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.
Functional Materials from Weakly-Structured Self-Assembly Fluids. This project seeks to understand how mixtures of simple molecules can form complex structured liquids. Such mixtures occur widely both in nature and industrial settings. By using an approach combining new, high-resolution experimental techniques with computer modelling, it is expected that a detailed picture of molecular arrangements in these liquids will be obtained, allowing the relationship between composition, structure and pr ....Functional Materials from Weakly-Structured Self-Assembly Fluids. This project seeks to understand how mixtures of simple molecules can form complex structured liquids. Such mixtures occur widely both in nature and industrial settings. By using an approach combining new, high-resolution experimental techniques with computer modelling, it is expected that a detailed picture of molecular arrangements in these liquids will be obtained, allowing the relationship between composition, structure and properties to be understood for the first time. The new understanding of molecular arrangements within liquids may be used to design new solvents for chemical synthesis and catalysis, new food, personal care and pharmaceutical formulations, and new, smart materials that change their properties under external stimulus.Read moreRead less
Hofmeister at work. Implementation of a paradigm shift in physical chemistry. Standard tools of measurement in environmental, industrial, colloid, nano and biosciences rest on classical theories which have been shown to be badly flawed. The faults have been remedied to give a new, predictive and usable foundation that amounts to a paradigm shift of immediate importance to many applications.
Algorithms for multi-scale problems in science and engineering. This project aims to develop theoretical formulations and algorithms for modelling fundamental problems in molecular electrostatics, dispersion force theory, acoustics and electromagnetic scattering in applications where current approaches may be useless. Many engineering applications, from microelectronics to bioengineering devices, need to operate across dimensions from a few millimetres down to a million times smaller. This large ....Algorithms for multi-scale problems in science and engineering. This project aims to develop theoretical formulations and algorithms for modelling fundamental problems in molecular electrostatics, dispersion force theory, acoustics and electromagnetic scattering in applications where current approaches may be useless. Many engineering applications, from microelectronics to bioengineering devices, need to operate across dimensions from a few millimetres down to a million times smaller. This large range of length scales means traditional modelling tools and computational techniques will rapidly become intractable. This project will meet this need to strengthen the Australian technological skill base and contribute to innovations in areas ranging from bioengineering to nanotechnology.Read moreRead less
Modelling of soft multi-scale systems. This project develops realistic physical models and efficient computational methods as the platform technology for giving highly accurate predictions of the complex behaviour of soft deformable systems. The outcomes will add to our understanding of the mechano-biology of living cells and artificial soft body tissues, the cellular uptake of nutrients and drugs, the energy-efficient processing of high value pharmaceutical emulsions and the design of functiona ....Modelling of soft multi-scale systems. This project develops realistic physical models and efficient computational methods as the platform technology for giving highly accurate predictions of the complex behaviour of soft deformable systems. The outcomes will add to our understanding of the mechano-biology of living cells and artificial soft body tissues, the cellular uptake of nutrients and drugs, the energy-efficient processing of high value pharmaceutical emulsions and the design of functional polymers and proteins using molecular models. The new knowledge will advance the frontier of material design and characterisation of soft complex materials.Read moreRead less
A study of some physical properties of concentrated salt solutions. The foam we see on the sea shore is caused by the effects of salt in seawater and is one example of the unusual properties of water. These effects can be applied to understand and improve several important processes, such as, boiling, desalination and the precipitation of fine particles from concentrated salt solutions.
Electronic and Optical Properties of Doped Titanium Dioxide. Titanium dioxide, is widely used as a white pigment, owing to its high refractive index, second, only after diamond. Yellowing of rutile pigment particles, observed on prolonged exposure to sunlight, is a serious problem that pigment manufacturers would like to overcome. It is proposed that aluminium-doping of rutile limits this discolouration by altering the electronic structure of the rutile particles. This project seeks to identify ....Electronic and Optical Properties of Doped Titanium Dioxide. Titanium dioxide, is widely used as a white pigment, owing to its high refractive index, second, only after diamond. Yellowing of rutile pigment particles, observed on prolonged exposure to sunlight, is a serious problem that pigment manufacturers would like to overcome. It is proposed that aluminium-doping of rutile limits this discolouration by altering the electronic structure of the rutile particles. This project seeks to identify the specific electronic cause of the yellowing process, the nature of the Al defect,it's effect on the electronic structure of rutile, and the electronic perturbations that may occur when other dopants are used.Read moreRead less
A reliable physical model of molecular motion in crystals. The scientific benefits would flow, in the first instance, to the large national and international communities of scientists whose research makes use of the results of X-ray diffraction experiments. Applications of the research to amino acids and peptides will benefit investigations into the structure and molecular dynamics of biological systems, including proteins and enzymes. Studies of charge densities in crystals will obtain a standa ....A reliable physical model of molecular motion in crystals. The scientific benefits would flow, in the first instance, to the large national and international communities of scientists whose research makes use of the results of X-ray diffraction experiments. Applications of the research to amino acids and peptides will benefit investigations into the structure and molecular dynamics of biological systems, including proteins and enzymes. Studies of charge densities in crystals will obtain a standard tool for improved modelling of molecular motion, resulting in physically more realistic charge density functions, and hence greater insight into the relationship between properties of crystals and their constituent molecules.Read moreRead less
Novel Photo-Catalysts for Water Oxidation: Linking Nature to New Technologies. Photosynthesis is the catalytic process used by biology to convert the sun's light into energy. This project aims to mimic photosynthesis with cheap and robust molecules. The approach has great potential for development of renewable energy production and benign industrial chemical processes. The project will bring Australia to the international forefront of this field. It will provide excellent research training in a ....Novel Photo-Catalysts for Water Oxidation: Linking Nature to New Technologies. Photosynthesis is the catalytic process used by biology to convert the sun's light into energy. This project aims to mimic photosynthesis with cheap and robust molecules. The approach has great potential for development of renewable energy production and benign industrial chemical processes. The project will bring Australia to the international forefront of this field. It will provide excellent research training in a range of scientific skills for Australian research students. Read moreRead less
Carbon dioxide conversion over nanostructured mixed metal catalysts. Nanocatalysts are particles of very small size that have the ability to accelerate chemical reactions. This project will develop nanocatalysts to convert carbon dioxide into other small molecules to provide new options for managing greenhouse gas emissions.