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Argonne rapid cross-facility data processing

2024/03/122024/03/26

As the volume of data generated by large-scale experiments continues to grow, the need for rapid data analysis capabilities is becoming increasingly critical to new discoveries.

At the U.S. Department of Energy’s (DOE) Argonne National Laboratory, the co-location of the Argonne Leadership Computing Facility (ALCF) and the Advanced Photon Source (APS) provides an ideal proving ground for developing and testing methods to closely integrate supercomputers and experiments for near-real-time data analysis.

For over a decade, the ALCF and APS, both DOE Office of Science user facilities, have been collaborating to build the infrastructure for integrated ALCF-APS research, including work to develop workflow management tools and enable secure access to on-demand computing. In 2023, the team deployed a fully automated pipeline that uses ALCF resources to rapidly process data obtained from the X-ray experiments at the APS.

To demonstrate the capabilities of the pipeline, Argonne researchers carried out a study focused on a technique called Laue microdiffraction, which is employed at the APS and other light sources to analyze materials with crystalline structures. The team used the ALCF’s Polaris supercomputer to reconstruct data obtained from an APS experiment, returning reconstructed scans to the APS within 15 minutes of them being sent to the ALCF.

The researchers detailed their efforts in their article “Demonstrating Cross-Facility Data Processing at Scale With Laue Microdiffraction,” which was recognized with the Best Paper Award at the 5th Annual Workshop on Extreme-Scale Experiment-in-the-Loop Computing (XLOOP 2023) at the Supercomputing 2023 (SC23) conference in November. Led by APS software engineer Michael Prince, the team includes Doğa Gürsoy, Dina Sheyfer, Ryan Chard, Benoit Côtê, Hannah Paraga, Barbara Frosik, Jon Tischler and Nicholas Schwarz.

Read more on Argonne website

Image: Argonne researchers Hannah Parraga (far right), Michael Prince (second from right) and Nicholas Schwarz (third from right) lead a demo at the SC23 conference on using integrated computing resources to accelerate discoveries at the Advanced Photon Source.

Credit: Argonne National Laboratory

Paganini’s “Il Cannone” sophisticated X-ray analysis at the ESRF

2024/03/112024/03/12

The European Synchrotron, the ESRF, played host to the most famous violin in the world: ‘Il Cannone’ violin, crafted in 1743 and played by the great virtuoso Niccolò Paganini. The Municipality of Genoa and the Premio Paganini teamed up with ESRF scientists to use the world’s brightest synchrotron to carry out X-ray analysis of the iconic violin.

The conservation of ancient violins of historical and cultural high interest, such as “Il Cannone”, Niccolò Paganini’s favourite violin, which ranks among the most important musical instruments in the history of Western music, requires constant monitoring of their state of health. The Municipality of Genoa in Italy and the Premio Paganini have developed a programme with the ESRF for an in-depth monitoring and analysis of the behaviour of the violin in different situations, in order to better preserve and understand this precious historical artefact. In this context, the Municipality of Genoa and its conservators have teamed up with ESRF scientists to define a measurement protocol and perform a unique experimental X-ray study – using non-destructive X-ray techniques – of the structural status of the wood and the bonding parts of the violin. Working day and night, they used a technique called multi-resolution propagation phase-contrast X-ray microtomography at the ESRF’s new BM18 beamline to scan the violin.

‘ll Cannone’ was built in 1743 by the great Cremonese luthier Bartolomeo Giuseppe Guarneri, also known as ‘del Gesù’. Paganini enjoyed an almost symbiotic relationship with what he called “my cannon violin” for its acoustic prowess. The ‘Cannone’ became an exceptional partner for the virtuosities of the musician, who developed new violin techniques by exploiting the instrument’s potential to the full. Niccolò Paganini left the ‘Cannone’ to his hometown, Genoa, “so that it may be perpetually preserved.” The violin has been kept in Palazzo Tursi, the seat of the Municipality of Genoa since 1851. The ‘Cannone’ is rarely played. Some famous violinists have performed with the ‘Cannone’ in concerts in Italy and abroad; however, playing the precious instrument remains a privilege reserved for the winner of Genoa’s biennial Premio Paganini International Violin Competition.

