Discovering New Chemistry in Cyberspace

Finding an affordable way to turn carbon dioxide into fuel or deciphering the subtle processes that lead to heart disease or ageing are among the extraordinary possibilities now opening up thanks to advances in the field of computational quantum chemistry.

"Computational quantum chemistry is revolutionizing the practice of chemistry", says Professor Leo Radom of the University of Sydney, Australia's foremost exponent of the art of doing chemistry in cyberspace, without ever handling a chemical or a test-tube.

Using the NCI's supercomputer, Vayu, Professor Radom and his team can rapidly perform tens of millions of calculations that would otherwise occupy thousands of lifetimes; these in turn enable them to carry out thousands of virtual chemical "experiments", with huge savings in laboratory time and cost.  By simulating the innumerable reactions that can occur between molecules, they can search for those offering the most promising solutions to pressing problems like tackling heart disease or climate change.

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Probing the Processes that Power the Universe

Each of us is the scene of billions of collisions, every microsecond of our lives.  Indeed, our world and the universe around it thrive on the colliding of minute particles - fundamental processes that cause it to function as it does.

"Atoms collisions are the interactions between atoms, electrons, positrons, photons, and ions.  They go on all around and inside us, all the time.  They are at the root of all chemical processes, which form everything from stars to microbes, gigantic gas clouds to ourselves," says Professor Igor Bray of Curtin University.  "To understand them is to gain an insight into what makes our universe tick."

Collision science also holds the key to a host of extremely useful applications from 'green' lighting and better TV screens, to novel industrial materials, new energy sources and improved cancer diagnosis.

Professor Bray's team is using Australia's most potent scientific instrument, the National Computational Instrastructure's supercomputer, Vayu, to probe the heart of collision science, exploiting a world-first mathematical breakthrough which has taken them almost ten years to perfect.

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Understanding what drives our Southern Ocean

As it girdles the planet linking the main oceanic basins, the Southern Ocean is a potent influence over the earth's energy distribution system: this vast and still-enigmatic water body holds one of the main keys to understanding how climate change will unfold.

The Southern Ocean is warming much faster than predicted, carrying heat towards the Antarctic continent with implications for climate, currents and sea levels.  In the forefront of global efforts to understand and processes that govern this vast water body and assess their significance for humanity is Dr Andy Hogg at the Australian National Universtiy.

Dr Hogg uses Vayu, the NCI's supercomputer, to model the dynamics of the Southern Ocean at a particularly fine scale - that of the eddies and jets of water which can easily be glipsed from satellites high above, about which existing large-scale climate models cannot yet encompass.  These turbulent swirls of water, from tens of thousands of kilometres in size, are the dominant feature of the Southern Ocean and its currents, he says.

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Using SuperComputers to feed and green the World

A key to feeding humanity and combating climate change through the 21st centruy will be the development of 'supercharged' crops and trees that perform the miracle of photosynthesis with far greater efficiency.

At the Australian National University's John Curtin School of Medical Research, Professor Jill Gready and her team are employing Australia's most powerful supercomputer, Vayu, at the NCI National Facility to unlock the secrets of what has been termed 'the most important chemical process on Earth', photosynthesis, which enables plants to use sunlight to convert CO2 to food and fibre - and so support all other life, including us.

At the heart of the process is an enignatic enzyne, Rubisco, which pulls CO2 from the air enabling plants to convert its carbon into proteins, sugars, starches, oils, celluloses and other useful substances.  However, despite a few billion years of evolution, Rubisco is still rather inefficient at what it does, leaving plenty of room for improvement, Professor Gready says.

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What holds the Universe together?

Australia's most powerful supercomputer, Vayu, at the NCI National Facility is engaged in an epic task of discovery, helping to define how elementary particles bind together to form our universe.

