The Pawsey Supercomputing Centre


2017 Magnus Allocations

Projects awarded time on Magnus via competitive merit process for 2017

These projects were reviewed and awarded their allocations by independent science panels.  Allocations are for the calendar year of 2017.

Project Leader Institution Project Title Total Allocation
Andrew Rohl Curtin University Realistic Modelling of the Effects of Solvent and Additives on Crystallisation
The aim of this project is to investigate, at the molecular level, the interactions between crystal surfaces and solvents/additives/foreign ions/atomic force microscope (AFM) tips. Energy minimisation and molecular dynamics techniques using interatomic potential and quantum mechanical techniques are employed. The information from these studies will shed light on many important complex processes in crystal growth, from the role of solvent to the mode of action of growth modifiers. These processes are extremely important in many industrial processes, ranging from hydrometallurgy to pharmaceuticals. In 2017, we will be specifically focussed on crystal structure prediction, simulating the dynamics of atomic force microscope imaging processes (an ARC discovery project that commenced on 30 June 2014) and the mechanisms behind twisting crystals, a phenomenon where crystals (such as sugars, salt and minerals) with regular shapes grow with twisted morphologies.
Julian Gale Curtin University Atomistic simulation of minerals, materials and geochemistry
Knowledge of chemical reactions and physical processes at the atomic level is crucial to solving many problems in the energy and resources sector.

For example, the formation and dissolution mechanisms of minerals are important in understand the hydrometallurgical processes used in refining of ores. In addition, the case of carbonate mineral formation from solution species and at interfaces is a vital component in understanding the geochemistry associated with long-term carbon sequestration produced in the energy industry. Atomistic simulations also play a valuable role in the study of materials science more generally for applications in the energy sector, including fuel cells and batteries.

Igor Bray Curtin University Atomic Collision Theory
Atomic collisions involve interactions between electrons, positrons, photons, (anti)protons, atoms, ions, molecules and surfaces. They go on all around and inside us. The aim of the project is to increase our understanding of ever more complicated collision systems of importance to both fundamental science and industry. The investigators have developed a world-leading computational theory for the purpose. It is constantly being extended to ever more complicated targets and projectiles. The recent implementation of diatomic molecules means that this area is about to undergo revolutionary progress, as soon as sufficient computational power is made available. Furthermore, recent developments in hadron (cancer) therapy, and the study of high energy events in the universe such as solar wind or supernova, require the calculation of charge exchange processes that only our theory can accurately provide.
Andrew Squelch Curtin University Geophysical subsurface modelling and imaging
Continues the 2016 work of pawsey0102 on Magnus, and merit allocations of previous years.

2D and 3D forward and inverse modelling, imaging studies, geodynamic and Monte Carlo simulations will be undertaken for typical geological environments to guide and assist with the processing, interpretation and visualisation of geophysical data. This work forms part of the research being undertaken by the Department of Exploration Geophysics (DEG) for Industry, State Government and Commonwealth funded research projects, e.g. WA Department of Water, Water Corporation, CSIRO, CRGC, SW Hub Harvey MT project and NGL. Such computational-based studies involve large to very large datasets, small timesteps and many repeat runs – which is well suited to a supercomputer.

Liang Cheng The University of Western Australia On the prediction of extreme fluid loading and fluid-structure interaction
Despite the widespread of offshore projects that harness oil & gas and the offshore renewable energy around the global, the flow mechanism and impact on ocean structures is far from fully understood. Examples include cyclone impacts on ocean pipelines/cables and wave-structure interactions around floating platforms. This is partially due to the complexity of structure-fluid/seabed interactions, and the highly non-linearity and turbulence in the flow. This project, through Computational Fluid Dynamics, aims to answer that how much load can cyclone bring; to what extent can vortex induced motion be; and how to improve the design of the ocean structure to minimize the flow impact, etc. The project is at the forefront of the subject of study and the answers to these questions are the key to increase the productivity of the on-going energy projects and potentially provide a step change in saving millions of dollars in energy-related infrastructure costs in Australia and internationally.
Julian Gale Curtin University Atomistic Simulation for Geochemistry and Nanoscience
Nanoscience involves understanding phenomena that occur on a length scale of 1-100 nm. These dimensions span an important range for both technological applications and significant physical processes, such as the nucleation and initial growth of minerals that underpins several key processes in geochemistry. To explore complex processes that occur in solution or at interfacial regions with atomistic techniques requires efficient methods for computer simulation. One way of achieving this is to try to make the cost approach the linear-scaling regime, while coupled to efficient parallelisation algorithms. Such methods will be employed to understand the detailed structure and properties of materials ranging from mineral geochemistry and nanoparticles, to carbon nanotubes, to explore topics spanning clean energy production through to biomineralisation.
Roman Pevzner Curtin University Seismic monitoring for CO2 geosequestration: from survey design to quantitative interpretation
This project aims assist to Australian CO2 geosequestration projects (CO2CRC Otway Project (Victoria) and the South-West Hub (Western Australia)) through by using advanced modelling and quantitative interpretation techniques requiring HPC

Seismic monitoring often plays an exclusively important role in monitoring of CO2 injection into geological formations. However – even in favorable geologic conditions – the effectiveness of the monitoring is controlled by

  1. meticulously designed field experiment: acquisition instrumentation and geometry;
  2. optimize the processing and interpretation methodology.

Analysis of synthetic seismic datasets provides reliable means to deal with (1)-(2). First, one estimates magnitude of the seismic signals due to the injection of CO2, which will correspond to different ‘what if’ scenarios. Secondly, extensive seismic simulations will be used to invert the detailed model from the seismic data.

Evatt Hawkes The University of New South Wales Direct Numerical Simulations of Turbulent Combustion
The project will use detailed, first-principles simulations to answer fundamental scientific questions relating to combustion in next generation engines, combustion of new fuels, and turbulence-chemistry interactions in solar thermochemical energy receivers. It will also develop and test advanced engineering models of combustion that can be used in engine design. Several topics will be investigated, including:

  • Two-stage ignitions at high pressure (relevant to advanced compression ignition engines)
  • Flame-wall interactions in compression-ignition engines
  • Turbulence-radiation-chemistry interactions in sooting flames (relevant to gas turbines, furnaces, and hybrid combustion-solar energy systems)
  • Turbulent particulate flows (relevant to solid fuel combustion systems and solar thermochemical energy receivers)
  • Engineering models of turbulent combustion
Paolo Raiteri Curtin University Electro-crystallisation at the interface between two immiscible liquids
This project aims to study the growth of ionic crystals at the interface between two immiscible electrolyte solutions using large scale atomistic simulations. In these experiments, the cations and anions are dissolved separately in the the inorganic and organic phases. The use of an external electric field drives the ions towards the interface where they create a supersaturated solution and precipitate a solid phase. Here computer simulations can offer the unique possibility to achieve a molecular insight into the crystallisation process. First of all, atomistic simulation can readily show the nature of the interface and demonstrate whether it is flat, or it has an interdigitated structure. Moreover, with the application of state of the art free energy techniques, such as metadynamics and free energy perturbation, they can provide access to the free energy for transferring the ions across the interface, the pairing free energy and the free energy for the formation of clusters
Richard Sandberg University of Melbourne High-fidelity simulations of turbomachinery applications
High-fidelity simulations will be conducted of fluid flows occurring in turbomachinery applications with an in-house code specifically designed and optimised to exploit the performance of the largest supercomputers in the world. We will conduct the simulations at realistic engine conditions, giving us unprecendented understanding of the physical phenomena occurring in these flows. The data will help assess current low-order models used in an industrial environment and will serve as gold-standard database for developing new and improved models based on machine-learning approaches. As most of this work is in collaboration with General Electric it has the potential to deliver a significant change to global aviation and power generation.
Yuan Mei CSIRO Equation of state and thermodynamics of hydrothermal-magmatic brines by molecular simulations
Once of the major challenges of geochemistry is the prediction of how metals are extracted from the crust and mantle, transported by hydrothermal fluids, and precipitated to form ore deposits. Much of our knowledge is based on experimental studies of hydrothermal fluids at low pressures (most <1kbar, and few studies to 5 kbar). However, high-pressure (10-50 kbar) supercritical fluids play an important role in dissolving and transporting metals from the mantle to the crust. Quantitative properties of high-pressure fluids at relevant conditions are in most cases not available due to the experimental difficulties, while the improvement in computational power now allows us to apply theoretical approaches for obtaining the properties of supercritical fluids and solutes at high pressure. The aim of this project is to use classical and ab initio molecular dynamics simulations to retrieve the EOS properties of high-pressure supercritical fluids and solutes.
Richard Sandberg Monash University High-fidelity simulations for developing highly efficient and low-emission gas turbines
To meet our growing demands for energy in an environmentally-friendly manner we need efficient and low-emission energy technologies. Gas turbines will continue to play a key role in meeting these aims in electricity production and transportation. To develop the next generation of highly efficient gas turbines, a more detailed understanding of flow and combustion physics and more accurate and reliable predictive tools are required.

In this project we aim to perform high-fidelity simulations of all main components of gas turbines for engine-relevant conditions. The produced data will shed light on the important phenomena contributing to energy efficiency and will be used to improve predictive tools. This work greatly benefits from close collaboration with the Melbourne Energy Institute and industry (General Electric and Mitsubishi Heavy Industries) and can therefore directly impact both the electricity production and transport sectors.

Julio Soria Monash University Investigation of the fluid dynamics and thermal performance of solar particle receivers using DNS
This project will use direct numerical simulation (DNS) of particle-laden turbulent wall-bounded shear flow to investigate the direct heat transfer via radiation to a working fluid where the particles act as the radiation absorbers. This physical situation, which is prevalent in solar particle receivers (SPRs), has not been investigated in detail and there is a lack of understanding of the underlying fluid dynamics and thermal heat transfer processes, which is hindering high-fidelity predictions for the optimal design and operation of solar particle receivers. The final goal of this research is to reach a predictive understanding of the behaviour of solar particle receivers, a disruptive technology to efficiently absorb, utilise and store energy from the sun.
Derek Leinweber University of Adelaide Electromagnetic Structure of Matter
Quantum Chromodynamics (QCD) is the fundamental quantum field theory of the strong interactions. As a component of the Standard Model of Particle Physics, QCD describes the interactions between quarks and gluons as they compose particles such as the proton and neutron. Supercomputer simulations on a space-time lattice provide the only first-principles approach to revealing the complex emergent phenomena arising from QCD. The need for a fine lattice spacing and a large physical volume demands large lattices. Fortunately, numerical simulations of QCD are highly parallel; scaling to thousands of processors and performing well on Raijin and GPU clusters. This investigation merges new advances in lattice simulations of QCD with novel techniques for revealing the electromagnetic structure of matter and the essence of QCD vacuum structure. With world-competitive supercomputer resources from the NCI NF, we will reveal the manner in which quarks and gluons construct our universe.
Jason Evans The University of New South Wales Regional Climate Modelling in South-east Australia
This project will use a regional climate model to assess the importance of various physical processes related to the surface water cycle. How they change in time and space, and what changes are likely under future climate change. The project will produce an ensemble of regional climate projections for all of Australia at 50km resolution and over south-east Australia at 10km resolution. These simulations will be used to understand important regional climate processes in the present climate as well as projecting changes that will occur in a future warmed climate. In particular, changes in precipitation intensity on sub-daily time-scales will be investigated over Australia and the Maritime continent. The affect of coupled atmosphere-ocean interactions on the development of East Coast Lows is also investigated. The regional climate model used is the Weather, Research and Forecasting (WRF) model which is supported by the National Center for Atmospheric Research in the USA, and optimized to run in highly parallel computing environments.
Sean Smith The University of New South Wales First principle computational studies for new materials & methods in heterogeneous electrocatalysis
This projects aims to accelerate the design and discovery of functional electrocatalyst materials by the application of high performance first principle materials simulations. We are building a completely novel strategy for electrocatalyst design that exploits synergies we have discovered between chemical doping and charge modulation to achieve materials that have charge-responsive binding interactions with key gas molecules (CO2, H2) and key redox intermediates for water splitting. This can lead to electrocatalyst materials with unprecedented efficiency for CO2 capture from combustion exhaust flows; H2 storage for next generation automobiles; electrocatalytic water splitting and electrocatalytic CO2 reduction as a part of sustainable energy cycles. The work builds on our previous computational projects with Pawsey and extensive knowledge in the field of ab initio modelling of materials.
Salvy Russo RMIT Computational Materials Design of Excitonic Systems for Solar Energy Conversion
The goal of this project is to develop a computational materials discovery capability which will investigate excitonic transport and control mechanisms in new materials leading to the development of next-generation low-cost, high efficiency, light-harvesting devices.

This capability forms a key theme within the new funded ARC Centre of Excellence in Exciton Science.

Excitonic processes and materials to be investigated include the up- and down-conversion of photons to make more efficient use of the solar spectrum, the development of novel, printable photovoltaic materials, which can replace or complement traditional silicon, next-generation low-cost solar concentrators, which can operate under diffuse sunlight, and novel biomimetic systems that aim at converting sunlight directly into storable fuels.

