Voids in molecular crystals: Novel computational approaches to their characterization, physicochemical nature, and influence on bulk properties. Key to the research objectives is further development of our own innovative software and techniques, now used by hundreds of researchers worldwide for the visualization and exploration of the structure and properties of molecular crystals. Through involvement of postdoctoral fellows and PhD students in an international collaborative research program inv ....Voids in molecular crystals: Novel computational approaches to their characterization, physicochemical nature, and influence on bulk properties. Key to the research objectives is further development of our own innovative software and techniques, now used by hundreds of researchers worldwide for the visualization and exploration of the structure and properties of molecular crystals. Through involvement of postdoctoral fellows and PhD students in an international collaborative research program involving a synergy between software development and visualization, and sophisticated modelling of the detailed nature of molecular crystals, the project contributes directly to producing researchers familiar with state-of-the-art theoretical and computational techniques, and well equipped to match the needs of one of the nation's articulated research priorities.Read moreRead less
Mapping the family tree of carbon nanostructures: investigation of nanoscrolls and herringbones. New avenues of research in carbon science will be explored by defining a family tree of carbon nanostructures showing the relationship between forms. This project will investigate the properties of poorly unexplored relatives of the family; the results have the potential to impact on the choice of a material for a given application.
Physical processes in complex coastal reef environments: the dynamics of wave- and tide-dominated systems. Coastal reefs are ubiquitous features of Australia's coastline, yet the dynamics controlling water motion on reefs still remain poorly understood. This project will significantly advance our understanding of coastal processes within reef environments, thus improving predictions of the impacts of extreme storms and climate change on our coasts.
Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies ....Quantum chemical methods: From wavefunction to density functional theory. This project aims to address a major challenge in quantum chemistry - how to extend the applicability of high-level quantum chemical methods to larger molecules. High-level quantum chemical methods can consistently obtain reliable thermochemical and kinetic data, but due to their steep computational cost, they are only applicable to relatively small molecules. The project expects to introduce new concepts and methodologies that build on recent breakthrough research in the field of ab initio computational chemistry. The new methods should be capable of energetic predictions of unprecedented accuracy for relatively large systems across the Periodic Table and will be used for the development of better density functional theory procedures.Read moreRead less
Robust Reformulation Methods. Many decision problems in engineering, business and economics are modeled as nonlinear continuous optimization problems. Often these are made difficult by the existence of constraints. In this project, we reformulate such problems as constrained nonsmooth equations, rather than optimization problems, and develop generalized Newton and quasi-Newton methods for solving them. The expected outcomes of this project include a systematic theory of reformulation methods, ....Robust Reformulation Methods. Many decision problems in engineering, business and economics are modeled as nonlinear continuous optimization problems. Often these are made difficult by the existence of constraints. In this project, we reformulate such problems as constrained nonsmooth equations, rather than optimization problems, and develop generalized Newton and quasi-Newton methods for solving them. The expected outcomes of this project include a systematic theory of reformulation methods, and robust and efficient algorithms for solving some important nonlinear continuous optimization problems. There is high potential for applications in engineering, business and finance.Read moreRead less
Simulation of ligand binding-induced conformational changes in biological systems. This project is focused on the development of a methodology that will allow using molecular dynamics simulations to study fundamental biochemical reactions. The benefits to the Australian community are two fold: i) the software developed will be made available to the whole scientific community through peer-reviewed publication. Australian researchers will have the possibility to exploit the software in advance thr ....Simulation of ligand binding-induced conformational changes in biological systems. This project is focused on the development of a methodology that will allow using molecular dynamics simulations to study fundamental biochemical reactions. The benefits to the Australian community are two fold: i) the software developed will be made available to the whole scientific community through peer-reviewed publication. Australian researchers will have the possibility to exploit the software in advance through collaborations with our research group. ii) During this collaboration Australian PhD students will have the opportunity to spend a few months overseas to learn about the most advanced computational techniques and interact with top researchers in the computational chemistry field.Read moreRead less
