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
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0346515
Funder
Australian Research Council
Funding Amount
$507,000.00
Summary
Fluorescence Detector for the Australian National Beamline Facility. X-ray absorption spectroscopy (XAS) is an extremely important synchrotron radiation tool for determining the local structure around an X-ray absorbing atom. This has many applications in the study of materials, minerals, metal complexes, and metalloproteins and can often be used to obtain information that is not available by other techniques, because structural information can be obtained in the solid or solution state and in ....Fluorescence Detector for the Australian National Beamline Facility. X-ray absorption spectroscopy (XAS) is an extremely important synchrotron radiation tool for determining the local structure around an X-ray absorbing atom. This has many applications in the study of materials, minerals, metal complexes, and metalloproteins and can often be used to obtain information that is not available by other techniques, because structural information can be obtained in the solid or solution state and in mixtures. The current proposal is aimed at introducing new technology into the Australian National Beamline Facility that will greatly improve the quality and quantity of experiments that can be performed and extend studies into dilute solutions and protein samples.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0237664
Funder
Australian Research Council
Funding Amount
$900,000.00
Summary
High Resolution Mass Spectrometer for (MS)n Chemical Characterisation. A Fourier transform ion cyclotron resonance ("FT-ICR") mass spectrometer equipped with electrospray ionisation (ESI) plus a "benchtop" matrix assisted laser desorption ionisation time of flight (MALDI-TOF) mass spectrometer are required to support the research of ca 28 research groups, including 44 postdoctoral fellows, and 138 honours and postgraduate students. By means of its high resolution and (MS)n capabilities, the FT- ....High Resolution Mass Spectrometer for (MS)n Chemical Characterisation. A Fourier transform ion cyclotron resonance ("FT-ICR") mass spectrometer equipped with electrospray ionisation (ESI) plus a "benchtop" matrix assisted laser desorption ionisation time of flight (MALDI-TOF) mass spectrometer are required to support the research of ca 28 research groups, including 44 postdoctoral fellows, and 138 honours and postgraduate students. By means of its high resolution and (MS)n capabilities, the FT-ICR-MS will provide key structural information on a wide range of synthetic and natural chemical substances, including sequence (e.g. peptides) and fragmentation patterns, while the MALDI-TOF instrument will be used primarily for high through-put proteomic analyses.Read moreRead less
Understanding, prediction and control of polymorphism in pharmaceuticals. The proposed research will lead, through a better understanding of polymorphism, to more efficient production of pharmaceuticals and will enhance the establishment and protection of patents. The work will have flow-on in other areas such as the manufacture of pigments, dyes and explosives. The project uses methodology for the elucidation of local structure and function at the atomic to nanoscale level in which Australia is ....Understanding, prediction and control of polymorphism in pharmaceuticals. The proposed research will lead, through a better understanding of polymorphism, to more efficient production of pharmaceuticals and will enhance the establishment and protection of patents. The work will have flow-on in other areas such as the manufacture of pigments, dyes and explosives. The project uses methodology for the elucidation of local structure and function at the atomic to nanoscale level in which Australia is a world leader. The project will further enhance our standing in this field and will provide excellent research training opportunities in areas particularly pertinent to future exploitation of the Australian Synchrotron and the new Research Reactor OPAL, which open in 2007. 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
Salt, Bubbles and Life; A study of ion specificity in colloid science. A colloidal solution is a liquid that contains a finely dispersed material. The properties of these solutions are critical in many industrially important practices and in the everyday processes of life. Though not understood, it is observed that the type of salt in solution controls how the colloid behaves. Through a series of very careful experiments we seek to learn precisely how different salts influence the properties of ....Salt, Bubbles and Life; A study of ion specificity in colloid science. A colloidal solution is a liquid that contains a finely dispersed material. The properties of these solutions are critical in many industrially important practices and in the everyday processes of life. Though not understood, it is observed that the type of salt in solution controls how the colloid behaves. Through a series of very careful experiments we seek to learn precisely how different salts influence the properties of a colloidal solution. This world-leading research will enable us to improve our fundamental understanding of colloids and thereby facilitate advances in topics as diverse as enzymatic action and minerals purification, ensuring Australia remains at the forefront of science in this field.Read moreRead less