Toby Potter The University of Western Australia The Western Australian Modelling Project
Western Australia’s Northwest Shelf (NWS) exhibits complex 3D seismic imaging, inversion and quantitative interpretation (QI) challenges caused by, for example, irregular seafloor bathymetry, canyons, shelf breaks, complex overburden, channels, carbonates, reefs, multiples, scattering, anisotropy and Q-attenuation. Our multidisciplinary research team has constructed realistic 3D geologic models constrained by NWS geological, petrophysical and geophysical data from the Carnarvon Basin. These models are highly representative of the complexity of the Northwest Shelf. We intend to continue using Pawsey Centre computational resources to simulate a variety of 2D and 3D seismic data sets from the high-resolution elastic models. These will allow us and industry collaborators to better isolate and quantify the NWS imaging, inversion and QI challenges, and to help UWA researchers test, develop and validate new 3D seismic data processing, imaging and inversion methods.
Ryan Lowe The University of Western Australia Oceanographic Computational Fluid Dynamics Research
Our research ranges from small (<1 m), to coastal (10-1000 m), to larger regional (1-1000 km) scales, to quantify ocean transport phenomena that are inherently coupled across these scales. At small scales, we will perform highly-resolved numerical simulations to quantify the transport and mixing processes in flow through aquatic vegetation and coral reefs. This will help to understand the fundamental role of hydrodynamics on the productivity and management of WA’s valuable marine ecosystems. At coastal scales, we will investigate the role that energetic coastal processes, such as surface wave dynamics, nonlinear internal waves and turbulent mixing, play in marine ecosystems along WA, as well as identifying the hazards they pose to coastal infrastructure and populations. Highly-resolved oceanographic simulations will be used to examine how these complex nonlinear ocean processes directly impact northwest ecosystems at Ningaloo, Pilbara and the Kimberley coastal and offshore regions
James Hane Curtin University Bioinformatic analysis of agriculturally-important plants, pathogens and pests
Fungal diseases of plants cause significant agricultural losses. Sequencing of whole fungal genomes and prediction of their gene content has become affordable within the last 5 years, resulting in over 400 fungal genome sequences in the public domain. Computational analysis of the whole-genome sequences of fungal pathogens has led to many improvements in molecular plant pathology. Most notably, the creation of whole-genome resources enables reverse genetics approaches for the functional validation of pathogenicity genes. Pathogens possess a battery of molecules termed “effectors”, which disarm plant defences by either masking their presence or killing the host cell. Identification of pathogenicity effectors is key in developing resistance strategies. This project applies bioinformatics to the discovery of effectors, which will significantly benefit production of broadacre crops as well as reduce disease threats to the forestry, bio-security, and crop bio-energy sectors.
Vincent Wheatley The University of Queensland Scramjet-based Access-to-Space and Planetary Re-entry
Reliable, reusable access-to-space systems and efficient planetary re-entry have the potential to revolutionise the utilization and exploration of space. A scramjet-powered, air-breathing second stage would have the mass budget for the thermal protection and flight systems required for reusability and rapid relaunch, which would complement the reusable first stages currently being tested internationally. We aim to address the remaining challenges to making these systems a reality: A single scramjet accelerator engine must be developed that achieves forced ignition and holds a dual-mode combustion region at low speeds, while maintaining sufficient combustion efficiency and low enough losses to provide thrust at the high speed end of the trajectory. The capability to accurately and efficiently model supersonic turbulent combustion within scramjets must be developed and validated to enable the performance of full scale engines to be rapidly and accurately simulated. The severe acoustic loading within scramjets must be understood and mitigated. Capability to model the two-way interaction between the hypersonic flow and the thermal response of the structure must be developed and validated. For re-entry systems, a greater understanding of the highly non-equilibrium, radiating flow and its coupling to the ablating structure is required to allow more efficient and reliable designs. Finally, the performance of all systems must be experimentally validated. This requires new test conditions and facility modifications to be designed and characterised. These challenges will be addressed through a combination of state-of-the-art numerical simulations, informed and validated by separately funded experimental research. The expected outcomes of this project are new fundamental and applied knowledge of hypersonic flow physics and potentially overcoming the key challenges to economical and reliable access-to-space and re-entry.
Sean Smith The University of New South Wales Computational Nanomaterials Science and Engineering
The present program aims to build and apply an integrated theoretical and computational framework for prediction and interpretation of nano-architectural control in complex molecular processes, providing essential understanding to accelerate the advancement of materials design and development in the fields of catalysis, electronic materials, energy storage, energy harvesting and drug delivery / pharmaceutics.
Julio Soria Monash University Investigations of transitional and turbulent shear flows using direct numerical simulations and large eddy simulations
We investigate the physical mechanisms and control of turbulent free shear and boundary layers flows. The governing equations of incompressible flows are numerically solved with sufficient spatial and temporal resolution to account for the dynamics and interactions of all significant scales of turbulence. In addition, the physical mechanisms of compressible under-expanded supersonic impinging jet flows are investigated. The detailed information obtained from these simulations and the subsequent analyses will assist in the development of realistic physical models that explain the complex mechanics and phenomena associated with these turbulent shear flows and under-expanded supersonic impinging jets. These include the instability and transition to turbulence, formation of coherent flow structures, vortex breakdown and control of these phenomena. Thus, a better understanding of the complicated multi-scale turbulent flow physics leads to significantly optimised engineering designs in aviation, transportation, and power generation to reduce energy consumption and consequently to diminish carbon dioxide emissions.
Irene Yarovsky RMIT Theoretical Investigation of novel materials for industrial and biomedical applications
The aim of this project is to gain a better fundamental understanding of the basic performance mechanisms for a broad range of natural and manufactured surfaces, nanostructures, biomolecules and their interfaces while considering environmental effects on their properties. The atomistic control in tailoring surfaces to control the interactions between synthetic materials and biochemical systems is one of the key aims of technology today. For example, recent studies suggested that proteins bind differently to nano-patterned materials and this concept holds a great potential for engineering novel materials and devices for biomedical applications. The use of high performance computing for molecular simulations and electronic structure calculations will assist in the elucidation of the molecular and electronic mechanisms responsible for biological response to nanomaterials and other environmental factors (e.g. electromagnetic radiation) that may affect the function and properties of biomolecules. The outcomes will enable us to develop rational design principles for materials with specific properties and will enable our experimental collaborators to develop novel materials for biomedical and industrial applications ranging from high performance industrial chemicals and coatings to biosensors, drug delivery and tissue engineering.
Hugh Blackburn Monash University High-Order Methods for Transitional and Turbulent Flows
The project uses a parallel, open-source, high-order finite element (spectral element) code (Semtex) written by the lead CI to simulate incompressible fluid flows that are either turbulent or at the onset of transition to turbulence. Unlike many other turbulence investigations, the code is designed to model flows with moderate and arbitrary geometric complexity that are relevant to engineering and/or physiological applications, while maintaining high numerical accuracy. For flows near transition, simulations on NCI hardware are used to confirm and extend stability analysis and non-modal response predictions obtained on servers at the CIs’ institutions. Presently these applications are related mainly to studies of fundamental and applied fluid mechanics. Current engineering applications include simulations of atmospheric boundary layer flows over escarpments, wind turbine wakes, turbulent flows in pipes, and deal with direct and large eddy simulations of flows for Reynolds numbers well above the onset of turbulence. Research outcomes are reported in the open literature, typically appearing in the highest impact-factor international journals of the area.
Alan Mark The University of Queensland From molecules to cells Understanding the structural and dynamic properties of cellular components at an atomic level
To truly understand biomolecular systems in detail, quantitative models that accurately represent the properties of real systems are needed. In particular understanding how proteins fold spontaneously and then further self-organize into functional complexes, effectively biological machines, is a fundamental theoretical challenge with widespread application. Our current focus is directed toward improving our ability to describe interactions between biomolecules and developing the capacity to represent specific mammalian, fungal and bacterial membrane systems in detail. Membrane proteins are the ultimate nano-scale biological machines and understanding these sub-cellular components is of central importance in biochemistry, structural biology and medicine. The ultimate aim of the work is to shed light on critical cellular processes such as the mechanism of signal transduction by cytokine receptors and the transport of low molecular weight compounds across biological membranes in order to facilitate the development of novel therapeutics and in the development of nano-scale devices modeled on biological systems.
Suresh K. Bhatia The University of Queensland Interfacial Transport of Gases in Nanomaterials for Gas Separation and Storage Applications
This project aims to make ground-breaking advances in the modelling of transport in nanoporous materials applied in emerging gas separation and storage technologies, by determining the interfacial barriers critical to the entry and exit of molecules from their nanostructure. The relative importance of the interfacial resistance scales inversely with system size, which is a significant impediment to developing efficient systems at the nanoscale where it becomes governing. Underpinned by simulations of the dynamics of targeted gases in adsorbents with distinctly different nanostructures, and at interfaces within mixed matrix nanocomposite membranes, the research will deliver a powerful new simulation tool to simultaneously quantify interfacial transport resistances and system size-dependent transport coefficients. This will enable the optimal design of a wide range of emerging nanotechnologies for gas separation and storage, including CO2 capture.
Abishek Sridhar Curtin University Development and Validation of Computational Framework for Oil-in-water or Water-in-oil Separation
The research aims at developing novel CFD methodologies and comprehensive application-specific models for predicting/ optimizing the performance of liquid-liquid filters for automotive and environmental applications such as treatment of oilfield water and removing water from diesel fuel. The present work aims to overcome limitations inherent in experiments, through the use of a novel hybrid droplet/ particle-tracking CFD technique where Lagrangian framework is applied for the sub-grid scales, in conjunction with resolved interface-tracking Eulerian framework for greater length scales. The requested allocation will be used to carry out rigorous validation and further development of the in-house CFD solver. Additionally, the effects of dynamic changes in wettability and non-isothermal flow will be studied by incorporation of suitable transport equations and models in the existing code.
Mark Agostino Curtin University Structural basis of Wnt signaling pathway
Completion of this project will provide fine structural detail of the interactions taking place in a molecular pathway of significant interest for cancer treatment. This knowledge will contribute to our fundamental understanding of the biomolecular processes mediating cancer development, as well be used to advance the discovery of new agents for cancer treatment.
Mohammednoor Altarawneh Murdoch University Chemical Reactions Operating During Thermal Recyling of Brominated Plastics in e-waste
This submission deals with formation of toxic organic compounds during thermal recycling and incineration of materials laden with new-generation brominated hydrocarbons, collectively known as novel brominated flame retardants (NBFRs). Australia is a major producer of waste from electrical and electronic equipment (e-waste), creating in excess of 106,000 tonnes per year that comprise significant content of brominated flame retardants (BFRs). As Australia has signed the Basel convention, we may no longer dispose e-waste in landfills . Unfortunately, in thermal processes, such as those associated with recycling, incineration, ignition or fires, BFRs may transform into toxic brominated compounds, most notably, polybrominated dibenzo-p-dioxins and furans (PBDD/Fs) .From these perspectives, the present submission focuses on revealing the mechanisms of pollutant formation from treating the non-metallic fraction of e-waste, suggesting practical mitigating procedures
Geoffrey Bicknell Australian National University Astrophysical Jets and Winds and their Interactions with the Ambient Medium
This project examines different aspects of one of the most important current topics in galaxy formation, namely the feedback resulting from star formation, and the radiation and the energetic jets and winds emerging from the environs of black holes in active galactic nuclei (AGNs).

The various forms of feedback have an important infuence on the formation of galaxies and quantifcation of the competing mechanisms is important for understanding the well-established relation between black hole mass and galaxy mass (the M-sigma relation (e.g. Gebhardt et al., 2000)) and the cosmological evolution of the galaxy luminosity function { the number density of galaxies as a function of their stellar luminosity.

John Lattanzio Monash University Convective nuclear burning in 3D - Fixing the weak link in stellar models
The late phases of stars’ lives are crucial to model properly because this is when stars make their greatest contributions to the Universe, emitting radiation and expelling chemicals via supernova explosions and red giant winds. However, current 1D evolutionary models of the preceding core helium burning phase are highly uncertain. The errors from this phase propagate, undermining models of later stages of stellar evolution. We will calculate 3D fluid-dynamics models for a suite of convective helium burning stars and use the results to improve our 1D stellar evolution models, which are still needed for following long-term evolution. Our new stellar models will impact many fields of astronomy because these models are used in stellar population synthesis, galactic chemical evolution models, and in the interpretation of extragalactic objects. 3D models are the future of star simulations so this project will keep Australia at the forefront of this field.
Huaiyu Yuan Macquarie University / The University of Western Australia Understanding continental lithosphere, its architecture and connection to surface mineral systems
Seismic recordings at stations in Australia and Eastern Asian will be inverted for the lithospheric velocity structure in these continental regions. The project is to apply a well-developed full waveform tomographic inversion code to study regions. Several novel approaches will be amended to this classic technique to focus on the crust and lithosphere at multiple resolution scale.

At continental and regional scales which this projects aims, fine scale structural imaging is important to find potential mineral-bearing path ways and to better understanding how they interact with the giant ore deposits at the surface. Investigating Australia’s lithospheric architecture has become a major theme of the Australian Geoscience community

The project will provide direct supercomputing support to several funded projects in Australia (UWA/Macquarie/Geological Survey of Western Australia), the US and China.

Tony Lucey Curtin University The Phenomenology of Unsteady Impinging Jets: Fluid Dynamics and Heat Transfer
The impingement of a fluid jet on a surface is a canonical problem in fluid mechanics combining the fundamentals of free-jet development, stagnation-point flow and boundary-layer growth. It is also of immense practical importance for its engineering application in heating or cooling a target surface. Through a combination of pioneering numerical and experimental studies, this project will elucidate the thermo-fluid physics of the base system and its extension to incorporate added unsteadiness through jet pulsations and both active and passive surface vibration. While advancing fundamental knowledge, the project will specifically determine the system configuration that would maximise uniform heat removal in a thermal-control technology. This will deliver new scientific knowledge and underpin the development of an energy-efficient thermal-control technology for widespread use in many areas of engineering.
Ricardo Mancera Curtin University Molecular dynamics simulation of biophysical phenomena
Molecular dynamics simulations will be used to study the behaviour of proteins at liquid interfaces, the misfolding and aggregation of proteins, the interaction of peptides with cell membranes, and the influence of cryoprotective agents on cell membranes. Characterising these biological systems will shed light on the biophysical mechanisms by which (1) proteins can be detected in electrochemical devices (2) proteins deleteriously misfold and aggregate in neurodegenerative states, (3) therapeutic and venom peptides penetrate and/or damage cell membranes, and (4) sugars and other simple cryoprotective agents affect cell membranes. The use of state-of-the-art high performance computing approaches to characterise biomolecular structure and function will enable the study in atomistic detail of how biomolecules interact with each other in normal, artificial and disease states, which will help in the design of better biotechnological and pharmaceutical approaches to improve health outcomes.
Toby Allen RMIT Mechanisms of membrane-charge transport and ion channel function
Ion channels catalyse selective transport of ions across cell membranes to enable electrical activity in the body. Although critical for action potentials in neurons, the mechanisms by which ion channels select for sodium remain elusive. We have demonstrated an efficient multi-ion conduction process where protein carboxylates play intimate and dynamic roles, leading to cooperative and favourable sodium binding. We will use free energy simulations to explain selective transport in bacterial and human sodium channels, as well as acid-sensing ion channels. We continue to study local anaesthetic and anti-epileptic binding to their target sodium channels to help guide future drug development.
Daniel Chung University of Melbourne Direct numerical simulation of wall-bounded and buoyancy-driven turbulent flows
The aim of this project is to investigate a number of fundamental wall-bounded and buoyancy-driven turbulent flows, including flows over spatially varying rough surfaces, flows over drag-reducing surfaces, boundary layers in the presence of free-stream turbulence and plumes in a turbulent environment. These flows represent major uncertainties in the design and operation of engineering systems, such as aircraft, ships and wind farms, and in the prediction of natural hazards, such as bushfires. The outcome of this project is improved models that will serve unprecedented clarity and precision to design and prediction.
Hugh Wolgamot The University of Western Australia Optimising operation and survivability of the CETO Wave Energy Converter through advanced modelling
This research project will continue work under the auspices of ARC linkage grant LP150100598 (‘Novel wave energy foundation solutions to survive extreme loads’) to better understand the extreme performance of the CETO wave energy converter (WEC) currently being designed at Carnegie Wave Energy (CWE). The work is using CFD intelligently to explore the non-linear response of CETO in extreme seas. This is possible, we believe (and we have shown in the first year of our project), through the use of transient focused wave groups – which represent extreme waves within a storm. Focused waves enable shorter computational runs and allow insight into the response of the WEC.

