Linkage Infrastructure, Equipment And Facilities - Grant ID: LE120100181
Funder
Australian Research Council
Funding Amount
$650,000.00
Summary
Strengthening merit-based access and support at the new National Computing Infrastructure petascale supercomputing facility. World-leading high-performance computing is fundamental to Australia's international research success. This facility will provide access to the new National Computational Infrastructure facility by world-leading researchers from six research universities, and sustain ground-breaking work in an increasingly competitive environment.
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
To identify and to understand highly reactive surfaces for solar hydrogen production. This project aims to develop advanced technology to produce hydrogen - carbon-free fuel - from water with sunlight as the only energy input. Using clean energy to replace fossil fuels can help address the issues of energy supply and reduce carbon emissions, which is critically important for a sustainable Australia.
Pathways for performance improvements of organic light emitting diodes . Organic light-emitting diodes (OLEDs) represent the next generation technology for displays and lighting. Despite their rapid uptake, one of the factors limiting their application in lighting is the efficiency roll-off at high brightness. This project aims to work towards solutions for this problem using an innovative combination of simulation studies and experimental work. Expected outcomes include improved theoretical and ....Pathways for performance improvements of organic light emitting diodes . Organic light-emitting diodes (OLEDs) represent the next generation technology for displays and lighting. Despite their rapid uptake, one of the factors limiting their application in lighting is the efficiency roll-off at high brightness. This project aims to work towards solutions for this problem using an innovative combination of simulation studies and experimental work. Expected outcomes include improved theoretical and experimental approaches leading to new design rules for OLEDs. This should provide significant benefits such as a pathway for development of improved efficient, high brightness OLEDs for applications in low energy consumption lighting and long-lasting, bright displays.Read moreRead less
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.
Elucidating the morphology of organic semiconductors at an atomic level. Controlling morphology and self-organization at a molecular level is key to advancing the performance of optoelectronic devices such as organic light-emitting diodes and organic photovoltaic cells. Current device development relies on a costly and inefficient empirical design cycle (material synthesis followed by device fabrication and testing). In addition, the active layers often involve multiple components and their nano ....Elucidating the morphology of organic semiconductors at an atomic level. Controlling morphology and self-organization at a molecular level is key to advancing the performance of optoelectronic devices such as organic light-emitting diodes and organic photovoltaic cells. Current device development relies on a costly and inefficient empirical design cycle (material synthesis followed by device fabrication and testing). In addition, the active layers often involve multiple components and their nano-scale morphology is difficult to probe experimentally. Recently developed molecular simulation techniques can provide unique insight into atomic-level structural details that determine device efficiency. The project will determine if such simulations are sufficiently accurate to be industrially useful.Read moreRead less
In Silico Discovery and Design of 2D Ferromagnets for Nanoscale Electronics. Two dimensional (2D) ferromagnets have great promise for next generation electronics, but suffer from small magnetic anistropy and low Curie temperature for application at the ambient condition. This project aims not only to tackle this challenge by discovering and designing 2D ferromagnet with large anistropy and Curie temperature, but also to engineer 2D ferromagnet with highly mobile electron or extra ferroelectricit ....In Silico Discovery and Design of 2D Ferromagnets for Nanoscale Electronics. Two dimensional (2D) ferromagnets have great promise for next generation electronics, but suffer from small magnetic anistropy and low Curie temperature for application at the ambient condition. This project aims not only to tackle this challenge by discovering and designing 2D ferromagnet with large anistropy and Curie temperature, but also to engineer 2D ferromagnet with highly mobile electron or extra ferroelectricity for novel nanoelectronic device. The technological outcomes will impact on the Australian economy through the potential for new knowledge-based electronics industry. Strong collaboration with leading expert will enable this Australian theoretical team to continue to establish itself as a leader in the field of 2D materials.Read moreRead less
Validation of predicted solution processed organic semiconductor properties. Controlling organic semiconductor film morphology at a molecular level is key to advancing the performance of optoelectronic devices such as large area organic light-emitting diode lighting, solar cells and sensors. The project aims to move from an empirical design cycle of material synthesis, device fabrication and testing to a more predictive approach where morphologies from molecular simulations are used to rationali ....Validation of predicted solution processed organic semiconductor properties. Controlling organic semiconductor film morphology at a molecular level is key to advancing the performance of optoelectronic devices such as large area organic light-emitting diode lighting, solar cells and sensors. The project aims to move from an empirical design cycle of material synthesis, device fabrication and testing to a more predictive approach where morphologies from molecular simulations are used to rationalise differences in experimentally measured optoelectronic properties. Outcomes will include unique insight into atomic-level structural details that determine device efficiency and an understanding of whether atomic simulations can be applied to accelerate improvements in device performance and translation to industry.Read moreRead less
Enhanced force fields for computational drug design and materials research. This project aims to improve the atomic interaction functions used to calculate the structural, dynamic and thermodynamic properties of molecules that alter net charge or structure in different environments. Predicting the stability of alternative protonation and tautomeric states for molecules bound to therapeutic targets is a major challenge in computational drug design. It is key to identifying the therapeutically act ....Enhanced force fields for computational drug design and materials research. This project aims to improve the atomic interaction functions used to calculate the structural, dynamic and thermodynamic properties of molecules that alter net charge or structure in different environments. Predicting the stability of alternative protonation and tautomeric states for molecules bound to therapeutic targets is a major challenge in computational drug design. It is key to identifying the therapeutically active chemical species as well as understanding drug transport and off-target effects. The work will expand the utility of modelling software used by over 13,000 researchers worldwide. In addition, the improved interaction functions will also help in the understanding of a wide range of other materials at an atomic level.Read moreRead less