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
Discovery Early Career Researcher Award - Grant ID: DE150100169
Funder
Australian Research Council
Funding Amount
$319,000.00
Summary
Robust methods for solving integral equations in science and engineering. Robust, efficient numerical algorithms will be developed to solve a fundamental class of equations common in engineering, chemistry and biology. Equations describing wave phenomena in acoustics, ultrasonics and antenna design and equations describing electrostatic interactions between charge moieties in proteins and DNA as well as drug-substrate interactions are formulated as boundary integral equations. This is an efficie ....Robust methods for solving integral equations in science and engineering. Robust, efficient numerical algorithms will be developed to solve a fundamental class of equations common in engineering, chemistry and biology. Equations describing wave phenomena in acoustics, ultrasonics and antenna design and equations describing electrostatic interactions between charge moieties in proteins and DNA as well as drug-substrate interactions are formulated as boundary integral equations. This is an efficient reduction of 3D problems to 2D but at the expense of having to deal with numerical singularities. This project aims to remove such long existing theoretical difficulties and the outcome will be general and flexible open source software solutions that will be freely available to handle such fundamental problems.Read moreRead less
New Approaches to Modelling and Analysing Long-Memory Random Processes. The project aims to develop new approaches using infinite-dimensional Markov processes to solving important long-standing problems from the theory of long memory random processes and their applications. It aims to: construct a class of new representations of random processes; derive inequalities for the key numerical characteristics; and, devise and investigate numerical methods for computing the characteristics and for perf ....New Approaches to Modelling and Analysing Long-Memory Random Processes. The project aims to develop new approaches using infinite-dimensional Markov processes to solving important long-standing problems from the theory of long memory random processes and their applications. It aims to: construct a class of new representations of random processes; derive inequalities for the key numerical characteristics; and, devise and investigate numerical methods for computing the characteristics and for performing statistical inference on the long memory models. The accuracy of numerical approximations will be analysed using simulations on supercomputers. Expected outcomes include models and results of practical importance with applications such as intrusion detection problems, cell motility for biological data and telecommunication.Read moreRead less
Advanced simulation methods for the coupled solar interior and atmosphere. This project aims to develop numerical methods for complex magnetohydrodynamic simulations able to handle sharp and dynamically evolving inhomogeneities, spherical geometries, and dramatic variations in density and wave speed across the simulation domain. The project plans to develop these methods within the context of solar wave processes, which are fundamental to the transfer of energy from the sun’s interior to its out ....Advanced simulation methods for the coupled solar interior and atmosphere. This project aims to develop numerical methods for complex magnetohydrodynamic simulations able to handle sharp and dynamically evolving inhomogeneities, spherical geometries, and dramatic variations in density and wave speed across the simulation domain. The project plans to develop these methods within the context of solar wave processes, which are fundamental to the transfer of energy from the sun’s interior to its outer atmosphere, to the acceleration of the solar wind that rushes past the Earth continually, and to solar activity in general. This would provide the best available modelling of how the sun's atmosphere works, with direct implications for how the Earth's space environment is determined by solar storms and eruptions.Read moreRead less
Coordination networks based on carbonate and related ions. The very familiar carbonate ion will be put to use to generate a very unfamiliar family of new coordination polymers with geometries and topologies of fundamental structural significance. Carbonate's ability to bring associated metal centres into close communication may lead to unusual and possibly useful electrical, magnetic and catalytic properties. The ability to deliberately engineer specifically targeted coordination polymers with ....Coordination networks based on carbonate and related ions. The very familiar carbonate ion will be put to use to generate a very unfamiliar family of new coordination polymers with geometries and topologies of fundamental structural significance. Carbonate's ability to bring associated metal centres into close communication may lead to unusual and possibly useful electrical, magnetic and catalytic properties. The ability to deliberately engineer specifically targeted coordination polymers with predetermined properties or functions would make possible diverse applications of great practical value; the project will contribute significantly to the basis for such capabilities leading to ?designer materials? of the future.Read moreRead less