OpenFoam is used to solve the Navier-Stokes equations. The significance of the project is in the potential for improved estimation of extreme loads on wave energy converters so as to unlock reduction in foundation cost and ensure survivability.

Mahreen Arooj Curtin University Characterisation of Lysozyme and hydrophobic anions at an Electrified Aqueous-Organic Interface
The goal of this project is to understand the electrochemical behaviour of proteins and hydrophobic anions at liquid-liquid (oil-water) interfaces and to explore the use of that behaviour as the basis for new protein characterisation and detection tools. The ability to detect, characterise and quantify proteins using methods that are fast, sensitive, label-free and portable will enable a faster generation of analytical data and hence faster responses to the information obtained as exemplified by the glucose oxidase-based detection of glucose concentrations carried out on a daily basis worldwide by diabetic patients. The immediate significance is that the proposed studies at liquid-liquid interface enables a wider range of proteins to be studied; it may open up opportunities for protein detection that are relevant in disease management, in biopharmaceutical production, and in new methods for characterisation of proteins that are implemented with electronically-simpler instrumentation.
Joshua Hollick Curtin University 3D Reconstruction Processing for the HMAS Sydney (II) and HSK Kormoran 3D Imaging Project
The Sydney-Kormoran 3D Imaging Project aims to reconstruct complete photorealistic models of the HMAS Sydney (II) and the HSK Kormoran wrecks as they currently lie on the sea floor.

These two ships sank each other in November 1941 during WWII in an unlikely encounter 200 km off the Western Australian coast, west of Shark Bay. The event resulted in the loss of all 645 hands on the Sydney and 73 of the 390 crew from the Kormoran. In May 2015, a team from Curtin University, WA Museum and DOF Subsea used two Remotely Operated Vehicles (ROV’s) to photograph and video the wrecks collecting over 500,000 images and 300 hours of video. Using a technology known as photogrammetry and 3D reconstruction this data will be processed to generate models of both wrecks and to create content suitable for a virtual underwater exhibition to be developed by the WA Museum allowing visitors virtual access this site and experience the story.

Alexander Heger Monash University Fallback and Mixing in Supernovae from the Early Universe
Core-collapse supernova simulations have recently made considerable progress in explaining the explosion mechanism of massive stars. A number of successful 3D explosion models powered by the neutrino-driven mechanism have recently been become available, partly thanks to the advent of first 3D progenitor models provided by simulations of convective shell burning. Using efficient approximations for the neutrino transport, we can now follow the operation of the supernova engine sufficiently long to predict supernova explosion properties. We now evolve successful explosion models further to several hours to address fallback in “”marrginal”” explosions as a major uncertainty concerning the ejection of heavy elements by core-collapse supernovae. Addressing the dependence of fallback on the explosion and progenitor properties will help to explain pecuilar abundance patterns observed extremely iron-poor stars, unusual low-energy transient, and shed light on the neutron star and black hole mass function.
Claudio Cazorla The University of New South Wales Nanostructured multiferroic materials for efficient energy consumption in electronic devices
In memory devices, an electric current is passed through a coil in order to generate a magnetic field that reverses the orientation of magnetization in a storage bit. This process produces energy waste in the form of heat due to ohmic resistance. Due to the ever growing number of large data centres worldwide, such an inefficient form of power consumption by hardware facilities (and the accompanying energetic expenditure by cooling systems) is aggravating on the world scale the problem of energy sustainability. In multiferroics, however, it is possible to induce the unusual response of reversing the magnetization and electrical polarisation by using small electric fields. Exploitation of such a magnetoelectric coupling in electronic devices will make it possible to store information with minimal power consumption and energy waste. By working at the frontier of complex nanostructured oxide materials, I will design novel multiferroic nanomaterials with enhanced magnetoelectric properties
Charitha Pattiaratchi The University of Western Australia Developing better predictions for extreme water levels and waves around Australia
This project will improve predictions of extreme water levels arising from: tides, storm surges, surface gravity waves, continental shelf waves and meteorological tsunamis around Australia. The project will increase the accuracy of extreme water level predictions in selected regions of Australia by the inclusion of physical processes not previously considered. Research will apply hydrodynamic models (ROMS, SELFE) of the Australian continental shelf region to determine annual maximum water levels that will be used to estimate exceedance probabilities around the coastline. Multi-year hindcasts of the wave climate will be undertaken using SWAN and Wind Wave Model (WWMII). Coupled model runs between SELFE/SCHISM and WWMII will also be performed to investigate the effects of waves on the hydrodynamics.
Nikhil Medhekar Monash University In Silico Design of Nanoscale Energy Materials
Nanoscale materials underpin key advances in several technologies that are crucial for our energy and environment sectors. Novel materials such as atomically thin topological insulators and nanoscale alloys now offer a promise for truly next-generation applications in low-energy electronic devices and high performance batteries. In order to realise the true potential of these materials, we need to understand how their atomic structure influences the large-scale electronic, chemical and mechanical properties. The lack of this fundamental knowledge is a key bottleneck for a timely development of these novel materials.

This project aims to address this challenge by using advanced atomistic modelling techniques on massively parallel computers, and will accelerate the development of two key technologies that play a key role in energy and telecommunications sectors:

  1. High performance magnesium batteries and
  2. (2) Low Energy Electronics.
Evelyne Deplazes Curtin University Characterising the interactions of venom peptides with cell membranes and ion channels
Peptides naturally found in venomous animals are useful compounds for the development of antibiotics, chemotherapeutic agents or drugs to treat neurological disorders. Many venom peptides work by irreversibly disrupting cell membranes or by binding to proteins found on the cell surface. Characterising these interactions is key to understanding how these peptides work. Our research aims to use computational approaches to characterise the interactions of venom peptides with biological membranes and proteins to facilitate the design of therapeutically useful peptides. Firstly, we study how the membrane-binding properties of the spider peptide gomesin relate to its anti-cancer activity. Secondly, we investigate the interactions of spider and cone snail peptides with acid sensing ion channels found in neuronal cells. Knowledge gained from these projects will facilitate the future design of therapeutically useful peptides and contribute to the development of venom-based pharmaceuticals.
Ben Mullins Curtin University Multiphase CFD Simulation of Aerosol Filtration Processes
The overall objective of the research project is to develop and validate canonical models for liquid mist filters for application to gas-liquid, liquid-liquid, and gas/solid/liquid (e.g. diesel crankcase ventilation) separation systems – the design of which are currently largely empirical. This will be accomplished through development of novel CFD methodologies and comprehensive application-specific simulations of mist filtration processes. Experimental measurement of the complex multiphase flow physics in the porous filtration media at different scales (spanning from sub-micron to several cms) which are critical for the characterization of filter performance is often a challenging task. The present work aims to overcome these limitations inherent in experiments, through the application of a novel hybrid droplet/ particle-tracking CFD technique which models the sub-grid scales in a Lagrangian framework, in conjunction with highly resolved interface-tracking Eulerian framework for larger flow-physics controlled by length scales. This new computational framework is also applicable to a broader class of problems from a variety of natural and anthropogenic phenomena, e.g. aerosol dynamics during bubbling and splashing of waves.
Nigel Marks Curtin University Atomistic Modelling of Carbon Nanostructures
Computer modelling will be applied to carbon nanostructures relevant to condensed matter physics, environmental science, nuclear materials and biology. One major project explores the concept that carbon onions can convert to nanodiamond in a non-equilibrium process driven by kinetic energy. In conjunction with laboratory experiments, molecular dynamics simulations will be performed to verify and optimize the process. Another major project explores the possible dichotomy of graphitizing and non-graphitizing carbon. We will use molecular dynamics simulations to model thermal evolution of low-density carbons in order to underpin the graphitization process. A related project involves carbon black, a poorly understood material produced by combustion and the second most important greenhouse forcing agent after carbon dioxide. A computational chemistry approach will be used to develop an atomistic model for black carbon, enabling determination of the nanostructure-property relationship. A fourth stream concerns the effects of radiation on solids and molecules. Radiation damage and recovery in graphite, diamond and related materials will be quantified using molecular dynamics, while ab initio methods will be used to study the mutagenic effect of carbon-14 transmutation in DNA.
Andreas Wicenec The University of Western Australia Execution Framework prototyping and scaling for the SKA Science Data Processor
The Data-Activated Flow Graph Engine (DALiuGE) is a scalable execution environment to support continuous and data-intensive processing for producing science ready data products. Currently developed by the Data-Intensive Astronomy (DIA) group at ICRAR/UWA, DALiuGE is the ongoing prototype for the Science Data Processor’s (SDP) Execution Framework, a core component of the SDP and critical for its success.

DALiuGE has adopted a generic, data-driven approach, and has already driven small-to-medium real-life astronomical pipelines, including runs in the Amazon Web Services (AWS) and on the Tianhe-2 supercomputer in China.

The goal of this project is to test DALiuGE with a full-scale SKA1 deployment on Magnus. The goals of such large scale testing are three-fold: it would enable further validation of the SDP’s Execution Framework design, of our own prototyping work around DALiuGE, and it would retire technical SDP pre-construction risk associated with its architectural elements.

Hans De Sterck Monash University Advanced simulation methods for the coupled solar interior and atmosphere
This project has two goals. First, the project aims to develop and enhance leading numerical methods for complex magnetohydrodynamic simulations capable of handling sharp and dynamically evolving inhomogeneities, spherical geometries, and dramatic variations in density and wave speed across the simulation domain. Second, these methods will be applied to large-scale simulations of solar wave processes, which are fundamental to the transfer of energy from the sun’s interior to its outer atmosphere, to the acceleration of the solar wind that rushes past the Earth continually, and to solar activity in general. This will provide the best available modelling of how the sun’s atmosphere works, with direct implications for how the Earth’s space environment is determined by solar storms and eruptions.
Tiffany Walsh Deakin University Development and application of bio/nano interfacial simulations
This project utilizes developments and applications of molecular simulation to investigate bio/nano interfaces, with very strong support from both Australian experimental programmes in the ARC Centre of Excellence in Nano Biophotonics, and overseas experimental programmes at the Human Performance wing of the Air Force Research Labs in the USA. In this project we will develop new force-fields that are needed to describe novel biotic/abiotic interfaces using molecular simulation. We will use our new and existing force-fields to predict the Boltzmann-weighted conformational ensemble of materials-adsorbed biomolecules. These data are pivotal to understanding how to manipulate these biointerfaces; simulation brings valuable insights that are complementary to experimental approaches. The outcomes of our research will enable transformative advances in: (1) the bio-conjugation of upconversion nanoparticles for medical diagnostics, and (2) the design of DNA-based colormetric sensors for the in-situ monitoring of human vigilance, stress and fatigue.
Mohsen Talei University of Melbourne Prediction of noise and pollutant emissions by premixed flames
The project will use high-fidelity simulations to answer fundamental scientific questions relating to noise and emission produced by combustion in numerous applications such as gas turbines, industrial furnaces and internal combustion engines. An improved understanding of the physical mechanisms involved in sound and emission generation will facilitate a reliable prediction of these phenomena. This in turn will enhance our ability to develop effective strategies to reduce noise and emission in aforementioned energy producing systems. Reducing the combustion noise will also help us to avoid problems such as thermoacoustic instability occurring in lean-premixed combustors designed for the purpose of reducing NOx emissions.
Ravichandar Babarao CSIRO / RMIT In silico design of robust porous materials for gas storage, separation and sensing harmful gases
Metal organic frameworks are porous materials that hold the world record for specific surface area and storage of gases. Their development and application in practical conditions require stability in the operating environment. The project aims to use rapid computational screening tools to speed the design and development of robust metal organic frameworks for the storage , separation, detecting and capturing toxic gases. Tangible benefits will flow to the Australian industry, our environment, and our public health.

The aim of this research is to deploy atomistic modelling techniques to gain a fundamental understanding of what makes MOFs hydrothermally, chemically and mechanically stable, and to exploit this new understanding to guide development of robust hybrid porous materials for gas storage , separation, detecting and capturing toxic gases.

Andrew Ooi University of Melbourne Computational Fluid Dynamics Studies of Buoyant Channel and Rough Pipe Flows
This application is for use by two projects.

Project 1

DNS of turbulent natural convection in a vertical channel at high Rayleigh (Ra) and different Prandtl (Pr) values will be performed. With this data, we will investigate the scaling laws of mean flow quantities; specifically Nusselt (Nu) number relationships at high Rayleigh; and the effects of filtering large/small scales on the heat transfer. Results will shed light on how to apply the unifying theory of thermal convection (based on horizontal Rayleigh-Benard (RB) convection) in the vertical configuration for a wide range of Ra and Pr values.

Project 2

Another project will investigate the far-field acoustic spectra radiated from various bluff bodies. This includes investigation of a novel wall model for large-eddy simulations (LES) to determine its effect on far-field noise. Results will enhance understanding of the mechanisms underlying turbulence-generated noise and allow design of noise-minimising mechanisms for applications such as the current design of submarines for Australia.

Erdinc Saygin The University of Western Australia Seismic Characterization of Large N Seismic Datasets
We propose to use continuously recorded ambient noise datasets from Large N seismic sensor arrays in Australia to image the subsurface earth with innovative methods. Recent advances in seismic interferometric techniques offer an unprecedented opportunity to image and estimate physical properties in the subsurface without relying on man-made sources. By repeating the analyses, the time-lapse change in the seismic velocities and other physical properties of the earth can also be estimated.

We will also use Bayesian and full waveform inversion methods to model the subsurface using the waveforms derived in the first step. These methods explore the model space much more effectively than linearised ray based inversion methods and provide greater information on the uncertainty of the models.