The technique applied at the ESRF has been widely used for palaeontology over the last two decades. This technique has reached a new level of sensitivity and resolution thanks to the ESRF’s new Extremely Brilliant Source, which, since its commissioning in August 2020, provides experimental performances at least 100 times better than before. Combined with the unique capabilities of the new BM18 beamline, it offers the unprecedented capability to reconstruct a 3D X-ray image of the complete violin at the wood cellular structure level, with the possibility to zoom in locally anywhere in the violin, down to the micrometric scale. As a result, the experiments carried out at the ESRF provide a full 3D vision of the conservation status of the violin, but also a super-precise representation of the details of the bold structure of “Il Cannone”, which possesses a uniquely powerful voice, and also full mapping of the previous interventions and reparations done in the past by lute makers.

Read more on ESRF website

Image: Close-up view of Paganini’s “Il Cannone” on the experimental station BM18 at the ESRF.

Credit: ESRF/P. Jayet

Exploring Matter at or under Extreme Conditions at Diamond

2024/03/082024/03/12

We’re all familiar with ice – water frozen into its solid state, at or below 0°C at standard atmospheric pressure (1 atm, or 101.325 kPa). But this naturally occurring crystalline solid (officially known as ice Ih or ice one h) is just one of at least nineteen phases of ice, each with a different packing geometry. The less familiar phases (polymorphs) occur at different pressures and temperatures. The ice polymorphs have differing densities, crystalline structures, and proton ordering. These strange phases of ice are just one example of what happens to matter at extremely high pressures.

The physical and chemical properties of a material depend on its structure and the distances between its atoms. Pressure has far more of an effect on interatomic distances than temperature, so varying the pressure is a powerful tool for exploring the relationship between structure and properties. Fundamental insights can be used, for example, to inform the design of new materials or to help explain phenomena such as volcanic eruptions that originate from processes deep in the Earth.

Further, the electronic structure of a material can be very different under pressure, giving rise to extraordinary effects. An insulator such as ice can become a metal or conductor (e.g. Ice XVII, or Superionic water), and metals can become insulators. E.g. Sodium, a pale grey, shiny metal transforms into a glass-like transparent insulator under pressure. Changing electron configurations at high pressure gives elements a different reactivity and chemistry, almost reinventing the periodic table.

Annette Kleppe, Principal Beamline Scientist on Diamond’s I15 beamline, said;

High-pressure devices are superbly suitable for tuning structural and electronic properties of materials. In fact, pressure can change the electronic properties so dramatically that it adds a whole new dimension to the periodic table. High-pressure, when combined with different experimental analysis techniques, is a powerful tool for understanding natural phenomena or designing novel materials, for example. High-pressure research topics range from low-temperature physics to high-temperature Earth and planetary science.

It’s no wonder researchers want to explore these extreme conditions, and Diamond has several facilities to accommodate them. I15 is our dedicated Extreme Conditions beamline, dedicated to X-ray powder diffraction experiments at extreme pressures and temperatures. Users can also carry out high-pressure experiments on beamline I18 (Microfocus Spectroscopy), I19 (Small Molecule Single Crystal Diffraction), and I22 (Small Angle Scattering and Diffraction).

Dr Dominique Laniel from the University of Edinburgh said;

Single crystal X-ray diffraction studies of organic molecular solids – the basic building blocks of life – have mostly been confined to pressures below 10 GPa. It is hypothesised that beyond that pressure (equivalent to 100,000 bar), the void space in these solids approaches zero, a turning point in the behaviour of molecular structures. Zero void space meaning that further compression is expected to change the intramolecular and intermolecular bonding interactions . A multidisciplinary team from the Centre for Science at Extreme Conditions at the University of Edinburgh set out to test this theory and push the boundary for high-pressure investigations on this type of molecular solid using the simple amino acid glycine.