Coordination Networks and Supramolecules with Chemically Active Reaction Sites. Supramolecular chemistry and crystal engineering are two related areas of chemistry which examine the way molecules can come together to form larger structures. Usually, however, the aggregations formed are chemically inert, limiting the scope of their potential applications. This project aims to design and synthesise such assemblies that are capable of actively participating in chemical reactions after assembly. The ....Coordination Networks and Supramolecules with Chemically Active Reaction Sites. Supramolecular chemistry and crystal engineering are two related areas of chemistry which examine the way molecules can come together to form larger structures. Usually, however, the aggregations formed are chemically inert, limiting the scope of their potential applications. This project aims to design and synthesise such assemblies that are capable of actively participating in chemical reactions after assembly. The realisation of these aims will give new routes to the production of new catalysts (analogous to enzymes in biological systems), nanoscale molecular sieves, molecular sensors, or materials that show unusual host-guest chemistryRead moreRead less
Coordination Networks and Supramolecules with Potential Post-Assembly Chemical Activity. Two areas of chemistry currently receiving a great deal of attention are supramolecular chemistry and crystal engineering. However, in the majority of these systems, once synthesised the assemblies are chemically inert. This project aims to assemble supramolecules and coordination polymers which are capable of actively participating in chemical reactions. Such systems show potential as new heterogeneous or h ....Coordination Networks and Supramolecules with Potential Post-Assembly Chemical Activity. Two areas of chemistry currently receiving a great deal of attention are supramolecular chemistry and crystal engineering. However, in the majority of these systems, once synthesised the assemblies are chemically inert. This project aims to assemble supramolecules and coordination polymers which are capable of actively participating in chemical reactions. Such systems show potential as new heterogeneous or homogeneous catalysts, selective molecular sieves, or show unusual host-guest chemistry. Techniques developed will provide a means by which present homogeneous catalysts used widely in industry could be converted into heterogeneous species. This would have many benefits, including improved recovery and re-use of catalysts.Read moreRead less
Advanced Materials constructed from 'Nanoballs' and Variable Length Ligands. Novel types of porous materials will be made using a revolutionary new way to connect metal ions. Remarkable nanometer sized molecules ('nanoballs') will be investigated for their unprecedented variety of useful properties. As well as advancing our understanding of the science of advanced materials, this project will have application in areas such as hydrogen and methane storage, trapping of greenhouse gases such as car ....Advanced Materials constructed from 'Nanoballs' and Variable Length Ligands. Novel types of porous materials will be made using a revolutionary new way to connect metal ions. Remarkable nanometer sized molecules ('nanoballs') will be investigated for their unprecedented variety of useful properties. As well as advancing our understanding of the science of advanced materials, this project will have application in areas such as hydrogen and methane storage, trapping of greenhouse gases such as carbon dioxide, molecular sensing, catalysis, and information storage.Read moreRead less
Coordination Polymers and Oligomers. Routes are proposed to real chemical examples of both finite nets (polyhedral cages) and infinite nets (coordination polymers); very similar synthetic strategies are to be used in both areas. The icosahedral cages proposed including the unknown C60N60 are without precedent. If they can be made they will rival or surpass the fullerenes in impact and in potential applications. The ability to deliberately engineer specifically targetted coordination polymers wit ....Coordination Polymers and Oligomers. Routes are proposed to real chemical examples of both finite nets (polyhedral cages) and infinite nets (coordination polymers); very similar synthetic strategies are to be used in both areas. The icosahedral cages proposed including the unknown C60N60 are without precedent. If they can be made they will rival or surpass the fullerenes in impact and in potential applications. The ability to deliberately engineer specifically targetted coordination polymers with predetermined properties or functions would make possible diverse applications of great practical value; the project will contribute significantly to the basis for such capablities leading to "designer materials" of the future.Read moreRead less