The energetics and dynamics of chemical reactions of polyatomic molecules involving multiple electronic states. This project will produce, from first principles, the first quantitatively accurate computer simulations of chemical reactions which involve several atoms and multiple electronic states. Many of the most important chemical reactions in the atmosphere (and elsewhere) involve changing both the shape of the molecules and their electronic structure. Many of these reactions are difficult to ....The energetics and dynamics of chemical reactions of polyatomic molecules involving multiple electronic states. This project will produce, from first principles, the first quantitatively accurate computer simulations of chemical reactions which involve several atoms and multiple electronic states. Many of the most important chemical reactions in the atmosphere (and elsewhere) involve changing both the shape of the molecules and their electronic structure. Many of these reactions are difficult to study in the laboratory, and consequently computer simulation is an essential component of the study of such reactions. U nderstanding how these reactions occur, and how fast they proceed, are important to our understanding of the dynamics of the atmosphere and other large scale reactors.Read moreRead less
Molecular Energies and Non-Bonded Interactions. The development of new techniques that allow non-bonded chemical interactions to be modelled and predicted reliably and accurately will allow researchers in the chemical, and pharmaceutical sciences to predict the physical and chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in molecular design within the m ....Molecular Energies and Non-Bonded Interactions. The development of new techniques that allow non-bonded chemical interactions to be modelled and predicted reliably and accurately will allow researchers in the chemical, and pharmaceutical sciences to predict the physical and chemical behaviour of moderately large molecular systems with an accuracy and efficiency that has not previously been possible. The software that will result will enable cost and time savings in molecular design within the medical and agricultural contexts.Read moreRead less
Accurate gas-surface chemistry from first principles. Many aspects of gas-surface chemistry remain unexplained, despite around 90% of industrial chemical production relying on heterogeneous catalysis. A major problem is that common simulation methods used to study gas-surface chemistry do not adequately incorporate the effect of the motion of the atoms in the solid catalyst surface, preventing accurate study of surface temperature and vibrational energy transfer effects. This project aims to de ....Accurate gas-surface chemistry from first principles. Many aspects of gas-surface chemistry remain unexplained, despite around 90% of industrial chemical production relying on heterogeneous catalysis. A major problem is that common simulation methods used to study gas-surface chemistry do not adequately incorporate the effect of the motion of the atoms in the solid catalyst surface, preventing accurate study of surface temperature and vibrational energy transfer effects. This project aims to develop methods to incorporate surface atom motion in realistic atomistic simulations of gas-surface interactions. The unexplained physics and chemistry of industrially-important catalysis will be investigated. A better understanding of the physics and chemistry of molecules reacting on catalytic surfaces has the potential to allow for improved industrial production, new functional coatings on materials and, for example, enhanced engineering of corrosion resistance.Read moreRead less
Exploitation of unusual patterns of reactivity of peptides towards radicals. Life depends on free radical reactions of peptides and proteins but, for these compounds to exist, these must be inherently resistant to radicals. This project aims to combine state-of-the-art experiment and theoretical computations to build a detailed picture of peptide and protein radical reactivity, in order to explain this paradox and resolve ambiguities regarding processes through which radical damage to peptides o ....Exploitation of unusual patterns of reactivity of peptides towards radicals. Life depends on free radical reactions of peptides and proteins but, for these compounds to exist, these must be inherently resistant to radicals. This project aims to combine state-of-the-art experiment and theoretical computations to build a detailed picture of peptide and protein radical reactivity, in order to explain this paradox and resolve ambiguities regarding processes through which radical damage to peptides occurs and is repaired. The project also aims to critically evaluate the basic concept of the fidelity of amino acid incorporation during protein biosynthesis. The results of this project could underpin the development of new strategies and therapeutics to treat human diseases, and new materials and synthetic methods to increase the utility of peptides in biotechnology.Read moreRead less
