Investigation and Prediction of the Novel Properties of Dendrimers. Dendrimers are a new class of highly branched polymers, which have, until now, been difficult to characterise by conventional means. This project will develop and apply molecular simulation techniques to reveal the chemical and physical properties of dendrimers and their interactions with other molecules. These novel molecules potentially have beneficial applications to areas such as drug delivery and electronic materials. Th ....Investigation and Prediction of the Novel Properties of Dendrimers. Dendrimers are a new class of highly branched polymers, which have, until now, been difficult to characterise by conventional means. This project will develop and apply molecular simulation techniques to reveal the chemical and physical properties of dendrimers and their interactions with other molecules. These novel molecules potentially have beneficial applications to areas such as drug delivery and electronic materials. The outcome of this work will assist in the exploitation of this beneficial application and will provide the basis for efficient processing.Read moreRead less
Modelling of Adsorption Dynamics in Microporous Adsorbents Using Fractional Order Diffusion Equations. This project investigates the use of fractional order diffusion equations in modelling adsorption dynamics in microporous carbons. The long tail behaviour of adsorption processes cannot be readily explained by the classical second order Fickian model, and makes adsorption a candidate for the use of fractional order diffusion equations that have the potential to model such features. In the pre ....Modelling of Adsorption Dynamics in Microporous Adsorbents Using Fractional Order Diffusion Equations. This project investigates the use of fractional order diffusion equations in modelling adsorption dynamics in microporous carbons. The long tail behaviour of adsorption processes cannot be readily explained by the classical second order Fickian model, and makes adsorption a candidate for the use of fractional order diffusion equations that have the potential to model such features. In the present project we shall develop suitable numerical techniques for solving the fractional order diffusion model, and apply these to the interpretation of experimental kinetic data. The outcome will be an improved model of adsorption dynamics considering the fractal nature of the solid.Read moreRead less
Development of an Adjustable Porphyrin-based Molecular Platform for Nanotechnology Applications. Nanotechnology, the art of molecular control, is often heralded as the next industrial revolution. For this to be realised, the construction of useful devices will require precise control at the molecular level. Our control is realised through a process called self-assembly which means that the once the components of the device are correctly designed, the device will simply be able to put itself tog ....Development of an Adjustable Porphyrin-based Molecular Platform for Nanotechnology Applications. Nanotechnology, the art of molecular control, is often heralded as the next industrial revolution. For this to be realised, the construction of useful devices will require precise control at the molecular level. Our control is realised through a process called self-assembly which means that the once the components of the device are correctly designed, the device will simply be able to put itself together. This research will use nature's light harvesting elements, namely porphyrins, and our ability to precisely control their position with respect to each other to build new, more efficient solar cells.Read moreRead less
Development of constitutive models for concentrated suspensions via particle-level simulations. The outcome of this work will be a comprehensive theoretical framework by which accurate microstructural information is distilled into a macro-scale constitutive model of particulate suspensions, readily useable for modelling of practical industrial applications. This work will have a direct impact on the design capability and performance of a wide range of mechanisms and industrial processes involvin ....Development of constitutive models for concentrated suspensions via particle-level simulations. The outcome of this work will be a comprehensive theoretical framework by which accurate microstructural information is distilled into a macro-scale constitutive model of particulate suspensions, readily useable for modelling of practical industrial applications. This work will have a direct impact on the design capability and performance of a wide range of mechanisms and industrial processes involving suspensions. The development of better models for industrially useful suspensions offers a competitive advantage for a diverse range of Australia industry, from the food preparation sector, to mineral slurry transport, and water filtration and recycling.Read moreRead less
Production of a compact disk summarising the evolution and impact of Boger fluids. In 1977 the discovery of a unique class of materials, now called Boger fluids, was reported in the Journal of Non-Newtonian Fluid Mechanics. These materials have had a huge impact in the development of non-Newtonian fluid mechanics, to the extent that the Institute of Non-Newtonian Fluid Mechanics in the UK have offered to make a cd documenting the impact of these materials. Funding is requested to support, in p ....Production of a compact disk summarising the evolution and impact of Boger fluids. In 1977 the discovery of a unique class of materials, now called Boger fluids, was reported in the Journal of Non-Newtonian Fluid Mechanics. These materials have had a huge impact in the development of non-Newtonian fluid mechanics, to the extent that the Institute of Non-Newtonian Fluid Mechanics in the UK have offered to make a cd documenting the impact of these materials. Funding is requested to support, in part, the documentation of this important discovery.Read moreRead less