Lewis Clough is a joint PhD student between Diamond and the University of Edinburgh. He worked with colleagues from Edinburgh, studying the behaviour of the alpha polymorph of glycine, which persists to at least 50 GPa. Using high-pressure single-crystal diffraction on I15, the team achieved the highest single-crystal pressure data set collected at Diamond on an organic material.

For the experiment, a tiny 50 μm-sized single crystal of α-glycine was loaded into a diamond anvil cell (DAC), a pocket-sized high-pressure apparatus, in which the crystal was compressed between the tips of two diamonds. Using an X-ray energy of 78 keV – significantly higher than standard for single crystal diffraction experiments – the team collected very high-quality data and solved the structure to the highest pressures of 51-52 GPa.

Read more on Diamond website

Image: Photograph of a single crystal of α-glycine compressed to 52.76 GPa in a diamond anvil cell. A section of the crystal structure determined at this pressure is overlaid on the crystal, showing the layers that increase in proximity upon compression, revealing a network of inter-layer hydrogen bonding interactions.

The future of BESSY

2024/03/072024/04/08

In autumn 2023, HZB celebrated 25 years of research at the BESSY II light source in Berlin-Adlershof. To continue offering scientists from all over the world the best research opportunities in the coming decades, it is important to have a vision for BESSY II. In addition, many light sources around the world are currently being modernised or even newly built to keep up with the latest research questions and contribute with state-of-the art research infrastructures.

The article “Material Discovery at BESSY” shows the relevance of BESSY light source for the research questions of the future. The HZB team describes the goals of the BESSY II+ upgrade programme. Among other things, the programme aims to expand operando techniques that are of great benefit in developing materials for the energy transition.

Read more on HZB website

Image: This is what the successor source BESSY III could look like in the future.

Credit: HZB

ANSTO’s Australian Synchrotron Goes Solar for a Greener Future

2024/03/072024/04/17

More than 3,200 solar panels have been installed across the rooftops of the Australian Nuclear Science and Technology Organisation’s (ANSTO) Australian Synchrotron in Clayton, offsetting enough power to light up the whole MCG for more than five years.

The panels, covering an area of nearly 6,600m², including the large and iconic circular roof of the main building that hosts the powerful particle accelerator, will save ANSTO over two million kWh per year while also reducing its carbon footprint by over 1,680 tonnes of CO2 per year.

Director for ANSTO’s Australian Synchrotron, Professor Michael James said the benefit of driving down operating costs is paralleled by ANSTO’s ongoing commitment to a greener future.

“This investment in renewable technology is just one way we can meet our own sustainability goals while also contributing to a cleaner and greener environment,” Prof. James said.

“Electricity is one of our largest operating costs, so our new solar plant will deliver substantial savings and also act as a buffer against increasing energy overheads in the future.

“The reduction in our carbon footprint is enough to offset the running of 367 family-sized cars each year.”

The installation of a 1,668 kWh system and inverter will supply part of the Australian Synchrotron’s total energy requirements and is expected to deliver savings of around $2 million over a five-year period to 2029.

“The saved running costs will be used to support operations as well as the expansion of our research capabilities and facilities,” Prof. James said.

“Going solar was a no-brainer. The size of our rooftops, paired with the ample, uninterrupted exposure to sunlight at our location within the Monash precinct, was a major incentive for us to become more energy efficient.

“While our science facility operates 24 hours per day, during daylight hours, the new solar plant provides a cyclical way to harness the power of light – from the sun to help power our facilities, that in turn, allows us to generate brilliant beams of synchrotron light that are more than a million times brighter than the light from the sun.

“Some of those brilliant beams of synchrotron light are even used to undertake research into the next generation of solar cell technology.”

The solar panel installation, completed over a five-month period, covers the rooftops of the main Australian Synchrotron building, the Australian Synchrotron Guesthouse, and the Environmentally Controlled Storage Facility.

Read more on ANSTO website

Customized programming strategies for hearing implants

2024/03/042024/03/08

A Western University team has harnessed the bright light of the Canadian Light Source at the University of Saskatchewan (USask) to obtain highly detailed images of the structures in the inner ear responsible for transmitting sound signals to the brain. With these images, they’ve helped pioneer customized programming strategies for hearing implants.