Molecules as probes of the interstellar medium. It is one of the greatest challenges in Nature is to remotely identify what is in space. Interstellar molecules are identified by their spectra, but many features in these spectra are unknown, implying that there are many more molecules in space than we know about. With a stronger understanding of space chemistry, we could predict what should be there and verify it in the lab. Conversely, identification of these features will provide the tools to u ....Molecules as probes of the interstellar medium. It is one of the greatest challenges in Nature is to remotely identify what is in space. Interstellar molecules are identified by their spectra, but many features in these spectra are unknown, implying that there are many more molecules in space than we know about. With a stronger understanding of space chemistry, we could predict what should be there and verify it in the lab. Conversely, identification of these features will provide the tools to understand interstellar chemistry. In this project we combine skills in spectroscopy and astronomy to make these molecules in the laboratory, measure their spectra and thereby identify unknown molecules in space.Read moreRead less
Linkage Infrastructure, Equipment And Facilities - Grant ID: LE0989197
Funder
Australian Research Council
Funding Amount
$225,000.00
Summary
Reaction Kinetics Analysis Facility. This proposal will establish a world-class resource to support major research efforts in a wide range of applications associated with the study of reaction mechanisms and intermediates in systems ranging from small molecules to complex polymers. This facility, which is unique in Australia and strongly builds on the broad expertise of the involved researchers at the participating institutions, will address an important need in the areas of physical-organic and ....Reaction Kinetics Analysis Facility. This proposal will establish a world-class resource to support major research efforts in a wide range of applications associated with the study of reaction mechanisms and intermediates in systems ranging from small molecules to complex polymers. This facility, which is unique in Australia and strongly builds on the broad expertise of the involved researchers at the participating institutions, will address an important need in the areas of physical-organic and physical chemistry by strengthening our capacity for cutting-edge research in reactive intermediate chemistry. The Facility will help to establish frontier technologies in the chemical sciences for building and transforming Australian industries in line with national research priorities.Read moreRead less
Surface adsorption, repulsion and attraction: A new experimental approach to surface forces. The ability to understand and manipulate the stability of finely dispersed particles (colloids) in water is essential to modern living. It is necessary in processes as diverse as water purification, minerals separation, food and paper production. The behaviour of the colloidal system can often be understood in terms of the interaction between the dispersed particles. This project aims to improve our abil ....Surface adsorption, repulsion and attraction: A new experimental approach to surface forces. The ability to understand and manipulate the stability of finely dispersed particles (colloids) in water is essential to modern living. It is necessary in processes as diverse as water purification, minerals separation, food and paper production. The behaviour of the colloidal system can often be understood in terms of the interaction between the dispersed particles. This project aims to improve our ability to predict the nature of the interaction between dispersed particles, through an understanding of the events at a particle surface during a collision with another particle. This will enable us to better understand and control real colloidal systems.Read moreRead less
Ionic Dispersion Forces in Physical Chemistry: Implications for pH, Electrochemistry, Nanoparticle Formation and Organic Synthesis. Our current understanding of charged systems in solution is deeply flawed . Existing theories are not predictive, mainly because they concentrate entirely on electrostatics. This proposal aims to partially rectify this by including the effects of previously neglected dispersion forces in a number of problems. These forces are responsible for much of the behaviou ....Ionic Dispersion Forces in Physical Chemistry: Implications for pH, Electrochemistry, Nanoparticle Formation and Organic Synthesis. Our current understanding of charged systems in solution is deeply flawed . Existing theories are not predictive, mainly because they concentrate entirely on electrostatics. This proposal aims to partially rectify this by including the effects of previously neglected dispersion forces in a number of problems. These forces are responsible for much of the behaviour seen in the following systems: the theory of electrolytes; electrochemistry pH and buffers; self energy effects in organic chemistry; and zeolite and nano-particle synthesis. The main outcome will be accurate and predictive theories for these systems.Read moreRead less