Boosting Carbon Dioxide Reduction via Surface and Interface Engineering . This project will develop innovative catalysts for the reduction of CO2 into carbon fuels via cost effective computational design. The approach aims at engineering catalytic surface and interface to modulate the coordination environment around catalytic active copper atom. The expected outcomes will be high performance catalyst materials that can significantly boost the conversion of CO2 into valuable fuels. The new knowle ....Boosting Carbon Dioxide Reduction via Surface and Interface Engineering . This project will develop innovative catalysts for the reduction of CO2 into carbon fuels via cost effective computational design. The approach aims at engineering catalytic surface and interface to modulate the coordination environment around catalytic active copper atom. The expected outcomes will be high performance catalyst materials that can significantly boost the conversion of CO2 into valuable fuels. The new knowledge achieved in this project will dramatically advance the development of sustainable carbon cycle, providing solutions to the global energy supply and environmental issues. The smarter energy and environmental technologies will potentially result in the enhancements to the quality of the everyday lives of Australian.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
The long-term impact of short-lived, fluorinated pollutants. In 1987, the Montreal Protocol has regulated the manufacture and use of compounds that deplete the ozone layer. Industry has innovated to produce new compounds that do not affect ozone levels, for use in refrigeration and other applications for modern society. We have discovered that the current generation of compounds called hydrofluoroolefins decompose in the atmosphere to produce the worst global warming gas known. We hypothesise th ....The long-term impact of short-lived, fluorinated pollutants. In 1987, the Montreal Protocol has regulated the manufacture and use of compounds that deplete the ozone layer. Industry has innovated to produce new compounds that do not affect ozone levels, for use in refrigeration and other applications for modern society. We have discovered that the current generation of compounds called hydrofluoroolefins decompose in the atmosphere to produce the worst global warming gas known. We hypothesise that other HFOs will also decay into global warming compounds. In this project we will determine the atmospheric consequences of modern refrigerants. Expected benefits include determination the best and worst compounds for environmental impact, and data to guide industry and legislators.Read moreRead less
Extracting the 4f-wavefunction of rare earth magnets from X-ray diffraction. The project aims to develop a new combined computational quantum chemistry and experimental X-ray diffraction protocol to extract the 4f electron wavefunction in lanthanide magnetic materials. Results will be significant for the design and screening of efficient molecule-based magnets. Expected outcomes include detailed understanding of the influence of the chemical and crystal environment on single-molecule magnet prop ....Extracting the 4f-wavefunction of rare earth magnets from X-ray diffraction. The project aims to develop a new combined computational quantum chemistry and experimental X-ray diffraction protocol to extract the 4f electron wavefunction in lanthanide magnetic materials. Results will be significant for the design and screening of efficient molecule-based magnets. Expected outcomes include detailed understanding of the influence of the chemical and crystal environment on single-molecule magnet properties, and benchmarking and development of new computational methods. Significant benefits include focused strategies to design and identify commercially viable lanthanide-based molecular memories, and advance our understanding of the quantum mechanics of strongly correlated 4f electron systems.Read moreRead less
Discovery Early Career Researcher Award - Grant ID: DE200100549
Funder
Australian Research Council
Funding Amount
$384,616.00
Summary
The true impact of fluorinated compounds in the atmosphere. This project aims to improve the underpinning science that is incorporated into atmospheric chemistry models so humanity can better understand, predict and respond to the impact of emitting large volumes of fluorinated compounds. This project expects to challenge assumptions currently used to model the atmospheric chemistry of organic fluorine compounds, as well as to evaluate the environmental impact of replacements. Expected outcomes ....The true impact of fluorinated compounds in the atmosphere. This project aims to improve the underpinning science that is incorporated into atmospheric chemistry models so humanity can better understand, predict and respond to the impact of emitting large volumes of fluorinated compounds. This project expects to challenge assumptions currently used to model the atmospheric chemistry of organic fluorine compounds, as well as to evaluate the environmental impact of replacements. Expected outcomes include a general model of organic fluorine photochemistry and refined atmospheric chemistry models. This should provide significant benefits in that humanity can avoid an environmental disaster and new, environmentally benign products can be developed.Read moreRead less