Modelling the structure of Australian wool auction prices. Australian wool auction ($3.5-4 billions per year) is an on-going process. The prices paid in this auction market are used by the Australian production and service sectors to identify the quality preferences the international retail markets and the intermediate processors. The proposed research will optimise the information that can be extracted and used by these sectors in the production and distribution of the raw wool clip. A two- ....Modelling the structure of Australian wool auction prices. Australian wool auction ($3.5-4 billions per year) is an on-going process. The prices paid in this auction market are used by the Australian production and service sectors to identify the quality preferences the international retail markets and the intermediate processors. The proposed research will optimise the information that can be extracted and used by these sectors in the production and distribution of the raw wool clip. A two-stages algorithm in tree-based regression will be developed. The project will provide a challenge environment to train a Ph.D. student in agriculture modelling and optimisation.Read moreRead less
Learning to predict polymorphism through simulation of nucleation and nanoparticle evolution. Many substances are capable of exhibiting a myriad of different structures despite having the same composition. This behaviour can have a significant impact on the production of new pharmaceuticals, since the sudden appearance of a new form can lead to instant withdrawal of the drug. By understanding how different forms grow, rather than focusing on just the stability of the product, this research will ....Learning to predict polymorphism through simulation of nucleation and nanoparticle evolution. Many substances are capable of exhibiting a myriad of different structures despite having the same composition. This behaviour can have a significant impact on the production of new pharmaceuticals, since the sudden appearance of a new form can lead to instant withdrawal of the drug. By understanding how different forms grow, rather than focusing on just the stability of the product, this research will lead to more reliable prediction of how pharmaceutical molecules might assemble. The same technology will potentially have impacts in many areas of nanoscience through improvements in efficiency, including the production of minerals, desalination and undersea gas recovery.Read moreRead less
Unique Chemistry from Radioactive Decay in the Solid-State. Australia is an important member of the international nuclear fuel cycle. It holds one-third of the world's uranium reserves and is a major player in the development of technology for immobilizing radioactive waste. We will use computer simulation to answer a very important question which is extremely difficult to study experimentally: How does radioactive decay inside a solid change the chemistry of the material over time? Not only wil ....Unique Chemistry from Radioactive Decay in the Solid-State. Australia is an important member of the international nuclear fuel cycle. It holds one-third of the world's uranium reserves and is a major player in the development of technology for immobilizing radioactive waste. We will use computer simulation to answer a very important question which is extremely difficult to study experimentally: How does radioactive decay inside a solid change the chemistry of the material over time? Not only will our study improve nuclear waste storage, it will also reveal how in-situ chemical change creates new kinds of solids which cannot be made by conventional means. These solids can exhibit unusual and useful behaviour; this project provides the first investigation of this unexplored technological niche.Read moreRead less
Computer simulation of DNA biochips. The DNA biochip technology has been a major breakthrough in cell biology and clinical analysis. Companies in Australia and in the rest of the world are now developing biochips for genome sequencing and point-of-care diagnosis. DNA biochips have the potential to provide simple, fast and accurate clinical analysis, thus enhancing the efficiency of medical treatments and reducing the costs of health care.
The structural properties of the immobilized DNA are cri ....Computer simulation of DNA biochips. The DNA biochip technology has been a major breakthrough in cell biology and clinical analysis. Companies in Australia and in the rest of the world are now developing biochips for genome sequencing and point-of-care diagnosis. DNA biochips have the potential to provide simple, fast and accurate clinical analysis, thus enhancing the efficiency of medical treatments and reducing the costs of health care.
The structural properties of the immobilized DNA are critical for determining the DNA chip sensitivity and efficiency. A fundamental understanding of the molecular interactions at the surface of a biochip is therefore not only relevant for the scientific community, but can have direct implications for the design of improved DNA chips.Read moreRead less