"This is about determining the fundamental laws of Nature by advancing our knowledge of the subatomic structure of the universe," says Adelaide University's Professor Derek Leinweber, whose team at the ARC Special Research Centre for the Subatomic Structure of Matter (CSSM) are using Vayu to probe the intricacies of quantum chromodynamics (QCD), the theory behind the so-called 'strong force' that binds the elemental building blocks of our university together.

On a large scale, this is the 'nuclear' force that binds protons and neutrons together to form the nucleus of an atom - and provides the basis for nuclear energy.  On the much smaller, quantum scale being investigated by the CSSM team, it is the force that causes fundamental particles such as quarks and gluons - the smallest sort of thought to exist - to form protons, neutrons and other more exotic particles.

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The Greatest Map Ever Made

The most detailed map of the heavens ever compiled, charting a vast dome of stars extending from the equator to the South Pole, is being created with the help of the NCI supercomputer.

The Southern Sky Survey is a deep, digital map of all that can be viewed through the most sophisticated sky-mapping telescope yet built, from asteroids and comets, stars near and far in the Milky Way to distant quasars close to the dawning of the universe. It is 2.5 times larger than the biggest survey to date.

“This project pushes the frontiers of technology,” says Professor Brian Schmidt of the Australian National University’s Mt Stromlo Observatory. “We are using the new fully robotic SkyMapper telescope – the widest-field instrument in the world of this size and producing torrents of data, 225 terabytes in all – which is why we need the phenomenal processing power of the NCI supercomputer.”

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Detecting Hidden Strengths and Weaknesses

From osteoporosis and novel medical implants to finding oil or detecting salinity, from novel packaging to the ultra-light, super-strong industrial materials of tomorrow, the ability to ‘see’ inside substances to define their true qualities has become a primary quest of science worldwide.

The Australian National University Digital Materials group is using the NCI supercomputer and three-dimensional computer tomography (3D CT) to probe the hitherto-unseen insides of materials at scales from centimetres to nanometres, teasing out their secret strengths, weaknesses, flaws and capabilities.

“Looking inside things at these scales is fascinating,” says Professor Mark Knackstedt. “You start to appreciate that strength or flexibility depends not just on structure at one level, but across a whole hierarchy of scales down to the very smallest. You gain a whole new insight into why things behave the way they do – and also appreciate why they fail.”

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Foretelling Our Climate Future

When the world’s top climatologists gather in 2013 to report on how the Earth is changing, predictions made using the most powerful climate model ever built in Australia will provide vital Southern Hemisphere input to the global picture.

The Australian Community Climate and Earth System Simulator (ACCESS) is capable of forecasting the global climate out to 2100 or the outlook for rainfall trends round Narrandera, NSW, or Katanning, WA, through 2030.

ACCESS is being run on the NCI supercomputer by a research consortium including CSIRO, the Bureau of Meteorology and several universities, says project leader Dr Tony Hirst of CSIRO. It combines six of the world’s largest earth system models to achieve unparalleled accuracy and depth in weather and climate prediction.

Its output will arrive in every living room and farm ute in Australia as improved local weather forecasts and seasonal predictions – and will help shape vital policy decisions affecting the climate at national and international level.

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Deep Diving into the Substance of Our World

From finding cures for untreatable disease, to solving the urban water crisis, to designing the quantum devices of tomorrow or unearthing the chemical origins of life, the secrets lie in the structure of matter itself.

Professor Julian Gale of Curtin University and his team employ the vast computational power of the NCI supercomputer to study what happens as the molecules that make up the stuff of our world recombine to create varied substances with often widely differing attributes.

“At the molecular level, very small changes in the length or shape of objects can yield dramatically different electronic, mechanical or structural properties in what is, essentially, the same material,” he says. “Unlocking the secrets of how to control molecular assembly to achieve such precise outcomes has profound importance for everything from improved pharmaceuticals to designing novel electronic devices, better batteries, super-efficient water filters and high-performance materials.”

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Illuminating the Machinery of Life

Understanding how molecules self-assemble sheds light on the machinery of life itself. It also promises safe, effective treatments for intractable diseases as well as revolutionary new products that construct themselves.