Because of the cochlea’s tiny, delicate, spiral-shaped structure, and the fact that it is encased in the densest bone in the human body, it is hard to use conventional techniques to study its anatomy and how implants interact with it. Synchrotron imaging changed the game by allowing scientists to visualize the cochlea in incredible detail – roughly at the scale of individual cells.

“We were able to obtain high-resolution data on the synchrotron, and then created beautiful three-dimensional images with our collaborators in Sweden,” says Western University’s Dr. Sumit Agrawal.

The team recently published the CLS-enabled mappings of 38 cochleae in the journal Laryngoscope. Agrawal says that this “gold standard data” – based on ultra-detailed imaging of the ear’s anatomy — answers many questions in the field.

The maps the team created should make a huge difference to the sound quality of cochlear implants. As sound travels down the cochlea, different pitches land at different points in the structure for us to hear them. To tune the sound, an implant needs to match these points for that particular patient’s anatomy. But without a map of the inner ear, cochlear implants can only be “one size fits all.”

“It would be like listening to an out-of-tune piano. What we’re doing now is actually mapping each of the electrodes to tune the piano for each individual patient.”

By combining high-resolution imaging from the Bio-Medical Imaging and Therapy (BMIT) facility at the CLS with the team’s deep learning algorithms, researchers can now create customized maps that match the unique anatomy of each patient’s cochlea. The deep-learning algorithm, too, was partly trained on 3D images produced at the CLS.

Read more on CLS website

Power of Movement in Plants

2024/02/292024/03/01

Published in Nature, researchers from Aarhus University and the Technical University of Munich used Diamond’s eBIC facility to uncover new insights into what drives movement in plants.

Auxins are hormones playing a central role and controlling nearly all aspects of plant growth and development. Charles Darwin observed that plants could grow directionally in response to environmental stimuli such as light or gravity. In his book, The Power of Movement in Plants, published in 1880, Darwin showed that the part of the plant responding to such a stimulus differs from the part that perceives it. He proposed that some kind of ‘influence’ must travel from the perception site to the response area. However, Darwin was unable to identify the influence.

Darwin’s ‘growth accelerating substance’ was identified in 1926 as the hormone auxin. Later research identified that auxin is the growth factor that determines almost all plant responses to environmental changes. Directional transport of the auxin molecule between cells is required to ensure that the auxin response occurs in the correct part of the plant.

It wasn’t until the 1990s that scientists identified the proteins involved in the process. PIN-FORMED (PIN) proteins are auxin transporters, and they are essential for the development of auxin gradients within plant tissues that guide plant growth. They’re named from the distinct needle-like ‘pin’ form, without shoots or flowers, into which plants with dysfunctional PIN proteins grow. Even then, how PIN proteins fold, how they recognise substrates and inhibitors and the molecular mechanism behind transport have remained unknown.

Now researchers from Aarhus University and the Technical University of Munich have used single particle cryo-EM at eBIC to provide the first structural basis of auxin transport by PIN proteins.

Read more on Diamond website

Image: PIN8 is a 40 kDa membrane protein that transports the plant hormone Auxin. It forms a homodimer with each monomer containing two domains: transporter (green) and scaffold (blue). In the transporter domain a distinct crossover (red) is localized at the middle of the membrane plane that defines the auxin binding site. Below the structure are show 8 representative 2D classes from the data collected at eBIC that resulted in 3 distinct conformations solved. To the left are shown a schematic of the transport of Auxin (IAA) with two key conformations coloured that summarizes the transport mechanism as described by the data obtained at eBIC.

Super Strong Magnetic Fields Leave Imprint on Nuclear Matter

2024/02/232024/02/23

Data from heavy ion collisions give new insight into electromagnetic properties of quark-gluon plasma

UPTON, NY—A new analysis by the STAR collaboration at the Relativistic Heavy Ion Collider (RHIC), a particle collider at the U.S. Department of Energy’s (DOE) Brookhaven National Laboratory, provides the first direct evidence of the imprint left by what may be the universe’s most powerful magnetic fields on “deconfined” nuclear matter. The evidence comes from measuring the way differently charged particles separate when emerging from collisions of atomic nuclei at this DOE Office of Science user facility.