Overall, this project offers an innovative approach to use these new “big data” seismic datasets, and the results will advance our knowledge of, and capability to image within, the earth.

Dave Edwards The University of Western Australia Analysis of complex genomes
My research team specialises in the analysis of complex genomes using next generation sequencing technology and bioinformatics. We develop custom algorithms and analysis tools as well as applying tools developed by other groups to gain a greater understanding of complex genomes and their expression. Our focus is on large plant genomes such as wheat, Brassica and chickpea, as well as the analysis of metagenomic and meta transcriptomic data, though we also undertake analysis of additional species such as seagrass, lea, lentil, lupin, arctic cod etc..
Hongwei An The University of Western Australia Effect of natural seabed on hydrodynamics around cylindrical structures
The project is supported by ARC DECRA Scheme (DE150100428). This project aims at investigating flow around and hydrodynamic forces on a circular cylinder placed near a plane boundary through a combined approach of physical model testing and numerical study. Specifically the following aspects of the flow characteristics and forces will be studied.

  1. Effects of a plane boundary and its roughness on steady boundary layer flow, pure oscillatory flow and combined steady and oscillatory flow characteristics around a circular cylinder such as onset of vortex shedding, flow transition from two dimensions (2D) to three dimensions (3D) and vortex shedding regimes.
  2. Effects of a plane boundary and its roughness on hydrodynamic forces on a circular cylinder subject to steady current, wave and combined current & wave loading, including the effect of non-collinear currents and waves.
Ben Corry Australian National University Simulation studies of biological and synthetic channels
Local anaesthetic, anti-epileptic and anti-arrhythmic drugs are all known to act by blocking a family of protein pores known as voltage gated sodium channels (VGSCs), thereby diminishing the electrical activity of nerve or muscle cells. Current drugs act on all sodium channel types, but there is a strong desire to be able to selectively target such medications to just one of the channel subtypes found in the body, thus reducing side effects while still obtaining a therapeutic effect. This project will utilise molecular simulation in parallel with experimental investigations to understand how both existing drugs and a number of new compounds under development find their target, where they bind, and how to make them more specific. This project will also use these channels as inspiration for the design of membranes containing synthetic channels that can mimic the biological counterparts in removing ions and toxic contaminants from drinking water supplies.
Lisa Harvey-Smith CSIRO ASKAP Early Science
The aim of this project is to provide HPC support to the Australian SKA Pathfinder early science program, thus providing scientific data to hundreds of astronomers across Australia and their international collaborators. The data will be used to study fundamental physics, the evolution of galaxies and cosmic magnetic fields. This project also supports the development of algorithms and code for data mining and machine learning techniques for use on large astronomical data sets.

This research will contribute to the development of smart data-sorting algorithms, pattern recognition, ways of finding signals in noisy data, imaging and machine learning. Advancements in these fields have many potential commercial applications. The project will also contribute to scholarly understanding of fundamental physics (specifically the fundamental nature of gravity) which touches all areas of science and technology.

Andrew Grime The University of Western Australia Advanced computing to transform design of offshore floating facilities
This project (supported by ARC Industrial Transformation Research Hub IH140100012) aims to address the critical engineering challenges associated with Australia’s next generation of offshore oil and gas projects, which will require innovative floating facilities. Advanced hydrodynamic modelling will be performed to better understand greenwater loading on floating structures, vessel motions during side-by-side offloading of LNG and the evolution of non-linear internal waves. High performance computing will use mainly OpenFoam and SUNTANS to undertake 2D/3D simulations with fixed/floating structures. Intelligent approaches such as the use of ‘focused wave groups’ and sliding mesh will be used, with the numerical results compared with experimental modelling results. The team of PIs have extensive expertise in High Performance Computing; this project will grow that expertise further and provide valuable resources for ECRs and PhD students.
Ricardo Mancera Curtin University Large scale molecular dynamics simulations of biomolecular systems
This project will use large scale computer simulation methods to describe the behaviour of a range of molecules of biological interest, such as cell membranes and protein complexes. These biomolecular systems have importance for our understanding of (1) cell damage during cryopreservation and dehydration, and (2) disease states such as neurodegeneration, chronic pain, stroke and AIDS. The use of sophisticated high performance computing will enable the comprehensive study of how molecules interact and assemble themselves into large macromolecular complexes in order to achieve their natural or designed biological functions.
Laura Boykin The University of Western Australia Global Food Security- Phylogenetics and Genome Assembly of the African cassava whitefly
Goal: To increase food security initially in Uganda, Tanzania and Malawi, by reducing the spread of whitefly-borne cassava-virus pandemics. This will be achieved by carrying out research to understand factors that drive populations of the vector of these diseases, African cassava whitefly, to become super-abundant. This in-depth understanding of the system will enable the creation, validation and dissemination of future durable solutions for cassava-whitefly control.

Computational: Bayesian inference is one of the most important methods for estimating phylogenetic trees in bioinformatics. Due to the potentially huge computational requirements, several parallel algorithms of Bayesian inference have been implemented to run on CPU-based clusters, multicore CPUs, or small clusters of CPUs.These phylogenetic programs utilize a Markov Chain Monte Carlo (MCMC) method for sampling tree and parameter space. We are interested in optimizing the MCMC approach for Bayesian phylogenetic analyses

Lloyd Hollenberg University of Melbourne Multi-Million Atom Quantum Computer Device Simulations
The construction and measurement of quantum computer devices based on phosphorus donor qubits in silicon is a major focus of the Centre for Quantum Computation and Communication Technology (CQC2T). In order to understand these devices and guide their design and fabrication, large-scale multi-million atom simulations are required to quantitatively describe phosphorus donor qubits in the silicon crystal together with nanoelectronic control gates. We have been part of the development of highly parallelised code based on the tight-binding NEMO framework at Purdue University (NanoHub). In this NCMAS proposal we will further develop and run this code on Australian based HPC resources providing strong support for the experimental and theoretical programs of the CQC2T.
Daniel Price Monash University Inhomogeneous cosmology in an anisotropic Universe
Discovery of the accelerating expansion rate of the universe by Australian and international researchers, for which the Nobel prize was awarded in 2011, has opened one of the most fundamental unsolved problems in physics — the nature of dark energy.

In this proposal we seek to investigate one of the main possible explanations for the apparent acceleration of the universe — namely that it is an apparent effect caused by the formation of non-linear structure. That is, the formation of galaxies has a `feedback effect’ on the expansion of the Universe, a hypothesis known as backreaction.

This is only possible with advancements in Numerical Relativity — solving Einstein’s equations directly on supercomputers. We are seeking to apply these mature computational tools, for the first time, to the problem of structure formation in the Universe. We aim to answer the following:

  1. Does the formation of galaxies and galaxy clusters change the expansion rate of the Universe?
  2. How do non-linear general relativistic effects change the large-scale galaxy distribution?
  3. Are simplified solutions to Einstein’s equations sufficiently accurate for forthcoming cosmological surveys?

The project has the potential to make a tremendous impact in the field if we are able to demonstrate that the formation of structures could lead to accelerating expansion.

Mark Thompson Monash University Transition, stability and control of bluff body flows
Separated flows occur in an enormous range of important environmental, industrial and manufacturing processes. Improved models and a better understanding of separated flows enable strategies to be developed to modify/control large-scale flow structures in complex flows, contributing to applications such as reducing drag on cars, trucks and trains, and even Olympic cyclists. Continuing NCI support is leading to significant advancements in understanding fundamental generic flow transitions and receptivities, and mechanisms to control wake development influencing aerodynamic forces. This application supports three ARC-funded projects, strengthens key international collaborations, and enables research programs of more than a dozen doctoral and post-doctoral researchers, contributing significantly to training future research leaders.
Christoph Federrath Australian National University Modelling the formation of galaxies, star clusters and binary-star systems
The formation of galaxies, stars and planets is fundamental to the evolution of our Universe, yet the primary physical processes controlling structure formation in the Universe are still unclear. We aim to advance our understanding of galaxy formation and evolution, as well star and planet formation by performing multi-scale, multi-physics simulations using two complementary numerical simulation techniques: smoothed particle hydrodynamics (SPH) and adaptive mesh refinement (AMR). The ultimate goal is to predict the star formation rate and mass distribution of galaxies over cosmic time, the initial mass function of stars, and the formation and evolution of binary stars and planets in astrophysical accretion discs.
Debra Bernhardt The University of Queensland New materials and fluids for catalysis, battery technologies and sensors
This project aims at gaining an understanding the properties and behaviour of nanoporous and nanostructured materials, determination of transport properties and nonequilibrium behaviour, fluctuations that are observable in small systems, and use of simulations to verify new relations in nonequilibrium statistical mechanics.

We will carry out calculations to determine the structure of the materials, effects of functionalization or doping of materials, interactions between materials and adsorbents and simulations of flow. Various porous materials and surfaces will be considered including functionalized nanotubes, titanium dioxide and graphene-like materials. Application of the materials for carbon dioxide conversion, battery technologies, sensors and catalysis will be studied. This will require a range of computational techniques including quantum chemical calculations for determination of minimum energy structures, quantum calculations of interactions between substrates and adsorbents, classical and quantum molecular dynamics simulations and quantum chemical transition state calculations.

Louis Moresi University of Melbourne Instabilities in the convecting mantle and lithosphere
We have a research program focused on understanding subduction processes and the evolution of congested subduction zones. We are also interested in understanding the basic processes by which the lower-most parts of the continents are recycled into the deep Earth: the mechanisms involved in the removal, how much of the crust can be removed, and the observable consequences such as regional and rapid uplift of the Earth’s surface.

We have been active in modelling general cases (e.g. when mantle plumes collide with subduction zones) and specific examples (e.g. a re-interpretation of Australia’s Tasmanide Orogeny). Future work will concentrate on the Banda Arc in the collision zone to the North of Australia, New Zealand’s congested subduction system, the Yakutat Terrane accretion in Alaska, and the Mediterranean collision zone. This work is a collaboration with Monash University, the University of Tasmania, the University of Southern California, and the University of Roma Tre.

We also address the fundamental question of how strongly the action of weather and climate at Earth’s surface can influence global tectonics.We aim to understand if the processes of erosion and sedimentation control the large-scale evolution of continents over geological time.

Combining numerical models and geological observables, we will study the feedback processes to unravel the formation and evolution of complex uplifted landscapes which occur during mountain building and mantle plume activity, or those developing in depressions such as intra-cratonic basins. These processes have not fully been investigated with high resolution 3D models before. This is a collaboration with Caltech.

Dietmar Mueller University of Sydney Geodynamics and evolution of sedimentary systems
This project will explore an untouched frontier: the simultaneous modelling of deep Earth and surface processes, from the global scale to individual sedimentary basins. We will develop and apply cutting-edge global mantle convection and regional basin simulation approaches to transform the seeding and testing of basin exploration models, extending their viability to complex, inaccessible remote and deep exploration targets. We will fuse multidimensional data into 5D basin models (space and time, with uncertainty estimates) by coupling the evolution of mantle flow, crustal deformation, erosion and sedimentary processes, achieving a quantum leap in basin modelling and petroleum systems analysis.
Nikhil Medhekar Monash University Atomistic Simulations for Electronic, Chemical amd Mechanical Properties of Nanoscale Materials
Nanoscale materials underpin key advances in several technologies that are crucial for our economy and environment. Materials such as atomically thin topological insulators, nanoscale alloys, and nanoporous materials are of interest for wide ranging, next-generation applications in novel electronic devices, rechargeable batteries, solar cells, and membranes for greenhouse gas separation. In order to realise the true potential of nanoscale materials, we need to understand: (1) how their atomic structure influences the large-scale electronic, chemical and mechanical properties, and (2) the underlying atomic-level mechanisms that control their growth and structure. The lack of this fundamental knowledge is a key bottleneck for a timely development of nanomaterials. The overarching goal of our work is to elucidate this fundamental understanding using atomistic first-principles and molecular dynamics simulation methods. Since these simulations are computationally extensive, the access to the high-performance parallel computing resources provided by NCMAS is crucial for the success of our proposed work.
Heather Sheldon CSIRO Geological simulation using MOOSE: applications to mineral exploration and CO2 sequestration
This project uses the parallel computing capabilities of Magnus to simulate coupled geological processes, with application to mineral deposits and CO2 sequestration. Simulations will be used to: (1) improve our understanding of mineralisation; (2) provide mineral explorers with a low-cost tool to identify targets for drilling; (3) explore the impacts of CO2 sequestration on the geomechanical stability of the surrounding rocks and land surface. To date, much of this work has been performed using commercial simulation codes on desktop computers, which limits the size, number and speed of simulations. This project builds on our previous work to transfer the simulation workflow onto Magnus using MOOSE, an open-source simulation tool that can exploit the massively parallel architecture of Magnus. The new workflow will enable us to perform simulations at sufficient resolution to capture features at a range of scales, as well as facilitating parameter sensitivity analysis.
Chunsheng Lu Curtin University Novel plastic mechanisms at the nanoscale: an atomistic study
This project aims to use molecular dynamics simulations to reveal novel plastic mechanisms of semiconductor ceramics at the nanoscale. The project is a continuation of our studies that have been supported by the ARC (No. DP0985450).

Conventionally, ceramics such as silicon carbide and zinc oxide are brittle at the macroscale. Lack of deformability has been a long standing obstacle to their wide applications. Recently, transmission electron microscopy in-situ test catches the evidence of plastic deformation in nanostructured ceramics/semiconductors. However, plastic deformation mechanisms remain unclear since the speed of structural evolution in these materials is much faster than that of the recording respond of a microscope. This project is designed to find the missing details via an atomistic perspective.

The outcomes will provide a deep understanding of unknown plastic mechanisms, as well as a guidance on developing the high ductility for conventional brittle materials.

