Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linea ....Use of Interval Arithmetic and GRID Computing in Computational Molecular Science: Bounding Errors and Locating Global Minima. Catastrophic failure of the Ariane 5 rocket in 1996 and the inability of Patriot missile systems to reach their targets during the 1991 Gulf war were both attributed to numerical computing errors. Less dramatic, but in a similar vein, this project aims to study the numerical stability of contemporary computational molecular science applications. The focus will be on linear scaling electronic structure codes, methods that are critical to the study of nano- and bio-materials, and are therefore of great importance to our economic future and medical well being. The project will build expertise within Australia in the area of interval arithmetic, an area that is currently poorly represented.Read moreRead less
Modelling of multiscale systems in engineering and science supports large-scale equation-free simulations and analysis. A persistent feature of complex systems in engineering and science is the emergence of macroscopic, coarse grained, coherent behaviour from the interactions of microscopic agents (molecules, cells) and with their environment. In current modeling, ranging from ecology to materials science, the underlying microscopic mechanisms are known, but the closures to translate microscale ....Modelling of multiscale systems in engineering and science supports large-scale equation-free simulations and analysis. A persistent feature of complex systems in engineering and science is the emergence of macroscopic, coarse grained, coherent behaviour from the interactions of microscopic agents (molecules, cells) and with their environment. In current modeling, ranging from ecology to materials science, the underlying microscopic mechanisms are known, but the closures to translate microscale knowledge to a system level macroscopic description are rarely available in closed form. Our novel, equation free, computational methodologies will circumvent this stumbling block, and promises to radically change the modeling, exploration and understanding of complex system behavior. We continue to develop this powerful computational methodology. Read moreRead less
Optimum design of controlled drug delivery systems. Controlled drug delivery systems are ideal to achieve localised release of drugs at an effective rate for a prolonged period. They have the merit of optimising drug absorption by a body, relieving patients from frequent administration and high dosage of drugs which often result in drug wastage, patients' inconvenience and more importantly the side effects that can be fatal. The success of this project will (1) enhance the Australia pharmaceutic ....Optimum design of controlled drug delivery systems. Controlled drug delivery systems are ideal to achieve localised release of drugs at an effective rate for a prolonged period. They have the merit of optimising drug absorption by a body, relieving patients from frequent administration and high dosage of drugs which often result in drug wastage, patients' inconvenience and more importantly the side effects that can be fatal. The success of this project will (1) enhance the Australia pharmaceutical industry's competitiveness in the global market, (2) provide good medication for the treatment of various diseases, promoting good health of Australians, (3) lead to new mathematical models and solutions that are also applicable to such fields as resources and environmental systems.Read moreRead less