As described in the journal Physical Review X, the data indicate that powerful magnetic fields generated in off-center collisions induce an electric current in the quarks and gluons set free, or deconfined, from protons and neutrons by the particle smashups. The findings give scientists a new way to study the electrical conductivity of this “quark-gluon plasma” (QGP) to learn more about these fundamental building blocks of atomic nuclei.

“This is the first measurement of how the magnetic field interacts with the quark-gluon plasma (QGP),” said Diyu Shen, a STAR physicist from Fudan University in China and a leader of the new analysis. In fact, measuring the impact of that interaction provides direct evidence that these powerful magnetic fields exist.

More powerful than a neutron star

Scientists have long believed that off-center collisions of heavy atomic nuclei such as gold, also known as heavy ions, would generate powerful magnetic fields. That’s because some of the non-colliding positively charged protons—and neutral neutrons—that make up the nuclei would be set aswirl as the ions sideswipe one another at close to the speed of light.

“Those fast-moving positive charges should generate a very strong magnetic field, predicted to be 10¹⁸ gauss,” said Gang Wang, a STAR physicist from the University of California, Los Angeles. For comparison, he noted that neutron stars, the densest objects in the universe, have fields of about 10¹⁴ gauss, while refrigerator magnets produce a field of about 100 gauss and our home planet’s protective magnetic field measures a mere 0.5 gauss. “This is probably the strongest magnetic field in our universe.”

But because things happen very quickly in heavy ion collisions, the field doesn’t last long. It dissipates in less than 10^-23 seconds—ten millionths of a billionth of a billionth of a second—making it difficult to observe.

So instead of trying to measure the field directly, the STAR scientists looked for evidence of its impact on the particles streaming out of the collisions.

“Specifically, we were looking at the collective motion of charged particles,” Wang said.

Read more on BNL website

Image: Collisions of heavy ions generate an immensely strong electromagnetic field. Scientists investigate traces of this powerful electromagnetic field in the quark-gluon plasma (QGP), a state where quarks and gluons are liberated from the colliding protons and neutrons.

Credit: Tiffany Bowman and Jen Abramowitz/Brookhaven National Laboratory

From Theory to Confidence: Building Trust in Twistronics Models

2024/02/232024/03/01

A UK collaboration explored the transformative impact of twist angles on the electronic structure of 2D materials

A single sheet of graphene, composed of a single layer of carbon atoms in a hexagonal pattern, is a semimetal. However, adding a second sheet of graphene, twisted at a slight angle to the first, can give rise to very different electronic properties, depending on the angle. At the ‘magic’ angle of about 1.1°, for example, a twisted bilayer sheet of graphene is a superconductor. The same effect is seen in other 2D materials, giving rise to a new field of study – twistronics – seeking to both understand and exploit the relationship between twist angles and novel electronic properties. In work recently published in Nano Letters, researchers from the University of Warwick and the National Graphene Institute at the University of Manchester used spatially-resolved angle-resolved photoemission spectroscopy (ARPES) on Diamond’s I05 beamline to study the twist-dependent band structure of twisted-bilayer, monolayer-on-bilayer, and double-bilayer graphene. Their results show good agreement between experimental measurements and theoretical simulations, confirming that the models can be used to explore the electronic band structure and emergent transport and optical properties of twisted-few-layer graphenes.

Prof Neil Wilson at the University of Warwick opens by noting that;

Twistronics is a new concept in 2D materials, in condensed matter physics. When you have two atomically thin layers next to each other, their properties depend on the twist angle between them. This happens because of changes to the electronic structure, and there has been a huge amount of research on twistronics – putting two layers together at different twist angles and seeing what happens to the optical properties and electrical properties. You’re working with two very small pieces of 2D material stacked on top of each other, typically only a few micrometres across, which is fine for optical measurements and electrical transport measurements. However, that makes it extremely challenging to study the electronic structure directly.