Ante Bilic CSIRO Computational design of new materials
Atomic structure is the most important piece of information about a material. From its knowledge all physical properties are determined and, in principle, can be calculated using first principles methods. The prediction of stable structures and materials, however, remains a challenging problem. While the ability to predict the material structure is desirable in situations where experimental data and tools are of limited use, the most exciting possibility is the computer discovery and design of new materials which can then be synthesized and have useful applications. The key aim of our approach is to develop a new materials enigmatics framework, based on the high-throughput computational screening of hypothetical structures, to determine the optimal design of candidate materials for technological applications. Thermoelectric materials are chosen as the first test bed for the materials enigmatics platform.
Claudia Lagos The University of Western Australia Exploring the parameter space of SURFS (Synthetic UniveRses for Future Surveys)
Galaxy formation research is moving towards a precision era, in which simulations are required to have a good handle on the degeneracy of the parameters involved in the physics that go into it. At ICRAR we are pursuing one of the most ambitious simulation projects that will be the cornerstone for future telescopes and galaxy surveys (e.g. SKA and 4MOST). This project consists of a suite of N-body simulations following the growth of structures in our Universe, coupled with a state-of-the-art semi-analytic model that follows the formation and evolution of galaxies. One of the drawbacks of the latter is the large number of free parameters, and the little understanding of how correlated and degenerate they are. Here we propose a unique parameter-space study of the model that will shed light into two fundamental questions: (i) which observations place the most stringent constraints on the physics of the model? (ii) Is the physics implemented sufficient to describe the observable Universe?
Jatin Kala Murdoch University Past and Future Climate Extremes in Western Australia
The southwest of Western Australia is a region of significant agricultural production and an internationally recognised biodiversity hotspot. Whilst the region is projected to experience a warmer, drier future, associated increases in variability are of concern to both agriculture and the native estate. Farmers will need to make sowing and variety choices not only to minimise frost risk whilst ensuring adequate soil moisture throughout the season but also to avoid temperature extremes during grain filling whereas conservation managers will need to adapt management strategies to ensure resiliency under a varying climate. We propose to define the significance of temperature and rainfall extremes in both current and future climate on cropping and native vegetation through dynamical downscaling current and projected climate, to define the frequency of extreme events not only seasonally and spatially, but during key times in the biological calendar. This project will provide valuable information on the future viability of agriculture as well as assisting the promotion of resiliency within the native estate. The project will also provide valuable information on extreme weather events impacting the region, such as bush-fire weather, hail-storms etc, and help develop better adaptation strategies to such events.
Claudio Cazorla The University of New South Wales Nano-structured multifunctional materials for solid-state cooling
Current refrigeration methods are neither energy efficient nor scalable to small dimensions. These limitations represent a major obstacle to the development of next-generation electronic devices since heat must be removed from integrated circuits in order to deliver optimal performance. Solid-state cooling represents an elegant solution to these problems since this is an energy efficient technology that can be scaled down to few nanometers. Solid-state cooling is based on the utilisation of “caloric” materials, which undergo a significant change in temperature when an external electric, magnetic, or mechanical stress field is applied on them.

Unfortunately, solid-state cooling currently suffers from reduced temperature spans and operates efficiently only at cryogenic conditions. These drawbacks could be overcome by a careful selection of materials that exhibited enhanced responses to external stimuli. However, traditional screening of caloric compounds mostly is based on inefficient trial-and-error experiments that are technically intricate and cost-ineffective. Consequently, although the promise of caloric materials is great, progress in solid-state cooling applications remains hampered.

By working at the frontier of computer simulation methods, this project aims to establish a systematic design of novel caloric compounds with improved cooling performances. To this end, we will explore the cooling capability of a number of nano-structured multifunctional materials (e. g., metal oxides and fast-ion conductors in thin film and superlattice geometries) by using first-principles computer simulations.

Aijun Du Queensland University of Technology Nanomaterials for Energy, Nanoelectronics and Environmental Applications: Contribution from Modelling towards Rational Design
Material properties are in principle determined by electronic functionality and are difficult to manipulate and characterize experimentally. Theoretical modelling can provide crucial insights “”from the bottom up”” into technology breakthrough. This project will provide new understanding about how to design (i) non-precious catalyst to improve the sluggish kinetics for oxygen-reduction reaction at fuel-cell cathode; (ii) new molecular architectures with unique electronic structure for nanoelectronics; (iii) novel catalysis for CO2 capture and conversion into alternative fuel cell; (iv) new 2D topological insulator materials for spintronics; (v) novel 2D materials for photovoltaics and Photocatalysis applications; and (vi) new 2D Dirac materials. Theoretical insights will have great potential to facilitate energy, environment and nanoelectronics advances in nanotechnologies.
Mike Ford “University of Technology, Sydney” Nanostructured Materials for Energy Efficiency Applications
This proposal supports two successful ARC Discovery Projects: DP150103317 and DP160101301. Both projects use a combination of computational and experimental methods to develop and discover new materials for energy efficiency applications.

In the first, practical anti-reflection coatings based on composite nanostructures of metal and high conductivity ZnO nanorods to improve the efficiency of light emitting diodes will be developed. The proposed research will deepen our understanding of the fundamental mechanisms involved in plasmonic interactions in low loss ZnO materials and will facilitate progress in a wide range of important practical applications, such as solar cell devices, chemical and biological sensors, photo-catalysts and fuel cells, water splitting and high-speed photonic devices.

In the second project, computational methods will be used to discover new hybrid van der Waals materials built from combinations of 2D layers, such as hexagonal boron nitride, phosphorene and graphene. In parallel, experimental methods will be developed to manufacture the most promising candidates identified from the calculations. The outcome will be an extensive database of materials properties, clear direction on how to control material properties and manufacturing protocols to build a wide range of new materials which could be used in Australian industry for new product lines. We intend to target materials with specific applications to photovoltaics.

First principles quantum chemical calculations, using Density Functional Theory (DFT) based methods will be used to study the properties of these composite nanostructures. These are very large parallel calculations requiring HPC facilities in order to access sufficient memory and to run the calculations in a reasonable timeframe. We are requesting a total of 200K CPU hours on Raijin to undertake the proposed research. Machine learning approaches will be combined with the DFT methods to allow high throughput screening of different combinations of 2D materials.

Rie Kamei The University of Western Australia Full waveform inversion of complex seismic data sets
A high-resolution model of subsurface elastic parameters is crucial for various energy geoscience applications including the exploration, discovery, development monitoring of valuable resources such as petroleum and minerals. Full waveform inversion (FWI) is an advanced approach to provide accurate models of seismic velocities, attenuation and so on by solving a nonlinear inverse problem. However it requires significant HPC research to make it tractable since our algorithms can require 10-100 GB of memory, seismic data sets can range in size from 10TB to 10PB, and the imaging/inversion algorithms require 10’s to 1000’s of Exaflops. To reduce complexity of the problem, FWI has conventionally been performed by assuming Earth is acoustic (i.e., fluid). While continuing to working on real data application of acoustic FWI, we formulate FWI with elastic theory (i.e., solid Earth). This leads to much more complex and expensive computational problems.
Pascal Elahi The University of Western Australia Building Synthetic UniveRses for Surveys
The coming decade will transform our understanding of galaxies as results of enormous galaxy surveys on next generation telescopes such as the Square Kilometre Array and instruments such as the 4MOST. Realistic synthetic galaxy surveys based on large-scale cosmological simulations of galaxy formation are crucial to planning these and astrophysical interpretation of their results. We will perform the largest cosmological simulation ever run in the Southern Hemisphere coupled to state-of-the-art galaxy formation models to create synthetic universes capable of being directly compared to cutting edge observational programmes, allowing us to test our theories of dark matter and galaxy formation and evolution.
Suresh Bhatia The University of Queensland Interfacial Barriers for the Transport of Nanoconfined Fluids
This project aims to make ground-breaking advances in the modelling of transport in nanoporous materials applied in emerging gas separation and storage technologies, by determining the interfacial barriers critical to the entry and exit of molecules from their nanostructure. The relative importance of the interfacial resistance scales inversely with system size, which is a significant impediment to developing efficient systems at the nanoscale where it becomes governing. Underpinned by simulations of the dynamics of targeted gases in adsorbents with distinctly different nanostructures, and at interfaces within mixed matrix nanocomposite membranes, the research will deliver a powerful new simulation tool to simultaneously quantify interfacial transport resistances and system size-dependent transport coefficients. This will enable the optimal design of a wide range of emerging nanotechnologies for gas separation and storage, including CO2 capture.
Ekaterina Pas Monash University Development and Application of Quantum Chemistry Methods for the prediction of physicochemical properties of ionic materials
Ionic materials (IMs) in the form of ionic liquids and plastic crystals have been gaining a considerable interest due to their unique properties that have opted them as electrolytes and solvents of the future. The project aims to develop cost-effective quantum chemical methods and robust force fields for the accurate prediction of structure and energetics, transport and thermodynamic properties of novel IMs and their mixtures with traditional molecular solvents. The significance of this research will be in the ability to easily select best candidates out of hundreds possible combinations of IMs that have desired properties for an application at hand.
Cullan Howlett The University of Western Australia SONGS - Simulations of Non-standard Gravity for Surveys
Our current cosmological model points to the fact that over 95 per cent of the present-day energy-density of the Universe resides in the form of mysterious dark matter and energy, however current data shows some tension with the predictions of this model. Understanding the source of this tension, and ultimately the nature of the “”dark sector”” is a key science goal of future large Australian galaxy surveys such as those carried out by ASKAP, TAIPAN and the SKA. The aim of this project is to produce the most detailed simulations of large-scale structure in non-standard cosmological models to date, simultaneously exploring the effects of different theories of gravity on the wide range of scales probed by these surveys. These simulations will allow us to test the ability of future surveys to achieve there scientific goals, identify signals and novel observables in the data that we can use to constrain our models, and ultimately help to maximise the scientific output from next generation datasets.
Charlotte Welker The University of Western Australia Playing on the E-STRINGS: Effects of STReam INfall on Galactic Structure
In standard cosmological models of structure formation, small fluctuations of matter density in the early Universe lead to the formation of the “cosmic web” that we observe in large spectroscopic surveys and simulations. This term designates the highly anisotropic distribution of matter on largest scales, made of massive clusters –where massive galaxies form and reside with their satellites – connected through filaments – along which smaller haloes and galaxies drift – framing the honeycomb-like structure of walls of lower density. Such a structure conditions the geometry and dynamics of the gas flows from early times onwards. In the early Universe, gas trapped in collapsed dark matter halos is funnelled through cold filamentary streams shaped by the cosmic web and advected towards the centre of forming galaxies, therefore transferring part of its angular momentum (rotation). Over cosmic times, gas rarefies and the environment evolves through a large range of small-scale processes including hydrodynamic instabilities or feedback from black holes and supernovae. This, in turn, affects drastically the morphology and internal dynamics of galaxies.

Next generation telescopes, such as the Square Kilometre Array (SKA), combined with ongoing and upcoming Integral Field Spectroscopy surveys such as SAMI (Anglo-Australian Observatory) and MUSE on the VLT (Very Large Telescope) promise to probe the gas dynamics on a sufficiently wide range of scales to analyse these multi-scale interactions between galaxies and inflows. This will likely transform our current understanding of how galaxies form and evolve with their environment over cosmic time.

The goal of E-STRINGS is to produce a suite of highly resolved synthetic galaxies, galaxy groups and clusters sampling a large range of masses embedded in an extensive range of realistic anisotropic environment types as defined by the cosmic-web. This unprecedented suite of simulations will allow a close-up study of interactions between galaxies and inflows down to dwarf galaxy mass scales and produce results to be compared against real data. Achieving sufficient resolution while sampling enough environments and preserving our ability to perform a multi scale study is computationally extensive.

Kerry Hourigan Monash University Advanced Modelling of Fluid-Structure Interaction and Biofluid Flows
This fluids engineering project aims to gain a greater understanding of fluid-structure interactions, which underpin many industrial, natural and biological applications. The project is bringing together powerful engineering tools of computation, imaging and control systems. We are now focussing on bluff body and particle flows that are involved in energy harvesting, marine offshore structures, aquatic sports, and bioreactors and tissue engineering. The specific project aims at a comprehensive understanding of the motion of vibrating, rotating and rolling bodies, including near solid and free surfaces, which are currently poorly understood across a range of Reynolds numbers.
Debra J Bernhardt The University of Queensland Computational chemistry for clean energy applications
Computational chemistry aims to provide insight into materials and chemicals for clean energy applications. This project focuses on three technologies: rechargeable batteries, hydrogen storage and gas clathrates. The mobility of lithium and sodium in the cathode, anode and electrolyte of a lithium or sodium rechargeable batteries will be studied to assist in design of more efficient batteries. Hydrogen (H2) is an attractive alternative to fossil fuels, however storage of H2 is problematic. Pristine carbon materials only weakly adsorb it, and it is difficult to extract from strongly binding metal hydrides. We are therefore investigating doped materials for this purpose. Methane (CH4) clathrates are crystalline structures incorporating CH4 in water cages, forming under high pressure conditions. Their formation is problematic for the transport of CH4 as they can result in blockage of pipelines and therefore we are investigating chemicals for use as inhibitors to their formation.
Feifei Tong The University of Western Australia Effects of sharp edges on fluid-structure interactions
This project aims to characterise the interactions between fluid and sharp-edge structures through numerical modelling. A structure is likely subjected to a periodic force exerted by flows and large-amplitude vibrations thanks to vortex shedding, such as vibrations of platforms in ocean currents and bridges in the wind. Structures with sharp corners, as a result of marine growth for instance, distinguishes them from smooth-edged bodies in that they constrain the locations of flow separation and this implication to fluid-structure interactions is poorly understood. The knowledge gained from this project is both fundamental considering the rich physics displayed by the flow and applied due to engineering applications.
Tara Hopley Department of Parks and Wildlife Using genomics to assist conservation of Western Australia biodiversity
Our team uses genomics techniques to identify levels of genetic and taxonomic diversity in Western Australian flora and fauna to inform conservation decision making. This project will support bioinformatic analyses of genomic data for a number of sub-projects including investigating adaptive variation in plant species across climate gradients, investigating cryptic taxonomic diversity in plant genera in the Kimberley, and phylogenomics and genetic diversity of a range of threatened mammal species in Western Australia for fauna restoration projects.

Results from these projects will be used to inform conservation-planning in the State, for example, by developing seed-sourcing guidelines to develop climate-resilient restoration plantings, species delimitation to support conservation listing of rare and threatened species and to support planning of translocations for fauna restoration projects.

Chunyan Fan Curtin University Fundamental Study of Adsorption in Novel Micro- and Mesoporous Materials
The proposed project aims to conduct a systematic investigation of the mechanisms of adsorption of different gases in the novel micro- and mesoporous materials. Adsorption has been one of the most important methods applied for the characterization of porous materials. To improve the characterization method, it’s essential to understand well the mechanism of adsorption process in porous solids, in which various interesting features have been observed.