Rational materials design: gas adsorption in porous crystals. This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen ....Rational materials design: gas adsorption in porous crystals. This project aims to develop new, general theoretical methods to accurately describe gas adsorption in porous crystals. These will be combined with novel quantum formalisms, allowing the accurate calculation of thermochemical properties of adsorbed gases. The anticipated goals of this project are the design of new materials with enhanced gas storage and separation capabilities, with an emphasis on carbon dioxide, methane and hydrogen adsorption. The benefits of this project are in the application of these materials to pressing energy and environmental concerns.Read moreRead less
Promoting new reaction pathways with nonequilibrium flow. This project aims to develop a fundamental molecular level understanding of flow-induced physical and chemical reactions in liquids. Nonequilibrium molecular dynamics simulations will be used to gain insight into the mechanisms that promote reactions under shear, and how these are related to molecular structure and fluid composition. New relationships for determination of rate constants of reactions in nonequilibrium systems will also be ....Promoting new reaction pathways with nonequilibrium flow. This project aims to develop a fundamental molecular level understanding of flow-induced physical and chemical reactions in liquids. Nonequilibrium molecular dynamics simulations will be used to gain insight into the mechanisms that promote reactions under shear, and how these are related to molecular structure and fluid composition. New relationships for determination of rate constants of reactions in nonequilibrium systems will also be developed and tested. It is expected that this knowledge will enhance the capacity to control and promote reactions. This is significant for advancement of many technologies, from development of new synthetic pathways and products, to design of lubricants that can withstand extreme strain rates.Read moreRead less
Switchable and stereocontrolled photoredox catalysis. This project aims to develop new catalytic synthetic reactions for the rapid and more direct functionalisation of organic compounds under mild conditions with the use of visible light. An integrated experimental and computational approach will be used to design potent visible-light photocatalysts that retain the advantages of standard photoredox catalysis but with the added ability to intercept and, thus control, reactive intermediates in sit ....Switchable and stereocontrolled photoredox catalysis. This project aims to develop new catalytic synthetic reactions for the rapid and more direct functionalisation of organic compounds under mild conditions with the use of visible light. An integrated experimental and computational approach will be used to design potent visible-light photocatalysts that retain the advantages of standard photoredox catalysis but with the added ability to intercept and, thus control, reactive intermediates in situ. This will enable the control of stereochemistry in photoredox reactions – not possible with standard catalysts - and establish other useful synthetic transformations. These strategies will make it easier to prepare valuable classes of organic molecules – efficiently, safely, and cost-effectively.
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Predicting concentration-gradient-driven liquid transport in 2D membranes. This project aims to achieve a predictive understanding of liquid transport through two-dimensional (2D) membranes driven by concentration gradients by using a combination of novel theory and computation. Membranes made from 2D nanomaterials hold great promise for many applications from desalination to power generation to chemical sensing, but the concentration-gradient-driven transport processes that underlie these appli ....Predicting concentration-gradient-driven liquid transport in 2D membranes. This project aims to achieve a predictive understanding of liquid transport through two-dimensional (2D) membranes driven by concentration gradients by using a combination of novel theory and computation. Membranes made from 2D nanomaterials hold great promise for many applications from desalination to power generation to chemical sensing, but the concentration-gradient-driven transport processes that underlie these applications are not well understood. The expected outcome of this project is an unprecedented quantitative understanding of the parameters that control these transport processes. This will enable predictive optimisation of 2D membranes, which will reduce the time and cost of membrane development for diverse applications.
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Producing clean energy through geomimetic chemistry. This project aims to provide new chemical pathways able to produce clean energy by following a computational geomimetic approach. It will generate new knowledge in the field of materials science, by characterising the rich mineral chemistry observed on ocean floors and in extra-terrestrial environments that is naturally able to produce fuel through harvesting carbon dioxide. Expected outcomes include a full understanding of chemical reactions ....Producing clean energy through geomimetic chemistry. This project aims to provide new chemical pathways able to produce clean energy by following a computational geomimetic approach. It will generate new knowledge in the field of materials science, by characterising the rich mineral chemistry observed on ocean floors and in extra-terrestrial environments that is naturally able to produce fuel through harvesting carbon dioxide. Expected outcomes include a full understanding of chemical reactions that are at present unexplored at a fundamental level. This will open new perspectives in their potential employment to address the contemporary challenge of producing clean energy and will generate environmental and economic benefit to the Australian and international communities.Read moreRead less