Computational studies of melting and the solvation properties of ionic liquids. Ionic liquids are used in industry as green solvents and electrolytes, although there is not yet sufficient knowledge on the science of ionic liquids to enable optimal solvents to be readily designed. This project uses state of the art techniques in computational chemistry to solve practical problems related to the characteristics of ionic liquids.
Special Research Initiatives - Grant ID: SR0354636
Funder
Australian Research Council
Funding Amount
$30,000.00
Summary
Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecula ....Australian Computational Molecular Science Network. Computational Molecular Science (CMS) involves the use of theory and computational methods to simulate and visualise molecular systems ranging from small atmospheric species to proteins, nucleic acids, chemical polymers and materials. It represents our most incisive expression of what we understand about the molecular basis of nature. The CMS network will integrate and cross-fertilize both fundamental and application-based expertize in molecular scale computations in the fields of nanoscience, biomaterials, biotechnology, biomedical science and environmental science. It will uncover and explore critical new interdisciplinary science and create new molecular-based paradigms that will drive advances in these fields over the next decade.Read moreRead less
Function, Mechanism and Dynamics in Fluorescent Proteins: a Computational Investigation. The rich reservoir of chromoproteins and fluorescent proteins in the ecosystem of the Great Barrier Reef offers Australia a unique natural advantage for the development of a niche biotechnology industry based on fluorescent markers for cellular biology and biomedical imaging. This project provides a crucial component of the science that is necessary for developing such an industry: a molecular-level knowledg ....Function, Mechanism and Dynamics in Fluorescent Proteins: a Computational Investigation. The rich reservoir of chromoproteins and fluorescent proteins in the ecosystem of the Great Barrier Reef offers Australia a unique natural advantage for the development of a niche biotechnology industry based on fluorescent markers for cellular biology and biomedical imaging. This project provides a crucial component of the science that is necessary for developing such an industry: a molecular-level knowledge of how these proteins function and how we can manipulate and enhance their properties as imaging agents. It will achieve fundamental advances in biomolecular modelling techniques, train graduates with exceedingly valuable skill sets as well as deriving knowledge that aids the development of Australia's biotech industries.Read moreRead less
TAILORING OF CARBON MATERIALS FOR USE IN DIRECT CARBON FUEL CELLS. This project aims to develop a fundamental understanding of and methods for tailoring carbon materials to be used in high efficiency (80-85%) direct carbon fuel cells (DCFC). This project addresses an important area in clean and efficient energy supply to meet the World's long-term energy and environmental requirements. Specifically, we aim to focus on the carbon particulates based on carbon black materials with a turbostratic st ....TAILORING OF CARBON MATERIALS FOR USE IN DIRECT CARBON FUEL CELLS. This project aims to develop a fundamental understanding of and methods for tailoring carbon materials to be used in high efficiency (80-85%) direct carbon fuel cells (DCFC). This project addresses an important area in clean and efficient energy supply to meet the World's long-term energy and environmental requirements. Specifically, we aim to focus on the carbon particulates based on carbon black materials with a turbostratic structure, and to investigate the relationship between the microstructures of synthetic carbon black materials and their efficacy in DCFC systems. Ultimately, we aim to engineer novel carbon particulates for use in DCFCs.Read moreRead less
Solving the solvent problem in chemical modelling. This project aims to produce highly accurate, user-friendly chemical solvent models using interdisciplinary theoretical chemistry techniques. The benefits of these novel models are extremely broad since chemical modelling is more impactful than traditional laboratory based techniques in solving multi-faceted modern chemical problems. The proposed outcomes of the project are significant, as they will transform how applied research solves difficul ....Solving the solvent problem in chemical modelling. This project aims to produce highly accurate, user-friendly chemical solvent models using interdisciplinary theoretical chemistry techniques. The benefits of these novel models are extremely broad since chemical modelling is more impactful than traditional laboratory based techniques in solving multi-faceted modern chemical problems. The proposed outcomes of the project are significant, as they will transform how applied research solves difficult and expensive real world chemical problems by allowing researchers to reliably include solvents in their models. It will have economic benefits for the chemical, mining and materials sectors in Australia, which represent billion-dollar industries.Read moreRead less
Preparing quantum chemistry for the second quantum revolution. This project aims to provide new computer models of quantum systems, which can be used to design new quantum technologies that exploit fundamental quantum physics, such as light harvesting. The benefits of such an approach are broad, as innovative technology firms can use its outputs in a virtual laboratory design process, saving time and costs. The work is significant, as it will bring a new physics-led approach to quantum chemistry ....Preparing quantum chemistry for the second quantum revolution. This project aims to provide new computer models of quantum systems, which can be used to design new quantum technologies that exploit fundamental quantum physics, such as light harvesting. The benefits of such an approach are broad, as innovative technology firms can use its outputs in a virtual laboratory design process, saving time and costs. The work is significant, as it will bring a new physics-led approach to quantum chemistry of excited states and open systems, which are likely to play a key role in future quantum technologies. It will also ensure Australia has well-trained computational chemists, who can take those skills to industry or academia; and will foster strong connections with Israel, a leader in the high-technology field.Read moreRead less
Theoretical modelling and design of safe covalent anti-cancer drugs. Covalent drugs are a new class of drugs with outstanding potential in cancer therapy. Detailed computer modelling studies will be performed to determine how these drugs interact with an important target in cancer therapy, the epithelial growth factor receptor, and thereby aid the development of new cancer treatments.
Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Production Based on Red Titanium Dioxide. Large-scale generation of energy by solar conversion is critical for future sustainability. This project aims to develop high performance materials to efficiently convert solar energy to hydrogen - a clean fuel. Starting from the newly developed material red titanium dioxide, novel strategies for improved photocatalytic materials will be proposed and evaluated by advanced computa ....Computer-Aided Design of High-Performance Photocatalysts for Solar Hydrogen Production Based on Red Titanium Dioxide. Large-scale generation of energy by solar conversion is critical for future sustainability. This project aims to develop high performance materials to efficiently convert solar energy to hydrogen - a clean fuel. Starting from the newly developed material red titanium dioxide, novel strategies for improved photocatalytic materials will be proposed and evaluated by advanced computational approaches. Key issues for solar-to-hydrogen conversion will be clarified. The materials, knowledge and strategies achieved by this project will dramatically enhance current solar technology and in particular will advance the development of low-cost hydrogen production from water. Read moreRead less
Vertically-aligned Single-walled Carbon Nanotube and Quantum Dot Junctions: A New Concept for Optically-tunable Three-dimensional Information Storage and Processing. The proposed study will have a direct impact to computer science and engineering and may provide new routes for application-oriented optoelectronic devices with outstanding performance. As industry gets closer to the realization of nanoscale applications, there will be a need of people who are educated in nanoscience and nanotechnol ....Vertically-aligned Single-walled Carbon Nanotube and Quantum Dot Junctions: A New Concept for Optically-tunable Three-dimensional Information Storage and Processing. The proposed study will have a direct impact to computer science and engineering and may provide new routes for application-oriented optoelectronic devices with outstanding performance. As industry gets closer to the realization of nanoscale applications, there will be a need of people who are educated in nanoscience and nanotechnology. This project will involve postdoctoral, graduate, undergraduate, high school, and minority students from multidisciplinary backgrounds to work together on the development of a common platform. Read moreRead less
THEORETICAL AND EXPERIMENTAL STUDIES OF CATALYST DOPING AND DEFECTS IN CARBON NANOTUBES FOR HYDROGEN STORAGE. This project aims to develop a fundamental understanding of the adsorption mechanism of hydrogen in carbon nanotubes through theoretical calculations and experimental studies. This addresses an important area of hydrogen storage in nanomaterials such as carbon nanotubes, which promises efficient and clean energy supply in the hydrogen economy in 15-20 years time. Specifically, the proj ....THEORETICAL AND EXPERIMENTAL STUDIES OF CATALYST DOPING AND DEFECTS IN CARBON NANOTUBES FOR HYDROGEN STORAGE. This project aims to develop a fundamental understanding of the adsorption mechanism of hydrogen in carbon nanotubes through theoretical calculations and experimental studies. This addresses an important area of hydrogen storage in nanomaterials such as carbon nanotubes, which promises efficient and clean energy supply in the hydrogen economy in 15-20 years time. Specifically, the project aims to elucidate the effects of catalyst doping and defects in the carbon nanotube walls on the adsorption mechanism and capacity of hydrogen. Such an understanding is crucial to developing the improved carbon nanotubes with high adsorption capacity.Read moreRead less