Through the current project of “”Fundamental Study of Adsorption in Novel Micro- and Mesoporous Materials””, our in-house code of Monte Carlo and kinetic Monte Carlo methods have been fully developed with the openMP parallelization. The performance of our codes has been successfully tested with different systems including the vapour-liquid equilibrium of different gases, adsorption of gases on homogeneous surface and pores. To extend our research to more complex and realistic systems, a larger Merit allocation is required.

Ananthanarayanan Veeraragavan The University of Queensland Simulations of Microcombustion for Portable Power
This project will investigate, through numerical simulations, the operational regimes of micro/mesoscale combustors as an option to provide portable power in the range of 10-100+ Watts. This is a power range in which traditional batteries become very bulky/heavy and diesel generators cannot be scaled down. The applications include a broad range such as portable power for small and remote homes or in-the-field applications. Microcombustion technology is an attractive option as it leverages the much higher energy density of hydrocarbon fuels, which is typically 50 times or more than that of lithium-ion batteries. Solid state power conversion using thermophotovoltaics (TPV) will be considered in this work to avoid viscous/mechanical losses arising from scaling down turbo-generators. We aim to simulate the coupled microcombustion and TPV problem in order to identify optimum material choices, bandgap of the PV material, and combustor design parameters capable of achieving high efficiency.
Vishnu Pareek Curtin University Multiphase flow in process systems
This is a combined project for computational requirement by six different studies as summarised below.

  1. Study-I-CFD simulations of gas-solid flow to design novel settling tank: This study includes FLUENT simulations of gas-solid flow in industrial-scale settling tank.
  2. Study-II-CFD-DEM simulations of gas-solid flow in bubbling fuidized bed (BFB): This study focuses on understanding on gas-solid hydrodynamics using discrete element model (DEM) simulations biomass pyrolysis reactor.
  3. Study-III-Direct numerical simulations (DNS) of single or few bubbles in the flow field to understand the onset of the churn turbulence regime from the bubbly flow regime.
  4. Study-IV: CFD modelling of bubbly flow in gas induced stirred tank
  5. Study-V-CFD simulations of a novel green technology of regasification of LNG
  6. Study-VI: Use of computational chemistry to determine the applicability of Electrochemically Mediated Amine Regeneration to Natural Gas Sweetening.
Matthew Bellgard Murdoch University Assembly of premium malting and wild barley genomes
Barley (Hordeum vulgare L.) is among the world’s earliest domesticated and most important crop plants. On the Pawsey Magnus and Zythos resource we have previously assembled six individual cultivars using whole genome Illumina sequences (WGS), and which has resulted in soon to be published results. In this new application we aim to assemble and annotate a further 7 Australian barley cultivars. These assemblies will be utilised for comparative genomics analysis to identify genetic variants associated with crop traits such as high malting quality, adaptation to abiotic stresses and increased yield. The previously assembled genomes will also be compared, as well as against the soon to be published International Barley Genome Sequencing Consortium (IBGSC) barley reference genome. The resources generated in this study will be published in high impact journals and international databases triggering further functional genomics and improved breeding programs.
John Sader University of Melbourne Mapping the viscoelastic behavior of simple liquids at ultra-high frequencies via large-scale molecular dynamics simulations
Understanding the ultra-high frequency mechanical response of simple liquids is essential in design of nanomechanical oscillators that operate in physiological (liquid) environments. Mechanical stress relaxation processes involved here are also important in viscoelastic response of thin films confined to molecular dimensions and subject to high frequency oscillatory deformation which is important in nanotribology.

While all liquids are expected to exhibit viscoelastic behavior at frequencies greater than their relaxation rate, it is a challenge to experimentally quantify the viscoelasticity of simple liquids at ambient temperature, which have average relaxation times in the nano to picosecond range.

We recently developed a novel approach based on classical molecular dynamics simulations for determining the mechanical spectra of simple liquids in the gigahertz frequency regime over a broad range of temperatures. The results of our investigations are validated against experimental values for temperature dependence of glycerol mechanical spectra at a fixed frequency.

We propose to apply our novel approach on series of molecular liquids and metal nanostructures immersed in these liquids. The outcome of our simulations will elucidate molecular mechanisms of dissipation resulting from ultra-fast frequencies deformation and help to reveal operating regimes of nanomechanical oscillatory devices immersed in liquids.

Consequently, this computational effort will help to unlock the possibility of achieving molecular scale mass detection in liquid using ultra-small mechanical sensors, with potential applications in targeted medicine and drug delivery. Advancement of diagnostic and detection methods that would be enabled with this study is also well aligned with Practical Research Challenges in areas of medical technologies.

Dino Spagnoli The University of Western Australia Modelling surface processes on the oxide layer of AlGaN/GaN based sensors
Chemical and biochemical semiconductor based sensors are used in a wide range of applications from real-time hazard systems to environmental monitoring. Sensors are transducers that transform the target chemical binding energy into an electrical signal. The induced surface and interface charges in the GaN based semiconductors are used to realize very sensitive sensors for the detection of different ions, gases and electrolytes. The aim of the project is to build a more realistic model for the AlGaN/GaN based semiconductors. The project will advance the theoretical model for explaining the mutual coupling between surface adsorption of chemical/biochemical analytes and the electron transport in sensors by explaining processes on the native oxide layer that is found to be at the solid-liquid interface. The goals of this project will impact the semiconductor and sensor community as well as other research areas such as corrosion, quantum transport theory, and environmental monitoring.
Michelle Spencer RMIT New Molecules and Materials for Battery Electroytes and Electrodes
One of the major challenges in the 21st century is energy storage for renewable energy solutions. While wind and solar technologies produce clean energy, they are of variable intensity at different times of the day and year. The development of suitable energy storage systems, such as batteries, holds the key to preventing the fluctuations inherent in these renewable energy outputs. Current Li-ion batteries can be prone to degradation, low thermal tolerance and thermal runaway. Hence new materials need to be developed to improve battery performance and stability. The aim of our project is focued on developing silicon-based nanomaterials as well as new electrolytes molecules that may achieve this. Our work is significant for providing new materials that could be implemented in batteries for hybrid vehicles, as well as storage of electricity generated from clean technologies.
Shahab Joudaki Swinburne University of Technology Testing Gravity on Cosmic Scales with Weak Gravitational Lensing and Redshift Space Distortions
The apparent existence of “”dark energy”” compels us to test the laws of gravity across the scale of the Universe in multiple ways. Only a powerful combination of two observables, gravitational lensing and galaxy velocities (giving rise to “redshift space distortions””), will pin down the physics of gravity. We will use state-of-the-art measurements of weak gravitational lensing and redshift space distortions, partly overlapping on the same part of the sky, to constrain deviations from standard General Relativity on cosmic scales. Our weak lensing measurements are obtained from the Kilo Degree Survey, which is currently the world’s most advanced weak lensing survey, while the redshift space distortion measurements mainly come from the 2-degree Field Lensing Survey, specifically designed to overlap on the sky with the lensing survey. This combination of observables is unique and our access to the datasets from the Kilo Degree Survey and the 2-degree Field Lensing Survey is exclusive given our leading roles in these surveys. Our cosmological constraints on modified gravity from these measurements will therefore be highly competitive and result in high impact scientific publications.

Our computations employ a modified version of CosmoMC, which is a Fortran Markov-Chain Monte-Carlo engine for exploring cosmological parameter space, and require parallel computing using a large number of cores.

Ivica Janekovic The University of Western Australia Data Assimilation on for the Western Australia using Regional Ocean Modeling System
Data Assimilation (DA) is currently in the focus of numerical modelling, for the atmosphere and ocean. Benefits of using DA are seen from superior re-analysis (i.e. ECMWF weather reanalysis for climate studies) to the now days weather and ocean forecasts. It is used by many end-users ranging from scientific projects to every day people’s activities.

This project aims to use existing observational IMOS data infrastructure in the Western Australia (HF radars, Sea Gliders, ADCP data, ARGO profiles, SST, SLA) combined at the same time with model dynamics. Typically during one 4-day DA cycle we’ll use ~2 mill. observations. Applying mentioned system we can estimate ocean state (for example sea level, currents, temperature) taking at the same time the best from the observations and model dynamics in a consistent way.

However, DA is an expensive task from the computational point, solving a real-life applications is only possible on the HPC, simply as dimensionality of the problem is big.

Erdinc Saygin The University of Western Australia Multiscale Seismic Imaging of South East Asia
This project is the continuation of the previous allocation (pawsey0109) with the same title. Please note that due to the data delivery delays, we could not utilise well the first 2 quarters. However, our usage increased drastically during 3rd quarter (over 110%) and it continues to increase during this term.

In this project, we will image the seismic structure of Southeast Asian lithosphere by full seismic waveform data, and autocorrelation of scattered seismic wavefield. Adjoint waveform inversion is a technique developed over the past decade that achieves unprecedented resolution by utilising all of the information contained in the seismic waveforms. The results will reveal information about the 3D structure of SE Asian crust, which is relevant to seismic hazard studies, regional tectonics and mineral exploration.

Ben Thornber University of Sydney Mix in high-acceleration implosions driven by multiple shocks
This proposal focuses on inertial confinement fusion (ICF), where a millimetre sized capsule containing Deuterium-Tritium fuel is compressed extremely rapidly by very powerful lasers. At a critical time, if the pressure and temperature is high enough, a fusion reaction occurs and energy is released. On a 50 year timescale, practical reactors could be achieved; however this is reliant on the success of the current US National Ignition Facility experimental campaign which is aiming to achieve the first controlled ICF reaction. To assist in this challenging program, this proposal will undertake detailed simulations of a representative collapsing ICF capsule to shed light into mixing and penetration of the shell material with the fuel in the capsule. This mixing and penetration can significantly modify the temperatures and pressures in the core of the capsule, thus preventing ignition. A detailed understanding of this process will give a useful insight into current NIF experiments.
Michelle Spencer RMIT Modelling Nanoscale Materials for Sensing and Device Applications
The discovery of novel nanoscale forms of different materials with unique properties makes them extremely promising to assist in enhancing current technologies as well opening up new application areas. In order to realise the full scope of these novel structures, an understanding of the structural and electronic properties is necessary. Information about their surface reactions is also crucial for sensing, storage and electronic device applications in particular. Using highly demanding quantum mechanical based calculations this project aims to provide critical information needed to realise the full potential of these nanomaterials as well as to steer their experimental development. The focus will be on semiconductors and oxides, metal oxide nanostructures, and organic systems, for gas and biological sensor as well as storage and electronic device applications.
Paul Cally Monash University Numerical modelling of MHD effects and sunspot interior structure and dynamics
Helioseismology is the study of the variations in the internal structure and properties of the dynamics of the Sun from measurements of its surface oscillations. With the 2010 launch into space of the Solar Dynamics Observatory (SDO) the extent and quality of raw surface oscillation data has never been better. However, advances in theory and modelling are still required to fully utilize these data, especially in magnetic active regions and sunspots, where the physics is poorly understood. Over a decade ago investigator Cally initiated the computational simulation of magnetohydrodynamic waves in sunspots, where strong magnetic fields and severe gravitational stratification produce complex behaviours in the waves we use to probe the interior. In the last few years several advanced 3D parallel codes have been developed to extend these studies. The code we use (SPARC), developed by S. Hanasoge at Stanford (now Tata Institute Mumbai) is probably the best and most flexible of these. We use it to quantitatively explore the complex wave interactions predicted in simpler models by Cally and co-workers by forward-modelling solar oscillations in sophisticated model sunspots. This allows us to refine current helioseismic inversion techniques that are currently fooled by these wave interaction and conversion processes. We also aim to improve the Hanasoge code to more realistically treat the atmosphere overlying active regions, where currently simplistic approximations are made. Interpretations of available results from the SOHO and SDO missions can be re-evaluated with these computations. The CPU time requested for this project will also support the closely related solar dynamo work (using the PENCIL code) of postdoc Sarah Jabbari, who is joining the group in November 2016.
Simon Driver The University of Western Australia Spectral Energy Distribution Fitting for GAMA & WAVES
Using multi-wavelength data from a suite of ground-based and space-based facilities, the GAMA & WAVES project has measured the energy output of over 400,000 galaxies from the far-UV to the far-IR (0.2 to 500 microns) over 8 billion years in look-back time. We now wish to model these data using a well established astrophysical code to extract robust meaningful measurements of the stellar mass, dust mass and unattenuated star-formation rates. The code we will employ is the popular energy-balancing code MAGPHYS. The data will be used to study the evolution of dust mass, stellar mass, and stellar energy production over an 8billion year timeline.

Currently, all GAMA data releases are generated using Magnus. The addition of ESO VST and ESO Vista data means new data releases will be required for many of the GAMA regions

Eric Moses The University of Western Australia Statistical Genetic and Epidemiological Analyses for Complex Diseases
The projects involve the compilation, installation and application of bioinformatics statistical analysis software developed specifically for analysing epidemiological and next-generation sequencing genomic and other large “”omic”” data sets (i.e. metagenomic, transciptomic, methylomic) from large population samples and family-based samples, to identify risk variants involved in common complex diseases such as, cardiovascular disease, diabetes, asthma, and cancer. We currently have several international, national, and state funded project to analyse these data sets. These include NHMRC funded projects on Pre-eclampsia, Schizophrenia, Sleep disorders, and population based whole genome sequencing. I These large “”omic”” data sets require access to a supercomputing environment in order to be processed and analysed in a time-efficient manner.
Michael Dentith The University of Western Australia 3D Inversion of Magnetotelluric Data Applied to Exploration for Natural Resources - III
Magnetotellurics (MT) is a geophysical method that maps variations in electrical conductivity in the deep Earth. Modelling MT data is computationally intensive, especially the 3D modelling algorithms. Recently proposed regional-scale exploration models emphasize the role of structures in the deep crust and mantle as conduits for metal-bearing fluids. These are detectable using MT.

The Centre for Exploration Targeting has an active programme of MT surveying as part of on-going research on regional-scale mineral prospectivity. This work is funded by the WA Government’s Exploration Incentives Scheme, the Minerals Research Institute of WA (MRIWA) and the Federal Government’s Science and Industry Endowment Fund (SIEF) and Geoscience Australia (two extra sources of funding since previous application).

The proposed project is to continue on-going 3D MT modelling work associated with on-going large multi-year research projects, both confirmed and currently under review.