To get a good look at the electronic structure of these exciting materials, Prof Wilson’s group at the University of Warwick worked with researchers from the National Graphene Institute and Diamond’s I05 beamline. Prof Roman Gorbachev’s group at the National Graphene Institute is a world leader in fabricating these complex samples.

Senior Beamline Scientist Matthew Watson explains;

Angle-resolved ARPES allows us to measure directly the electronic structure of the 2D materials. It allows us to determine both the energy and momentum of the electrons within the material, which gives us directly the electronic structure which underpins the optical properties and the transport properties. And the I05 nano-branch endstation delivers spatially-resolved ARPES from ultra-small spots, on the micrometre length scales we have in these 2D samples.

Read more on Diamond website

Image: Electronic structures of twisted double bilayer graphene at large (left) and “magic” (centre) twist angles, showing the emergence of a flat band at the top, which is at the heart of the various phenomena that emerge in this system. Data measured at I05 at Diamond and reported in Nunn et al.

Credit: Matthew Watson

Real-Time Monitoring after Pancreatic Surgery

2024/02/212024/02/23

Complications after pancreatic surgery are common and can be life-threatening. One of the most serious yet common complications is postoperative pancreatic fistula. This condition is diagnosed based on increased concentrations of the pancreatic enzyme alpha-amylase in drainage secretions. Currently, the analysis of these enzymes is routinely conducted on the first and third postoperative day. Scientists at the Helmholtz-Zentrum Dresden-Rossendorf (HZDR) and the University Hospital Dresden (UKD) now report in the journal Biosensors and Bioelectronics (DOI: 10.1016/j.bios.2024.116034) on the development of a portable device that can carry out the enzyme determination continuously and in real time.

Up to thirty percent of patients undergoing partial resection of the pancreas suffer from postoperative pancreatic fistula, a complication resulting from leakage of pancreatic enzymes into the abdominal cavity. This condition can considerably prolong hospitalization and lead to a delay or non-administration of postoperative chemotherapy, which is an important component of pancreatic cancer treatment. Postoperative pancreatic fistula is diagnosed by examining the digestive enzyme alpha-amylase in drainage secretions by measuring its biochemical reaction with starch, a storage carbohydrate. The enzyme alpha amylase breaks down starch carbohydrate into its components. High alpha-amylase levels in the drain indicate postoperative pancreatic fistula. In current clinical practice, this test is carried out on the first and third day after surgery. It can take up to six hours until test results become available to caregivers. In addition, the current standard process only provides information on the patient’s condition at a specific point in time.

Development of a millifluidic device

As continuous monitoring of alpha-amylase is not yet feasible, the adjustment of medical treatment in the event of complications can be delayed. For this reason, Dr. Larysa Baraban at the HZDR’s Institute of Radiopharmaceutical Cancer Research, together with her team and colleagues from the Department of Visceral, Thoracic and Vascular Surgery at the University Hospital Dresden, have developed a portable, droplet-based millifluidic device that can measure the drainage fluid’s alpha-amylase activity in real time. This instrument is intended to monitor patients in the critical first days after surgery. Millifluidics means that fluids are passed through tubes of approximately one millimeter in diameter. A miniscule amount of drainage fluid is continuously collected from patient drainage samples and encapsulated into nanoliter-sized droplets with a starch reagent. The use of this microfluidic droplet format reduces the time between sampling and reading to one to two minutes.

To determine the strength of the reaction, Baraban and her team work with a fluorescent dye. The fluorescence increases with increasing concentrations of alpha-amylase. The more intense the dye, the higher the concentration of the alpha-amylase in the drainage secretion, which indicates the presence of postoperative pancreatic fistula. In clinical practice, such a finding could trigger follow-up examinations at an early stage, aiming to avoid deterioration of the complication in patients.

