Accelerated Molecular Simulations for Selective Carbon Nanotube Growth. Carbon nanotubes have remarkable electronic and optical properties that are determined precisely by their atomic structure, or ‘chirality’. Development of future carbon nanotube-based technologies is currently prevented by our inability to synthesise particular carbon nanotubes selectively, and this is because the factors that enable selective synthesis remain unknown. This project will develop and use accelerated molecular ....Accelerated Molecular Simulations for Selective Carbon Nanotube Growth. Carbon nanotubes have remarkable electronic and optical properties that are determined precisely by their atomic structure, or ‘chirality’. Development of future carbon nanotube-based technologies is currently prevented by our inability to synthesise particular carbon nanotubes selectively, and this is because the factors that enable selective synthesis remain unknown. This project will develop and use accelerated molecular simulations to determine the factors that enable selective synthesis of particular carbon nanotubes. These simulations will enable targeted carbon nanotube growth, and in doing so will pave the way for the future development of carbon nanotube-based technologies.Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE190100876
Funder
Australian Research Council
Funding Amount
$390,000.00
Summary
Unifying chemical concepts for advanced molecular electronics applications. This project aims to build a physical-organic chemistry framework of transferable molecular descriptors for a relatively new but a rapidly developing area of unimolecular electronics (UE) using advanced computational chemistry tools. Established structure-property relationships will drive the cutting-edge applications of UE in sensing and catalysis and significantly expand our understanding of charge transport involving ....Unifying chemical concepts for advanced molecular electronics applications. This project aims to build a physical-organic chemistry framework of transferable molecular descriptors for a relatively new but a rapidly developing area of unimolecular electronics (UE) using advanced computational chemistry tools. Established structure-property relationships will drive the cutting-edge applications of UE in sensing and catalysis and significantly expand our understanding of charge transport involving free radicals and non-covalent assemblies. Expected outcomes of this project include new design guidelines and candidate molecular architectures for such practical applications as organocatalysis inside molecular junctions, molecular spintronics and molecular sensors for reactive oxygen species and nitroaromatic pollutants.Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE150101854
Funder
Australian Research Council
Funding Amount
$330,000.00
Summary
Exploring A New Family of 2D Heterogeneous Topological Insulator. The project aims to reveal a new family of two-dimensional heterostructure topological insulators by extensive theoretical simulations, and develop feasible approaches to control the topological phase, thus enabling their use in practical nanodevice applications. The project aims not only to advance knowledge in material chemistry and condensed matter physics, but also to lead to technology revolutions in information technology, c ....Exploring A New Family of 2D Heterogeneous Topological Insulator. The project aims to reveal a new family of two-dimensional heterostructure topological insulators by extensive theoretical simulations, and develop feasible approaches to control the topological phase, thus enabling their use in practical nanodevice applications. The project aims not only to advance knowledge in material chemistry and condensed matter physics, but also to lead to technology revolutions in information technology, clean energy generation and cooling devices based on topological insulators. The outcomes are expected to produce new technology applications in electronics, communications, information technology, data storage and transportation.Read moreRead less
Interactions, phase behavior and self-assembly of colloidal nanorods: Establishing design rules for creating new nano-structured materials. This project aims to apply new computational methods developed by the applicant to characterise the interactions between colloidal nanorods and their self-assembly in the presence of interfaces and directional interactions. While nanoparticles can currently be made in a staggering array of shapes, patterns and materials, organising such objects into extended ....Interactions, phase behavior and self-assembly of colloidal nanorods: Establishing design rules for creating new nano-structured materials. This project aims to apply new computational methods developed by the applicant to characterise the interactions between colloidal nanorods and their self-assembly in the presence of interfaces and directional interactions. While nanoparticles can currently be made in a staggering array of shapes, patterns and materials, organising such objects into extended structures that could revolutionise technology remains a challenge. The expected outcome is a robust strategy for making monolayer films of rods aligned perpendicular to a variety of interfaces for the fabrication of solar cells, microfiltration membranes and biosensors.Read moreRead less
Exploring electronic functionality in low-dimensional carbon and boron-nitride nanomaterials via advanced theoretical modelling. This project will spawn innovative carbon/boron nitride materials for next-generation electronics devices by devising new strategies to manipulate and control electronic structure as well as charge/spin transport properties. Outcomes will include technological breakthroughs leading to truly smaller, faster and smarter electronics materials.
Non-precious fuel cell cathode catalysts from carbon-based nanohybrids: a computational to experimental quest. This joint computational-experimental project will address significant problems including high cost, limited availability and poor performance in traditional platinum-based fuel cell technology. The outcomes are expected to help address global energy problems through the development of inexpensive fuel cell catalysts based on carbon nanohybrids.
Theoretical modelling study of thin film permeability. Loss of water from open storages through evaporation exceeds 40 per cent. This project will study the structure, stability and permeation properties of the protective ultra-thin layers. The knowledge will help design novel evaporation suppressants which will drastically reduce water losses and will be crucial for new membrane and drug delivery technologies.
A coupled finite volume method for viscoelastic flow problems on highly-skewed unstructured meshes: a computational rheology revolution. Commercial tools are unavailable for 21st century industry to analyse complex flow processes involving viscoelastic materials. Using fabrication of microstructured polymer optical fibre as a key case study, a coupled finite volume methodology holds the key for the next generation of computational rheology simulators.
Discovery Early Career Researcher Award - Grant ID: DE120102967
Funder
Australian Research Council
Funding Amount
$375,000.00
Summary
Interaction between silver ions, silver nanoparticles and reactive oxygen species: implication to toxicity. The project investigates the ability of various different (supported and stabilised) types of nanosized silver particles (SNPs) to oxidatively degrade selected contaminants and or kill microorganism. The project also aims to determine the effect of solution condition (for example pH) and light on SNP longevity and hence their oxidative capacity.
Development of electric discharge assisted mechanical milling: blue sky technology for synthesis and processing of materials. This project will develop a novel waste and pollution free rapid powder processing technology. By plasma enhancement of reactivity between ingredients, this project will reduce processing times and save energy by up to 1000 per cent. As well as producing new science, the technological outcomes involve new materials, devices and processes of significance to local industrie ....Development of electric discharge assisted mechanical milling: blue sky technology for synthesis and processing of materials. This project will develop a novel waste and pollution free rapid powder processing technology. By plasma enhancement of reactivity between ingredients, this project will reduce processing times and save energy by up to 1000 per cent. As well as producing new science, the technological outcomes involve new materials, devices and processes of significance to local industries.Read moreRead less