Matthew Tuson The University of Western Australia Statistical analysis and research conducted by the Centre for Applied Statistics (CAS), UWA 2017
This project consists of collaborations between members of CAS and other parties, which generally involve the development of efficient statistical techniques for the analysis of data. Examples include the investigation of genetic influences of complex disease; assessing algorithms for sleep state classification; developing improved methodology for modelling growth patterns in children and the progression of Alzheimer’s disease; improving classification methods for fish catch rates in geographical areas; investigation of missing data problems; and the ongoing development and software implementation of shape-constrained regression and other optimisation techniques. During 2016 awareness of our allocation expanded substantially. Rather than defining all potential uses in a project summary, this application may be unique in that we wish to maintain our allocation so that students and members of CAS may utilise Magnus as required. This need reflects the dynamic nature of our research team.
Craig O’Neill Macquarie University Evolution of subduction systems in the Precambrian - Insights from ASPECT
Subduction is a fundamental driver of plate tectonics, and the most important process for Australia’s mineral potential. The vast majority of world-class deposits are formed in subduction settings today, and yet the style and dynamics of subduction has been suggested to have evolved significantly since the early Earth. One of the challenges in modelling these processes is the interaction of subduction dynamics with the evolution of the mantle interior, as the latter not only evolves in temperature, but also in its internal dynamics, and this can have a dramatic influence on the style and nature of subduction – and hence the settings for mineralisation in Precambrian Australia. We will use a modified version of the community code ASPECT including melting and melt transport, crustal production, and slab dewatering processes to explore the fine-scale processes occurring within subduction zones in global models, and the inform mineral exploration models of these systems.
Ryan Mead-Hunter Curtin University Testing and validation of a CFD model for lung dosimetry
understanding of inhalation exposures to occupational/environmental contaminants. The work will utilise computational fluid dynamics models that have been previously developed for respiratory simulation and the simulation of aerosol capture and transport. The use of such simulations will allow localised deposition patterns in the lungs to be studied with more detail than is currently possible using in vivo methods. This will allow the behaviour of inhalable medications and particulate matter to be assessed including the post-deposition behaviour of liquid aerosols. This will also allow accurate data on the locations of toxicant deposition/adsorption that may be used as input data for toxicological models
Chris Power The University of Western Australia How do stars shape the inter-stellar medium of galaxies?
Astrophysical simulations play a crucial role in our understanding of how galaxies form and evolve over cosmic time, and in the physical interpretation of galaxy surveys. However, current simulations are limited by how the physics of galaxy formation is approximated. In particular, the treatment of stellar feedback — the deposition of energy and momentum by stars into their surroundings via radiation, winds, and explosive supernovae — remains an important uncertainty in these simulations. This project supports the development of a new, physically accurate treatment of stellar feedback, which captures the mechanical and radiative impact of stars on a complex, multi-phase inter-stellar medium. This work, led by two ICRAR/UWA PhD students, will produce a more realistic model for stellar feedback that can be incorporated into the next generation of cosmological simulations.
Alan Aitken The University of Western Australia Methodologies of geophysical inversion for Earth modelling and resource exploration
For an improved predictive approach to resource exploration, the physical properties of the Earth’s crust and mantle must be known well, but currently this is often not the case. This research will help build methods to understand Earth’s internal structure for tectonic modelling and resource exploration.

Modelling Earth’s interior at large-scale is challenging due to the large problem size and the difficulty of modelling deep features accurately. This project will develop and apply new gravity, magnetic and joint gravity/magnetic methods to regional and continent-scale examples in a variety of tectonic environments.

Technologies for very large-scale multi-method geophysical inversion are in their infancy and computational methodology is a significant challenge. The treatment of huge data sets require access to major supercomputing resources and the development of appropriate mathematical algorithms for efficient use of the HPC infrastructure.

Chunsheng Lu Curtin University Influence of impurities on mechanical properties of Sn anode materials for Li-ion batteries
This project aims to study the influence of different types of impurities and contents on the mechanical properties of Sn anode materials by using first-principles calculations and to promote the optimal design of their mechanical and physical properties such as strength, stability, and specific capacity of Li-ion batteries.

Optimizing the properties of a material through doping has been used in many electrode materials, such as doping Si anode materials with Ni, which can greatly buffer the volume effect of Si anode materials and benefit their cycling performance. But there are still few studies about Sn anode materials in this respect. A systematic study is necessary and important to the rapid development of Sn anode materials.

Weronika Gorczyk The University of Western Australia Multi-scale four-dimensional large scale tectonics and genesis, transfer and focus of fluids
This project combines geological, geophysical, geochemical and numerical efforts that take place at the moment at Centre for Exploration Targeting. It takes on a holistic approach to ore deposit research, acknowledging that the genesis of mineral occurrences required the conjunction in time and space of three main independent parameters, including fertility, lithosphere-scale architecture, and favourable transient geodynamics.

The main question asked in the part of the project that will utilise Pawsey facilities.

  1. Architecture: what are the key pathways that connect geochemical reservoirs and permit the efficient multi-scale flux of energy and fluids in space and time?
  2. Transient geodynamics: what are the critical tectono-metamorphic events that favour the efficient extraction of metals from a fertile source and their focused concentration into a final reservoir?
Aibing Yu Monash University Simulation and Modelling of Particulate Systems
The current project aims at understanding the mechanisms governing particulate packing and flow through rigorous simulation and modelling of the particle-particle and particle-fluid interactions at both microscopic and macroscopic levels, with its application oriented to various industrial application including mining, metallurgy, chemistry, energy, pharmacy and materials.
Stefan Iglauer Curtin University Developing theoretical methods for finding contact angles & interfacial tensions using MD Simulation
Rock wettability – expressed through the fluid-fluid-rock contact angle on a pore-by-pore basis – is a first order parameter, which strongly influences multi-phase flow through porous media processes [Bear 1972], including relative permeability [McCaffery and Bennion 1974], capillary pressure-saturation curves [Anderson 1987] and residual saturations [Morrow 1990, Iglauer et al. 2012]. In addition, fluid-fluid interfacial tension determines residual saturations [Iglauer et al. 2010] and flow behaviour; consequently these interfacial properties are of key importance in terms of oil and gas production operations [Donaldson and Alam 2008], contaminant transport [Sleep and McClure 2001] or carbon geo-sequestration [Metz et al. 2005, Firoozabadi and Cheng 2010]. In this project you will predict such wettabilities with a molecular dynamics approach and compare your results with experimental data.
Paula Moolhuijzen Curtin University High through detection of genes involved in wheat and fungal pathogen interactions
Yellow spot is a major fungal wheat disease caused by the pathogen Pyrenophora tritici-repentis. In this project we will use search approaches to identify low identity features key to host pathogen interactions. Using Pyrenophora tritici-repentis as a model we aim to 1) classify features by iterative HMM-HMM comparison and 2) identify key candidates involved in host-fungal pathogenic interactions.
Brendan Kennedy The University of Western Australia Discovering criteria for blood element differentiation using rigorous simulation
Optical coherence tomography (OCT) is a biomedical optical imaging technique which acquires three dimensional images of biological tissue. It is the optical analogue of ultrasound imaging in that it uses time of flight information to obtain depth information. OCT was first demonstrated approximately 20 years ago and is now routinely used in ophthalmology. Much effort is currently directed to using OCT in other applications such as cancer diagnosis, burn scar assessment, cardiology and pre-clinical imaging.

The second year of this project, 2016, marked the beginning of a very productive collaboration on the development of technique for performing label free differentiation between two different types of biological cells found in human blood. Blood cell type identification is the core function of numerous analytical laboratory techniques such as those used in haematology and oncology. Furthermore, the identification of such cells is the basis of the so-called complete blood count (CBC) which is the most widely used pathological test for practically all diseases. The usage of core hours was inhibited during the first half of 2016 owing to the care required to setup this new simulation.

Liang Wang The University of Western Australia High tempral and spatial resolution cosmological hydrodynamic zoom-in simulation suite
We request 2 Million CPU hours on Magnus to tackle the cosmic evolution of angular momentum (AM) in disk galaxies at unprecedented spatial and temporal resolution, in cosmological hydrodynamical simulations. The galaxies in this sample are selected from a large high spatial resolution hydrodynamical simulation of 88 galaxies (Wang et al., 2015). The new sample will have enough information to track the trajectories of particles reaching and building galaxy disks, which is crucial to understand how AM gets acquired in galaxies, at the same time as we explore the effect the details of how the physical models impact that acquisition. By connecting small and large-scale structural properties with motion information, we can compare the AM properties with high-resolution adaptive optics IFS observations to constrain the physics of galaxy formation. This proposal is part of a coordinated effort between UWA and Swinburne, in which scientists are simultaneously carrying out ambitious observational projects in 8m-class telescopes to measure AM in galaxies out to large cosmological distances.
Deidre Cleland CSIRO Stochastic optimisation of molecular geometries
This application is for the continued development of the Stochastic Geometry Optimisation (SGO) method for performing computational molecular geometry optimisations using a stochastic approach. The geometrical arrangement of atoms plays a crucial role in determining the properties and behaviour of a molecule. Therefore, the continued optimisation and further application of the SGO method will be crucial to its establishment as a practical and valuable method for calculating accurate molecular geometries, and improving the in silico prediction of molecular properties.
Piotr Kowalczyk Murdoch University Designing targeted carbon sieve structures for hydrogen isotope separation
The project seeks to identify the key atomistic features of carbon molecular sieve structure driving sieving of hydrogen isotopes at cryogenic operating conditions. The novelty of the concept is in the ground-breaking idea to develop rational design principles for carbon sieves for hydrogen rather than currently used ‘try it and see’ approach. A unique carbon molecular sieve films, advanced experimental methods and the original methodology developed for reconstruction of structural atomistic models of carbon molecular sieves will be investigated and explored. The project will focus on molecular-level understanding of hydrogen isotope separation through a coordinated experimental and computational approach.
Zheng-Xiang Li Curtin University Plate Tectonics and Plume Dynmics – 4D Geodynamic Modeling
A major challenging geoscience question is what drives plate tectonics. An answer to this question is fundamental for understanding how the Earth system works, and has implications for the evolving Earth environment, formation of Earth resources, and geohazards such as volcanic eruptions and earthquakes. This project aims to address the question using recent advances in the fields of palaeomagnetism and supercontinent evolution, high-precision microanalyses, 4D geodynamic modelling, and computational data mining. Among these fields, 4D geodynamic modelling is particularly important for assembling various data sets together into self-consistent geodynamics models, and testing the inner working of the Earth system. This modelling subproject is a core part of the ARC Australian Laureate Fellowship project of Prof. Zheng-Xiang Li, Curtin University, which is for five years from 2015. We anticipate to have 1-2 PhD students to join the geodynamic modelling subproject.
Attila Popping The University of Western Australia IMAGINE: Imaging Galaxies Inter-galactic and Nearby Environment
Galaxies require a large supply of hydrogen gas to maintain their star formation. How this gas is distributed and how it enters the galaxies is not well understood but nevertheless one of the main questions in galaxy evolution. Simulations predict that there is an extended Cosmic web of dark matter and gas underlying the galaxies, however so far it remains unseen. Detection of this gas is extremely difficult because of its diffuse nature which requires very long integration times. ATCA has the unique capability of observing in very compact configurations, which are very sensitive to low surface brightness emission. For this project we will observe the extended environment of 28 nearby galaxies using these compact configurations to search for this diffuse gas in the environment of galaxies. With this survey we will set a new benchmark in our understanding of the gas reservoir surrounding galaxies and its effect on galaxy evolution and this will lead the way for future surveys on the SKA
George Milne The University of Western Australia UWA Dengue Spread Model
There is a need to determine optimal strategies for using new and existing control measures to achieve the maximum reduction in flavivirus-caused illness including dengue, yellow fever and Zika, both in Australia and endemic regions world-wide. Spatially explicit simulation models will be used for evaluating the effectiveness and cost-effectiveness of alternative intervention strategies that use both traditional vector-control activities and newly developed dengue vaccines. Vaccination trial studies have provided preliminary data on vaccine safety and efficacy against the 4 dengue serotypes, however modelling is needed to find optimal vaccination strategies in terms of coverage level and age groups targeted for initial roll-out and ongoing vaccination, and which take into account community-specific characteristics such as demographics and dengue prevalence. Modelling is also needed to assess optimal strategies for Zika virus vaccines that are currently in development.
Hongwei Wu The University of Western Australia 1-Modelling of LNG dispersion 2-Modelling of bio-oil/char slurry in a fluidized bed reactor
This project is supporting two PhD students.

1-This research will address some of the fundamental issues involved in the simulation of LNG spill and dispersion from an LNG tanker. The model will consider heat and mass transfer including the hydrodynamics of the individual fluids and the mixed dispersed phase via a three dimensional CFD model. The vapour concentration, peak concentration, maximum flammability limit and lower flammability limit, will be studied by analyzing the volume fraction composition, temperature distribution and the velocity distributions of the dispersed phase.

2-This research focuses on modelling study on the gasification of bio-oil and bioslurry in fluidized bed reactor. The model takes into account the reactions, mass and heat transfer, hydrodynamics as well as evaporation of the feed droplets and interactions of the three phases by a three-dimensional CFD model. The product gas composition, gas and particle temperatures will be computed.

Martin Ebert Department of Health Optimisation of flat-panel imager for advanced radiotherapy treatment delivery verification
Modern radiotherapy utilises high energy radiation to aid in cancer treatment. In order to achieve the treatment intent, the dose must be delivered accurately to the treatment site utilising complex treatment delivery techniques with high levels of modulation. As a result, methods for verifying the actual delivered dose to the patient during the treatment is becoming an essential requirement. This project aims to characterise and optimise a new novel flat-panel transmission detector which will be used as a method for on-line treatment delivery verification. In order to study the way in which radiation interacts and deposits energy along its path, the computational modelling Monte Carlo process will be utilised. Using the computational information in conjunction with measurements on a clinical cancer treatment machine to optimise the device will then be used to ensure the quality and safety of patients radiotherapy treatments.
Cormac Reynolds CSIRO High Angular Resolution Radio Astronomy with the LBA
The aim of this project is to use the technique of Very Long Baseline Interferometry (VLBI) to provide some of the highest angular resolution observations in astronomy.

We will process data from the Long Baseline Array (LBA). The LBA is the only VLBI array in the Southern Hemisphere and comprises telescopes distributed across Australia, New Zealand and South Africa. Pawsey supercomputing resources will be used to combine the simultaneously acquired signals from each of the telescopes to produce images of the sky with a resolution of approximately 1 milliarcsecond (100 times better than that of the Hubble Space Telescope). This technique can be used to address a wide range of scientific questions, and will play an important role in the activities of the Square Kilometre Array.