Read ore on HZDR website

Image: Dr. Larysa Baraban – Head of the Life Science Nanomicrosystems department

Credit: HZDR / Anja Schneider

Conversion of carbon dioxide into raw materials more effective with gold

2024/02/212024/02/23

Carbon dioxide, emitted mainly by combustion of fossil fuels, is harmful to the climate and the main reason for increased global warming. Diverting carbon dioxide into hydrogen carriers or chemicals such as methanol, a valuable raw material and energy carrier, is thus highly desired. Supported metal nanoparticle heterogeneous catalysts such as copper on zinc oxide is used for the catalytic conversion of carbon dioxide to methanol. Researchers have now discovered that it is possible to avoid by-products and at the same time make the process more sustainable by adding a small amount of gold to the catalyst.

Carbon dioxide can be converted into methanol and water by reaction with hydrogen. The reaction is only possible in the presence of a catalytic material such as Au or Cu nanoparticles supported on zinc oxide. The chemical reaction will then take place on the particle surfaces. In a recent study, a research team from Germany, Japan and Sweden have shown that modifying the typical ZnO-supported Cu nanoparticles by a small amount of gold (< 10 weight percent) makes the reaction more selective.

Read more on MAX IV website

Sodium-ion batteries: How doping works

2024/02/202024/02/22

Sodium-ion batteries still have a number of weaknesses that could be remedied by optimising the battery materials. One possibility is to dope the cathode material with foreign elements. A team from HZB and Humboldt-Universität zu Berlin has now investigated the effects of doping with Scandium and Magnesium. The scientists collected data at the X-ray sources BESSY II, PETRA III, and SOLARIS to get a complete picture and uncovered two competing mechanisms that determine the stability of the cathodes.

Lithium-ion batteries (LIB) have the highest possible energy density per kilogramme, but lithium resources are limited. Sodium, on the other hand, has a virtually unlimited supply and is the second-best option in terms of energy density. Sodium-ion batteries (SIBs) would therefore be a good alternative, especially if the weight of the batteries is not a major concern, for example in stationary energy storage systems.

However, experts are convinced that the capacity of these batteries could be significantly increased by a targeted material design of the cathodes. Cathode materials made of layered transition metal oxides with the elements nickel and manganese (NMO cathodes) are particularly promising. They form host structures in which the sodium ions are stored during discharge and released again during charging. However, there is a risk of chemical reactions which may initially improve the capacity, but ultimately degrade the cathode material through local structural changes. This has the consequence of reducing the lifetime of the sodium-ion batteries.

“But we need high capacity with high stability,” says Dr Katherine Mazzio, who is a member of the joint research group Operando Battery Analysis at HZB and the Humboldt-Universität zu Berlin, headed by Prof Philipp Adelhelm. Spearheaded by PhD student Yongchun Li, they have now investigated how doping with foreign elements affects the NMO cathodes. Different elements were selected as dopants that have similar ionic radii to nickel (Ni ²⁺), but different valence states: magnesium (Mg ²⁺) ions or scandium ions (Sc ³⁺).

Read more on HZB website

Image: The schematic illustration shows a sodium ion battery: The positive electrode or cathode (left) consists of layered transition metal oxides which form a host structure for sodium ions. The transition metal nickel can be replaced either by magnesium or scandium ions.

Credit: HZB

Control of zeolite microenvironment for biomass conversion

2024/02/202024/02/23

Pentadienes serve as key building blocks for the chemical and polymer industries and are widely used as monomers in the production of adhesives, plastics, and resins. However, state-of-the-art processes to produce pentadienes are based on steam cracking of naphtha (typically at 850ºC) and rely on fossil fuels with the attendant environmental impacts. Therefore, the sustainable production of pentadienes from renewable resources, such as biomass-derived materials, is a vitally important and urgent task.

Methyltetrahydrofuran (2-MTHF) can be produced readily from lignocellulose-derived furfural via low-cost, high-yield processes and has been identified as a sustainable resource for making pentadienes via ring-opening, hydrogen transfer and dehydration processes. Leading catalysts for this reaction include amorphous SiO2/Al2O3, and Al or B- zeolites. However, these microporous catalysts often suffer from deactivation due to the formation of cokes. Furthermore, achieving effective selectivity control towards pentadienes in this reaction is still a significant challenge.