Professor Alan Mark’s team at The University of Queensland use the NCI supercomputer to model the movements of hundreds of thousands of individual atoms in the proteins, peptides, lipids and sugars which are the building blocks of life, as they form and reform over nanoseconds into the structures essential to all living things.

“We’re essentially using the NCI supercomputer to make a ‘movie’ of how biological molecules function and self-assemble,” he explains. “Understanding how this works lies at the heart of future biology and medicine – but these processes are far too complex and rapid to observe in reality. To understand them we build vast models which show the positions and movements of up to 250,000 atoms over fractions of a second.”

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Foreseeing the Unforseeable – When the Laws of Nature Change

Nanotechnology exploits the curious behaviour of particles at extremely small scales of only billionths of a metre, where they take on new properties that promise to revolutionise fields such as communication, medicine, computing and environmental management. But its products must also be safe and stable – a growing concern as thousands of new nanoproducts emerge onto the market and, eventually, are disposed of.

Dr Amanda Barnard, of CSIRO’s Virtual Nanoscience Laboratory has developed a world-first technique for modelling what happens to nanoparticles when they are exposed to countless different combinations of temperature, pressure and pH, as they may well be over their lifetimes. From this she aims to identify potential changes to nanoparticles that may pose a risk either to human health or to the environment so they can be fully safety-tested. The research will assist the better, safer design of materials and products for the new industrial age.

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Slowing the Fastest Thing in the Universe

So that the internet and modern telecommunications may go a hundred or a thousand times faster, light itself must be slowed and made to perform duties it naturally avoids.

Using the NCI supercomputer scientists from the ARC Centre for Ultrahigh-bandwidth Devices for Optical Systems (CUDOS) are devising ways to bend the laws of nature in the service of human communication, explains Dr Chris Poulton of CUDOS and the University of Technology, Sydney.

Their goal is the optical switch, a device for controlling photons just as chips are now used to control electrons. The work involves modelling the performances of various exotic materials at levels smaller than the wavelength of light itself - a feat requiring the vast computational capacity of the NCI.

The team have already developed a switch that can speed up the internet 100-fold and demonstrated ways to slow and bend light, placing them at the world forefront in the coming ‘Light Age’, when photonics will be the basis of communication.

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Climbing Inside Australia’s Climate Engine

Three vast, unseen influences dominate Australia’s rainfall patterns – El Nino, the Indian Ocean Dipole (IOD) and the Southern Annular Mode (SAM). Together these climatic forces bring drought or flood to large areas of the continent and gain or pain to communities and the economy.

Professors Matthew England and Andy Pitman and colleagues at the University of NSW are using the NCI supercomputer to run an enormous mathematical model that unites the effects of the oceans, atmosphere, sea-ice and land vegetation cover, to interpret the links between these gigantic systems and how they rule Australian weather patterns and climate.

The team has already established the 10-year dry in southeast Australia is due primarily to the IOD, and is finding strong evidence that the SAM in the Southern Ocean may have a key role in pulling rain-bearing systems away from the south of the continent – information vital to farmers, water planners and climate policymakers alike.

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Seeking Heavy Metal in the Stars

Red giant stars up to eight times the mass of our Sun give birth to nearly half of all the elements in the universe heavier than iron — but deciphering how these metals form from simpler substances remains one of the chief scientific challenges of the 21st Century.

Astrophysicist Dr Amanda Karakas employs Australia’s most powerful supercomputer to simulate the inner tumult of giant stars, recreating the many ways different elements can form through the slow neutron capture process, from clues gathered by astronomers in the metal abundance of red giants and planetary nebulae. This permits a glimpse into the inner mixing and nucleosynthesis processes of dying stars, whose remnants give rise to new stars.

“Using the NCI supercomputer we can model what happens in many different giant stars simultaneously – something that would take months on a single computer. It is rapidly delivering fresh insights into how our universe works,” she says.

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