Microstructural mechanisms of magnetorheological suspensions. A magnetorheological suspension (MRS) is a "smart material" which shows an enormous but reversible increase in flow resistance upon application of a magnetic field. These tunable fluids have many engineering applications, such as in adjustable vibration damping systems. This project comprises a series of innovative experiments and computer simulations, which will lead to a predictive constitutive model. We will investigate the underly ....Microstructural mechanisms of magnetorheological suspensions. A magnetorheological suspension (MRS) is a "smart material" which shows an enormous but reversible increase in flow resistance upon application of a magnetic field. These tunable fluids have many engineering applications, such as in adjustable vibration damping systems. This project comprises a series of innovative experiments and computer simulations, which will lead to a predictive constitutive model. We will investigate the underlying physical mechanisms governing the mechanical response of MRS, including the behaviour under small strains and under squeeze flow, the effects of rheometer wall conditions, and the role of matrix viscoelasticity or viscoplasticity.Read moreRead less
Metal Alkynyl Materials for Photonics. Investment in this project (i) will gain Australia entry into an international network of researchers investigating materials (particularly NLO) properties of organometallic and other compounds, (ii) will involve training four PhD students, who will graduate with highly developed interdisciplinary skills, (iii) may identify new materials with sufficient performance for commercial development, and (iv) will build bridges between traditional research in organ ....Metal Alkynyl Materials for Photonics. Investment in this project (i) will gain Australia entry into an international network of researchers investigating materials (particularly NLO) properties of organometallic and other compounds, (ii) will involve training four PhD students, who will graduate with highly developed interdisciplinary skills, (iii) may identify new materials with sufficient performance for commercial development, and (iv) will build bridges between traditional research in organometallic chemistry and that in nanophotonics and biophotonics, and position Australia as a major player in these nascent fields.Read moreRead less
Roaming around the Transition State: A New Mechanism of Chemical Reactions. Gas-phase reaction mechanisms are at the core of some of the most important problems facing Australia at present: atmospheric models for CO2 are central to climate change; models of isotope exchange are essential to learn about past climates from Antarctic ice cores; and models of combustion are used to optimise energy efficiency. The mechanisms used in these models rely on accurate chemistry. A newly discovered chemica ....Roaming around the Transition State: A New Mechanism of Chemical Reactions. Gas-phase reaction mechanisms are at the core of some of the most important problems facing Australia at present: atmospheric models for CO2 are central to climate change; models of isotope exchange are essential to learn about past climates from Antarctic ice cores; and models of combustion are used to optimise energy efficiency. The mechanisms used in these models rely on accurate chemistry. A newly discovered chemical mechanism has the potential to change many of the reactions that we currently use in these chemical models. This project will determine how important this new mechanism is, and what its impact is on gas-phase reaction models.Read moreRead less
Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations. This project seeks to incorporate non-equilibrium molecular dynamics calculations into particle scale models for adsorption kinetics. Molecular dynamics calculations will be performed for hydrocarbon molecules in small pores to obtain transport coefficients in pores of various sizes, at various bulk gas pressures and temperatures. These transport coefficients will be used in particle scale models t ....Modelling of Adsorption Dynamics in Microporous Solids based on Molecular Dynamics Computations. This project seeks to incorporate non-equilibrium molecular dynamics calculations into particle scale models for adsorption kinetics. Molecular dynamics calculations will be performed for hydrocarbon molecules in small pores to obtain transport coefficients in pores of various sizes, at various bulk gas pressures and temperatures. These transport coefficients will be used in particle scale models to obtain a dynamic model, which will be utilised to interpret experimental data from the literature as well as that being obtained in our laboratory. Such first principles-based modelling has not been performed before at the particle scale, and will mitigate the empiricism in existing approaches.Read moreRead less
Material Properties of Nanocrystals. The mechanical characteristics of nanocrystals determine the viability of many novel applications and devices emerging from the field of nanotechnology. Despite their fundamental importance, the mechanical properties of these nanocrystals is only vaguely understood, because their size has prohibited their measurement. In this project, we shall investigate the mechanical properties of these materials for the first time using a combination of theoretical modell ....Material Properties of Nanocrystals. The mechanical characteristics of nanocrystals determine the viability of many novel applications and devices emerging from the field of nanotechnology. Despite their fundamental importance, the mechanical properties of these nanocrystals is only vaguely understood, because their size has prohibited their measurement. In this project, we shall investigate the mechanical properties of these materials for the first time using a combination of theoretical modelling, atomic force microscopy, and a new form of spectroscopy that allows the actual deformation of nanocrystals to be measured. The fundamental scientific knowledge gained is expected to impact on the development of current and future nanodevices.Read moreRead less