The LBA is operated by CSIRO as a National Facility and is open to astronomers around the world with time awarded on the basis of scientific merit.

Katarina Miljkovic Curtin University Meteoroid impacts on the Earth and Mars
Meteoroid strikes are dominant process that changes composition and lithology of planetary crusts. On Mars, these are to be observed by the forthcoming InSight mission, which will tell us more about the crustal composition of Mars. On the Earth, the sky is constantly monitored by the Dessert Fireball Network in Australia. While most of meteoroids burn up in the atmosphere, occasional meteorites survive the atmospheric fight and fall on the ground. The chemical analysis of the space rock and triangulation of its entry trajectory can confirm its origin. The efforts to study meteoroid impacts aid understanding of the origin and evolution of the solar system. Pawsey resources are invaluable in terms of making meteor image analyses and impact modelling faster, larger and in higher resolution. The 3D visualization offered at Pawsey is of great importance for communicating outcomes to scientific and public audiences.
Yinong Liu The University of Western Australia Exceptional properties by atomistic modelling of NiTi-Nb nanocomposites
The fundamental leaps in new technologies occur with improvements in the materials with which they are made. Until recently high performance metallic composite design had hit a 20 year blockage in nanocomposite design. The solution, a NiTi-Nb nanowire composite has been heralded as an era of new possibilities in materials design. In this composite, exceptionally large elastic strains are achieved in nano-inclusions embedded in a phase-transforming matrix. The mechanisms of such metallic composites are very complex, and demand for deep investigation at nano-scale. To understand those mechanisms, Density Functional Theory is employed. This understanding is vital for efficient design of these materials. The outcomes of computations will be used to design and create novel materials for many applications in engineering and medicine such as dental braces, medical implants, high strength cables, new magnetic and chemical sensors, and actuators.
Michael Kuhn Curtin University Ultra-High Resolution Topographic Gravity Modelling Over Australia
This project continues to develop a conceptual framework upon which topographic gravity at unprecedented ultra-fine spatial scales will be provided over the whole of Australia. Based on pioneering work by the investigators developing the Global Gravity Model plus (GGMplus) using Pawsey supercomputing facilities this project focuses on a conceptual framework to enable topographic gravity modelling with much improved spatial resolution e.g. from ~220 m for GGMplus down to 90 and 30 m over Australia. After completing preliminary work in 2016, focus in 2017 will be on the study of discretisation errors and ultimately provision of quality checked ultra-high resolution topographic gravity over Australia with further aim to extend the work globally beyond 2017. Already a 90 m resolution will provide highly sought after data conferring economic and scientific benefits to geodesy, exploration geophysics, engineering providing ready-to-use gravity data.
Tongming Zhou The University of Western Australia Hydrodynamics of a truncated cylinder mounted on a plane wall in oscillatory flows
Flow around an infinite length circular cylinder in oscillatory flows is governed by two dimensionless parameters: the Keulegan–Carpenter number KC and the Reynolds number Re, or the Stokes number. For a truncated cylinder mounted on a plane wall, it is expected that the hydrodynamics depend on the length-to-diameter ratio (aspect ratio). Truncated cylinders mounted on a flat surface have a lot of similarities in many energy industrial applications including monopole foundations for wind and tidal turbines, a simplified representation of subsea structures such as subsea trees, well heads and manifolds and elements within a larger network of struts and ties on fixed and floating offshore structures. Main objectives: to examine the shed vortices (e.g. horseshoe vortices, lee-wake vortices, tip vortices and base vortices) and their interaction around a truncated cylinder and the wall shear stress under the effects of (1) KC number, (2) Reynolds number and (3) cylinder aspect ratio L/D.
Julien Cisonni Curtin University Modelling and prediction for tailored treatment of sleep-related breathing disorders
Snoring and sleep apnoea are extremely common sleep-related breathing disorders having a great impact on lifestyle and health. Snoring can be the first sign of obstructive sleep apnoea (OSA), characterised by repetitive cessation of breathing. These episodes of apnoea throughout the night are due to periodic upper airway obstruction and cause sleep disruption and consequent excessive daytime sleepiness, as well as an elevated risk of accidents and cardiovascular disease. In the last few years, surgical procedures have been increasingly used to cure OSA. Such interventions altering upper airway morphology strengthen the need of a better understanding of the biomechanical phenomena involved in OSA and snoring, and of reliable predictions. The purpose of this project is to investigate the fluid-structure interactions between breathing airflow and upper airway soft tissue, and the physical mechanisms involved in OSA and snoring.
Wei Wang Edith Cowan University N-glycan profiling as a risk stratification biomarker for type 2 diabetes
N-glycans play an essential role in most biological processes and are associated with age, gender, and body mass parameters. They may act as suitable biomarkers of aberrant biological mechanisms that contribute to a suboptimal health status (SHS), a subclinical stage of pre-chronic disease. SHS provides a window of opportunity for early detection and intervention of chronic diseases such as type 2 diabetes mellitus (T2DM). This proposed project will investigate the value of N-glycan profiles as indicators of SHS and T2DM progression over 5 years in the established Australian cohort of the Busselton Healthy Ageing Study (BHAS) and Chinese SHS cohort. We aim to identify N-glycan traits which are associated with well-established biological risk factors for T2DM and subjective measures of SHS in middle-aged to elderly Australians. Additionally, we hope to validate the association of specific loci to aberrant glycosylation.
Andrew King Curtin University Modelling and characterisation of a membrane based Wave Energy Converter
WA company Bombora Wave Power are developing an innovative wave energy conversion (WEC) technology that has so far seen them as a finalist or winner of 4 innovation awards over 2013/14. A feature of their device is high-survivability in storm conditions, giving the concept a cost advantage over most existing technologies, combined with a novel and efficient water/energy conversion interface based on a large flexible membrane.

The unique configuration of the Bombora device presents difficulty in terms of characterising its performance. Usual methods for evaluating WECs are generally not able to accurately predict the capture efficiency in Bombora’s WEC due to the tightly coupled nature of the system and membrane during operation. Previous allocations have allowed “”state of the art”” modelling techniques to be developed and applied to the Bombora device, not previously applied to wave power generation.

Simon Illingworth University of Melbourne Reduced-order models of wall-bounded turbulence
Wall turbulence is a critically important phenomenon for any system where fluid flows past an object. Wall turbulence is responsible for 90% of the drag experienced by a large crude tanker, to give just one example. This project aims to investigate novel ways to model and control wall turbulence by exploiting the presence of recently- discovered large-scale structures. This will ultimately lead to significant reductions in the drag and fuel burnt by transport vehicles.
Marcela Bilek University of Sydney Harnessing the bioactivity of protein fragements and peptides
Protein surface interactions are important in many emerging areas of technology. Their effects on the orientation and conformation of the protein molecule hold the key to the molecule’s effectiveness when deployed in biosensors, protein microarrays and a new generation of medical implants that drive physiological responses in the body. This project will develop a single step approach to achieve linker-free covalent surface immobilization of biomolecules with control over their orientations and conformations. The research will provide new knowledge of how physical forces in solution affect the biomolecule-surface interactions. The effects of surface chemistry and solution parameters, such as pH and ionic strength, will be investigated and exploited to achieve control over the adsorption processes that precede covalent immobilization to yield optimum orientations and conformations of the immobilized proteins. The new knowledge will be employed to create sensitive biosensors and diagnostic devices and a new generation of proactive biomaterials and prostheses.
Liangzhi Kou Queensland University of Technology Two-dimensional Layered van der Waals (vdWs) Heterostructures for Photovoltaic Application
This project will interface graphene with transition metal dichalcogenides (TMDCs) or interface between TMDCs to develop the next generation of solar cells and optoelectronic devices. Several key parameters related to photovoltaic efficiency, including the absorption of visible light, photo-excitation, charge separation and collection at electrodes, would be studied on the basis of extensive first-principles calculations. The external effects of doping, strain deformation on electronic, transport and optical properties will be investigated to optimize and maximize the efficiency of heterostructures. The theoretical calculations are able to engineer the electronicstructure and are expected to provide a powerful complement to experimental synthesis, thus allowing us to envisage and develop new high efficient solar photovoltaic devices.
Rhodri Davies Australian National University From Plume Source to Hotspot
Mantle plumes are buoyant upwellings that bring hot material from Earth’s deep-mantle to the surface, forming volcanic hotspots, such as Hawaii. Although extensively studied, the geochemical variations recorded in hotspot lavas have, so far, proved difficult to understand, particularly how they relate to their heterogeneous deep-mantle source. In this project, state-of-the-art geodynamical models will be used to determine: (i) how deep-mantle heterogeneities are transported into a plume; and (ii) how such heterogeneities are mixed during plume ascent. This will allow us to link, for the first time, geochemical variations at volcanic hotspots to the deep-mantle’s thermo-chemical structure, under an Earth-like, fluid-dynamical framework.
Richard Dodson The University of Western Australia Imaging JVLA Data for CHILES
CHILES, a deep HI search for galaxies at high redshift, is running at the JVLA, which is a 27 antenna array. The new, upgraded front-end can now provide instantaneous coverage for spectral line observing between ~940 and ~1430-MHz on the sky. This data is in 15.625kHz channels (representing about 3km/s at the rest frequency of the HI line being observed). Therefore there are 351 baselines, a little less than 31,000 channels per polarization product to be processed, and a full field of view of 2048×2048 pixels in the image plane.

These datasets are much larger than those normally analysed and therein lies the challenge. We expect about five epochs of observing (the epochs are defined by when the VLA is in the correct configuration for the science, approximately every 15 months). As part of the CHILES project ICRAR has agreed to produce the final images. The sheer scale of these requires a HPC system.

These final images be the deepest HI survey prior to the SKA going live.

Martin Meyer The University of Western Australia DINGO and WALLABY post-processing at ICRAR
The ASKAP projects DINGO and WALLABY deliver data products as specified by the ASKAPSoft pipeline.

This project aims to provide the ICRAR radio astronomers the ability to further enhance these data projects using existing Radio Astronomy tools. These will include:

  • enhanced sky model subtraction
  • development and delivery of improved deep image techniques:
    • uv-gridding (combination of datasets from Fourier transformed re-projected snapshots, or via direct w-correction)
    • image domain combination
  • improved RFI excision through robust statistics on the gridded uv data
  • development and implementation of observation and imaging quality control algorithms
  • high resolution imaging tests (10” vs 30” default provided by ASKAPsoft)
  • advanced source finding and parametrization (including optically motivated techniques not provided by ASKAPsoft)
  • HI stacking
Guang Xu Curtin University Diesel Particulate Matter Dispersion Analysis in Underground Mine by Using CFD Method
Diesel equipment is widely used in underground mines. However,long-term exposure to diesel particulate matter (DPM) is carcinogenic to miners. A great number of researches have been conducted to research the DPM issues. However, previous DPM researches are mainly focused on the risk assessment, DPM monitor, sampling and control strategies etc. Few researches are related to the characteristics of the DPM distribution and dispersion pattern after it has been emitted in underground mines. The Computation fluid dynamics (CFD) simulation can be an effective method to help understand such characteristics and pattern. The aim of this project is to use CFD method to simulate the DPM concentration and dispersion pattern in underground mines with various work condition. Based on the results, an efficient DPM controlling will be conducted to improve the working condition for underground miners. At least three high-quality research papers will be published during this project.
Michael Bunce Curtin University TrEnD Lab Bioinformatics - sequencing ancient and degraded DNA
The advent of the ‘next’ generation of DNA sequencing platforms has had a profound influence on our ability to sequence DNA. In the trace and environmental DNA (TrEnD) laboratory ( we use NGS technologies and Bioinformatics to study a variety of fields. Projects in the TrEnD lab that will utilise Magnus/Zeus/Zythos CPU time are:

  • An NHMRC funded project on herbal medicines
  • ARC funded projects (Discovery and Linkage) investigating ancient DNA and tick microbiology.
  • Biosecurity work funded by Dept of Fisheries and Chevron.
  • An ARC Linkage project on isolating DNA from seawater
  • Microbial profiling as a member of the Microwine network (
  • The WA micro biome network (bacterial metagenomics)
Alistair Forrest The University of Western Australia Understanding gene expression and regulation in diagnosing human disease
Gene expression tells us how much a gene is used and differs dramatically between different tissues and cells of the body. Understanding how genes are expressed and regulated is key to our understanding of biology and to how we diagnose and treat disease, yet we are only just beginning to understand these complexities. In this project, we will analyse next-generation sequencing data to further our understanding of these important topics. Novel expression based computational gene prioritisation techniques, gene expression analysis, and analysis of a new type of sequencing data (Hi-C) will be used to identify novel genes, processes, and regulatory regions that could be implicated in human disease. These findings will be complemented by the analysis of patient genome sequence data to identify variants within these regions. This project will improve our understanding of the expression and regulation of genes and will be immediately applicable to improving the diagnosis of human disease.
Peter Metaxas The University of Western Australia Magnetic particle detection at the nano-scale
In magnetic biosensing, magnetic nanoparticles are used to tag and subsequently detect disease markers within biological samples. This approach is highly versatile and has the potential to be an important future base technology for point-of-care medical diagnostics devices. Developers of magnetic biosensors (mostly limited to startups and universities at this stage) traditionally use conventional magnetoresistive sensors for the detection of nanoparticles. This allocation will support ongoing experimental and computational research at UWA into a new nanoparticle detection modality which exploits high frequency magnetisation dynamics in magnetic nanostructures. This approach enables the development of sensors with faster response times and much smaller dimensions (~100 nm and below) than conventional sensors. These advantages are hoped to lead to a new generation of fast, economical nanosensors for both medical diagnostics and medical research.
Adrian Blockley Department of Environment Regulation Potential Improvements in Dispersion Modelling with WRF: Application to the Collie Airshed
The Collie region is a priority airshed for DER, where the impact of SO2 stack emissions on local air quality from large industry sources is an important issue.

The Collie Air Study, an industry-funded collaboration, is an extensive investigation of air pollution dispersion in the region. One of the key aims of this study is to understand why existing dispersion models do not perform well in simulating observed ground level concentrations of SO2.

Existing meteorological data are limited to a small number of surface and tower based observations. Given that these data are a key input to dispersion models it is important to fill any gaps in the observational network with a high resolution 3-D data set from a meteorological model. We propose to use the WRF model to generate a 3-D map of regional meteorology.

The data resulting from this WRF study will be used to develop improved dispersion models to provide a reliable scientific basis for the management of the Collie airshed.