, using XANES spectroscopy. The results will allow geological signatures to be correctly interpreted and allow models for topics ranging from ancient mantle temperatures to rates of melt migration to be better constrained.Read moreRead less
Molecular Probes for Bio-Metals. The nutrient trace metals are essential to life. Problems with the metabolism of iron, copper and zinc are associated with neuro-degenerative diseases such as Alzheimer's, Parkinson's and CJD (Creutzfeldt-Jakob disease). This proposal will develop molecular probes for detection of iron, zinc, copper, manganese and nickel within biological cells. The work will allow examination of the molecular roles of these bio-metals in unprecedented detail and lead to a bette ....Molecular Probes for Bio-Metals. The nutrient trace metals are essential to life. Problems with the metabolism of iron, copper and zinc are associated with neuro-degenerative diseases such as Alzheimer's, Parkinson's and CJD (Creutzfeldt-Jakob disease). This proposal will develop molecular probes for detection of iron, zinc, copper, manganese and nickel within biological cells. The work will allow examination of the molecular roles of these bio-metals in unprecedented detail and lead to a better understanding of their roles in normal metabolism and in disease.Read moreRead less
Energetics and dynamics of solvated biologically relevant molecules using liquid microjet and ion imaging technologies. The shape of many biomolecules in solution plays a critical role in determining their biological activity and function. It is known that the bonds that form between the biomolecules and the water solvent control this shape. However, very little is known about the strength and structure of these bonds at different sites around the biomolecule. Many experiments have informed u ....Energetics and dynamics of solvated biologically relevant molecules using liquid microjet and ion imaging technologies. The shape of many biomolecules in solution plays a critical role in determining their biological activity and function. It is known that the bonds that form between the biomolecules and the water solvent control this shape. However, very little is known about the strength and structure of these bonds at different sites around the biomolecule. Many experiments have informed us about the strength of the bonds, others have told us where the bonds occur. This project will provide both pieces of information for the first time, allowing us to better understand, and therefore control, biological function. This work will assist in the development of new biotechnology processes, especially in the emerging area of proteomics.Read moreRead less
Laser Spectroscopic Studies of Non-Covalent Solute-Solvent Interactions Involving Non-Volatile Biomolecules in the Gas Phase. Solute-solvent interactions play a critical role in determining whether or not many biomolecules display biological activity in solution. Making use of our novel liquid microjet injection technology, we will generate micro-solvated gas phase biomolecules by rapid laser desorption from the surface of a liquid jet (here, micro-solvation describes up to ~10 solvent molecule ....Laser Spectroscopic Studies of Non-Covalent Solute-Solvent Interactions Involving Non-Volatile Biomolecules in the Gas Phase. Solute-solvent interactions play a critical role in determining whether or not many biomolecules display biological activity in solution. Making use of our novel liquid microjet injection technology, we will generate micro-solvated gas phase biomolecules by rapid laser desorption from the surface of a liquid jet (here, micro-solvation describes up to ~10 solvent molecules attached to a solute). Following desorption, laser spectroscopy will be used to directly characterise the non-volatile biomolecular solute-solvent topography. This project will create a new application of laser science to study biophysical and biochemical processes that remain difficult, if not impossible, to explore using traditional techniques.Read moreRead less
Roaming around the Transition State: A New Mechanism of Chemical Reactions. Gas-phase reaction mechanisms are at the core of some of the most important problems facing Australia at present: atmospheric models for CO2 are central to climate change; models of isotope exchange are essential to learn about past climates from Antarctic ice cores; and models of combustion are used to optimise energy efficiency. The mechanisms used in these models rely on accurate chemistry. A newly discovered chemica ....Roaming around the Transition State: A New Mechanism of Chemical Reactions. Gas-phase reaction mechanisms are at the core of some of the most important problems facing Australia at present: atmospheric models for CO2 are central to climate change; models of isotope exchange are essential to learn about past climates from Antarctic ice cores; and models of combustion are used to optimise energy efficiency. The mechanisms used in these models rely on accurate chemistry. A newly discovered chemical mechanism has the potential to change many of the reactions that we currently use in these chemical models. This project will determine how important this new mechanism is, and what its impact is on gas-phase reaction models.Read moreRead less
Redox processes in Bayer liquors. Alumina, and the aluminium produced from it, are amongst Australia's most important mineral commodities, earning about $8 billion p.a. in exports. However, ongoing technological improvements are needed for Australian producers to remain globally competitive. This project addresses a key problem in alumina production - the behaviour of organic impurities - which will help to increase industrial productivity and reduce energy consumption. Insights gained from this ....Redox processes in Bayer liquors. Alumina, and the aluminium produced from it, are amongst Australia's most important mineral commodities, earning about $8 billion p.a. in exports. However, ongoing technological improvements are needed for Australian producers to remain globally competitive. This project addresses a key problem in alumina production - the behaviour of organic impurities - which will help to increase industrial productivity and reduce energy consumption. Insights gained from this research will also minimize the environmental and occupational health impacts of various process emissions, making the industry more sustainable.Read moreRead less
Operating Mechanisms and Dynamics of Molecular Motors. This project will enhance the nation's expertise in nanotechnology which is emerging as an important enabling technology for the creation of sophisticated novel materials. It is in the national interest to be at the forefront of this field because of its great potential for economic advantage such as the creation of new valued-added export industries based on "bottom-up" fabrication.