Formation, photochemistry and fate of gas-phase peroxyl radicals. This project aims to understand how peroxyl radical reactions modulate the composition of air. The gas-phase chemical reactions of organic peroxyl radicals contribute to air quality in clean and polluted environments. However, experimental observations of these reaction intermediates and the complex mechanisms governing their formation and fate are limited. This project will use mass spectrometry and laser-based methods to interro ....Formation, photochemistry and fate of gas-phase peroxyl radicals. This project aims to understand how peroxyl radical reactions modulate the composition of air. The gas-phase chemical reactions of organic peroxyl radicals contribute to air quality in clean and polluted environments. However, experimental observations of these reaction intermediates and the complex mechanisms governing their formation and fate are limited. This project will use mass spectrometry and laser-based methods to interrogate the chemical and photochemical reactions of peroxyl radicals in the gas phase. This project expects to understand the composition and dynamics of the troposphere and inform strategies to improve air quality.Read moreRead less
Exploitation of unusual patterns of reactivity of peptides towards radicals. Life depends on free radical reactions of peptides and proteins but, for these compounds to exist, these must be inherently resistant to radicals. This project aims to combine state-of-the-art experiment and theoretical computations to build a detailed picture of peptide and protein radical reactivity, in order to explain this paradox and resolve ambiguities regarding processes through which radical damage to peptides o ....Exploitation of unusual patterns of reactivity of peptides towards radicals. Life depends on free radical reactions of peptides and proteins but, for these compounds to exist, these must be inherently resistant to radicals. This project aims to combine state-of-the-art experiment and theoretical computations to build a detailed picture of peptide and protein radical reactivity, in order to explain this paradox and resolve ambiguities regarding processes through which radical damage to peptides occurs and is repaired. The project also aims to critically evaluate the basic concept of the fidelity of amino acid incorporation during protein biosynthesis. The results of this project could underpin the development of new strategies and therapeutics to treat human diseases, and new materials and synthetic methods to increase the utility of peptides in biotechnology.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
Atmospheric Photothermal Oxidation as a New Reaction in the Atmosphere. Atmospheric models provide crucial advice on the current and future impacts of human activity on the atmosphere. This project hypothesizes the presence of a new class of chemical reactions that are unknown in atmospheric science and therefore missing from the best existing models. The reactions require both sunlight and air, and they behave differently to all other types of atmospheric reactions. This project aims to charact ....Atmospheric Photothermal Oxidation as a New Reaction in the Atmosphere. Atmospheric models provide crucial advice on the current and future impacts of human activity on the atmosphere. This project hypothesizes the presence of a new class of chemical reactions that are unknown in atmospheric science and therefore missing from the best existing models. The reactions require both sunlight and air, and they behave differently to all other types of atmospheric reactions. This project aims to characterise these reactions in the lab, understand them with theory, and quantify their global impact through modelling. Expected benefits include new understanding of atmospheric chemistry, more accurate model predictions, and—as a result—better strategies for managing the impacts of human activity on the environment.Read moreRead less
The forgotten role of the ground state in atmospheric photochemistry. This project aims to provide novel solutions to two deficiencies in current atmospheric chemistry models. That is, molecular hydrogen (H2) is underestimated by up to a factor of two, and in polluted areas, HO2 concentrations are underestimated by up to a factor of ten. The project will investigate these solutions and assess their local and global atmospheric impact. By better characterising the atmospheric H2 budget, and the r ....The forgotten role of the ground state in atmospheric photochemistry. This project aims to provide novel solutions to two deficiencies in current atmospheric chemistry models. That is, molecular hydrogen (H2) is underestimated by up to a factor of two, and in polluted areas, HO2 concentrations are underestimated by up to a factor of ten. The project will investigate these solutions and assess their local and global atmospheric impact. By better characterising the atmospheric H2 budget, and the role of ground state reactions in general, the predictive ability of atmospheric models will be improved. This will allow, for example, the outcomes of any change in atmospheric H2 concentration, potentially as part of any future hydrogen economy, to be predicted before they occur. The benefits of this project are global: they allow us to better predict the impact of changes to atmospheric composition – before they occur, and local: Australia’s strengths in physical, theoretical and atmospheric chemistry are reinforced.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
Discovery Early Career Researcher Award - Grant ID: DE140101268
Funder
Australian Research Council
Funding Amount
$386,820.00
Summary
Stochastic mathematical modelling of the Wnt signalling pathway. The Wnt signalling pathway is pivotal in multicellular organisms, regulating cellular processes such as proliferation, apoptosis and migration. Faulty Wnt signalling is associated with degenerative diseases, developmental disorders and cancers and is therefore a potential target for therapeutic drugs. This project will perform a stochastic spatial simulation of the Wnt signalling pathway which will be matched to experimental data. ....Stochastic mathematical modelling of the Wnt signalling pathway. The Wnt signalling pathway is pivotal in multicellular organisms, regulating cellular processes such as proliferation, apoptosis and migration. Faulty Wnt signalling is associated with degenerative diseases, developmental disorders and cancers and is therefore a potential target for therapeutic drugs. This project will perform a stochastic spatial simulation of the Wnt signalling pathway which will be matched to experimental data. The model will be extended to integrate with the cell cycle. Increased proliferation in tumours has been linked to mutations in Wnt components. Using the extended model, the effect of Wnt-targeting therapeutic cancer drugs on cancer cell proliferation rates will be predicted and compared to experiments.Read moreRead less
Atmospheric photochemistry - it's a lot more complicated than we thought. The project plans to develop a more accurate model of the changing atmosphere. The chemical composition of Earth’s atmosphere is changing because of anthropogenic activities. Predicting the consequences of this change requires accurate chemical models. The hydroxyl radical (OH) is the most important radical in the atmosphere, yet atmospheric models predict its concentration in forested regions to be about 10 times lower th ....Atmospheric photochemistry - it's a lot more complicated than we thought. The project plans to develop a more accurate model of the changing atmosphere. The chemical composition of Earth’s atmosphere is changing because of anthropogenic activities. Predicting the consequences of this change requires accurate chemical models. The hydroxyl radical (OH) is the most important radical in the atmosphere, yet atmospheric models predict its concentration in forested regions to be about 10 times lower than measured. These models also predict the amount of organic acids to be lower than measured. This project hypothesises two new chemical processes to account for these discrepancies. Photo-isomerisation of carbonyls to enols is suggested to be a source of organic acids. Reaction of extraordinarily hot carbonyl photofragments with oxygen is hypothesised to be an important source of OH radicals.Read moreRead less
Accurate and fast quantum simulation to predict chemistry. Quantum mechanical simulation is the most accurate tool available for predicting and understanding chemical reactions. Traditional techniques for performing quantum mechanical simulations of molecular collisions and reactions cannot be applied to more than five or six atoms, meaning that it is not possible to study most chemical reactions in full detail. In this project a new technique for performing these accurate simulations, recently ....Accurate and fast quantum simulation to predict chemistry. Quantum mechanical simulation is the most accurate tool available for predicting and understanding chemical reactions. Traditional techniques for performing quantum mechanical simulations of molecular collisions and reactions cannot be applied to more than five or six atoms, meaning that it is not possible to study most chemical reactions in full detail. In this project a new technique for performing these accurate simulations, recently invented at the Australian National University and allowing the study of much larger systems, will be developed and applied to important outstanding problems in chemical dynamics, ranging from roaming in formaldehyde to atom migration in proteins.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