Accurate and fast quantum simulation to predict chemistry. Quantum mechanical simulation is the most accurate tool available for predicting and understanding chemical reactions. Traditional techniques for performing quantum mechanical simulations of molecular collisions and reactions cannot be applied to more than five or six atoms, meaning that it is not possible to study most chemical reactions in full detail. In this project a new technique for performing these accurate simulations, recently ....Accurate and fast quantum simulation to predict chemistry. Quantum mechanical simulation is the most accurate tool available for predicting and understanding chemical reactions. Traditional techniques for performing quantum mechanical simulations of molecular collisions and reactions cannot be applied to more than five or six atoms, meaning that it is not possible to study most chemical reactions in full detail. In this project a new technique for performing these accurate simulations, recently invented at the Australian National University and allowing the study of much larger systems, will be developed and applied to important outstanding problems in chemical dynamics, ranging from roaming in formaldehyde to atom migration in proteins.Read moreRead less
The Southern Ocean boundary layer: winds, turbulence, sea spray and clouds. Both satellite products and climate models have large biases in the energy and water budgets over the Southern Ocean (SO). This is a direct consequence of a poor understanding of the structure and dynamics of the SO atmospheric boundary layer, which has arisen from an inability to make the necessary observations in this harsh environment. Due to the availability of new Australian research infrastructure, large steps forw ....The Southern Ocean boundary layer: winds, turbulence, sea spray and clouds. Both satellite products and climate models have large biases in the energy and water budgets over the Southern Ocean (SO). This is a direct consequence of a poor understanding of the structure and dynamics of the SO atmospheric boundary layer, which has arisen from an inability to make the necessary observations in this harsh environment. Due to the availability of new Australian research infrastructure, large steps forward are now possible with modest investment. This project will conduct and combine observations from the recently acquired marine vessel, RV Investigator, and the collocated airborne and surface observations to understand the structure and evolution of the unique, pristine SO boundary layer and to evaluate satellites and climate models.Read moreRead less
Southern Ocean aerosols: sources, sinks and impact on cloud properties. This project aims to provide fundamental process-level understanding of atmospheric aerosol processes over the Southern Ocean, a region that has a profound influence on the Australian and global climate and where climate models perform poorly. Comprehensive observations during 3 Southern Ocean voyages and land-based measurements will enhance our knowledge of aerosols and cloud formation in that region and provide much-needed ....Southern Ocean aerosols: sources, sinks and impact on cloud properties. This project aims to provide fundamental process-level understanding of atmospheric aerosol processes over the Southern Ocean, a region that has a profound influence on the Australian and global climate and where climate models perform poorly. Comprehensive observations during 3 Southern Ocean voyages and land-based measurements will enhance our knowledge of aerosols and cloud formation in that region and provide much-needed data for improving global climate models. Expected outcomes include more accurate seasonal and latitudinal representations of Southern Ocean aerosol populations, properties and sources. The main benefit includes improvements in weather forecasting and future climate projection for Australia and the Southern Hemisphere.Read moreRead less
GBR as a significant source of climatically relevant aerosol particles. Every cloud drop is formed from a microscopic aerosol particle, known as a cloud condensation nuclei (CCN). In unpolluted environments the CCN particles originate from biogenic sources. Determining the magnitude and driving factors of biogenic aerosol production in different ecosystems is crucial to the development and improvement of climate models. This project aims to determine the mechanisms of new particle production fro ....GBR as a significant source of climatically relevant aerosol particles. Every cloud drop is formed from a microscopic aerosol particle, known as a cloud condensation nuclei (CCN). In unpolluted environments the CCN particles originate from biogenic sources. Determining the magnitude and driving factors of biogenic aerosol production in different ecosystems is crucial to the development and improvement of climate models. This project aims to determine the mechanisms of new particle production from one of the biggest ecosystems in Australia, the Great Barrier Reef. It is expected that the project will establish whether marine aerosol along the Queensland coast is coral-derived and show that this aerosol can affect the CCN concentration and therefore cloud formation and the hydrological cycle.Read moreRead less
The changing relationship between the South Asian and Australian Monsoon in a warming world. The success or failure of the Australian and South Asian Monsoons can mean the difference between prosperity and severe hardship in the affected regions. This project will help to understand the causes of the monsoon variability, both natural and human-induced, and what the future might have in store.
Cloudiness over the Southern Ocean: reducing a key knowledge gap and source of climate model uncertainty. Southern Ocean clouds are key ingredients of the global climate system and yet are only poorly understood and poorly represented in climate models. Through the use of advanced observational analysis techniques this research will provide a deep understanding of key Southern Ocean cloud regimes and improve their representation in models.