MCM-41 is a mesoporous silica-based material used as a catalyst or catalyst support for a wide range of reactions; emerging niobium-based catalysts have shown exceptional performance for the hydrodeoxygenation of biomass under mild conditions.

An international team of researchers studied whether MCM-41 materials containing weak acid sites and active niobium sites effectively address the challenges of pentadiene production. The reaction mechanism of conversion of 2-MTHF is complex, involving multiple reaction intermediates and products. The ring-opening of 2-MTHF is the rate-limiting step in this conversion. The research team aimed to determine the full molecular details of the catalytic mechanism through the use of operando X-ray Absorption Spectroscopy (XAS), combined with Diffuse Reflectance Infrared Fourier Transform Spectroscopy (DRIFTS) and in situ high-field solid-state Nuclear Magnetic Resonance spectroscopy.

On Diamond’s I20-EDE beamline, they used the spectroscopy group’s recently commissioned high-temperature synchronous gas/vapour phase XAS/DRIFTS set-up coupled to the mass spectrometer and in-house developed gas dosing rig. This combination enabled them to propose a detailed reaction mechanism via temperature programmed spectroscopy.

First-ever X-ray attosecond experiment on liquids provides new insights into water’s molecular properties

2024/02/152024/02/20

Theorists explain how X-ray measurement freezes hydrogen motion, with implications on other areas of chemistry

An international team has performed an attosecond-scale experiment at an X-ray free-electron laser on liquid water for the first time, and the results may change our interpretation of water’s behaviour. The experiment team, led by scientist Linda Young from Argonne National Laboratory in the US, found an unusual signal when they examined liquid water using X-ray flashes that were timed a few hundred attoseconds (an attosecond is a billionth of a billionth of a second). A theory team led by Robin Santra, lead scientist at the research centre DESY and a professor at Universität Hamburg in Germany, and Xiaosong Li, a professor at the University of Washington in the US, used quantum-mechanical techniques for the analysis. Based on the data of the new experiment, they found that a longstanding measurement of the structure of liquid water has been misinterpreted. The effects of this finding not only demonstrate the potential of attosecond research on condensed matter at X-ray lasers, which is so far unprecedented, but also may require a rethink on how a wide range of molecules beyond water, especially organic ones, are structured. The findings have been published in the journal Science.

DESY’s experience and techniques were crucial in this result and form a cornerstone towards the future Centre for Molecular Water Science (CMWS) that DESY is setting up. The experimental and theoretical teams for this result comprise scientists from Argonne National Laboratory, the University of Washington, Pacific Northwest National Laboratory, Washington State University, the University of Chicago, and SLAC National Accelerator Laboratory, all in the US; and DESY, Universität Hamburg, and the Hamburg Cluster of Excellence “CUI: Advanced Imaging of Matter,” all in Germany.

Read more on DESY website

Image: Georgi Dakovski operating the LCLS ChemRIXS beamline, where the experiment was carried out during the pandemic

Credit: Linda Young

CHESS receives $20M from NSF for new X-ray beamline

2024/02/142024/02/15

The U.S. National Science Foundation has awarded the Cornell High Energy Synchrotron Source (CHESS) nearly $20 million to build a new precision X-ray beamline for research on biological and environmental systems.

The X-rays for Life, Environmental, Agriculture and Plant sciences (XLEAP) beamline will be an important resource for the U.S. scientific community, filling a need for X-ray fluorescence-based technology supporting biological and biogeochemical research.

“We are thrilled to receive this funding from the NSF for the XLEAP beamline,” said Joel Brock, CHESS director. “This investment is not only a significant step forward for CHESS but also highlights the importance of advancing precision X-ray studies in the realm of agriculture, biology, and environmental sciences.

“XLEAP will be a game-changer, allowing researchers to explore live soil and plant systems under controlled growth conditions, paving the way for groundbreaking discoveries.”

Scientists at CHESS hope to develop a better understanding of the carbon cycle, which could lead to the development of safer and more nutritious crops.

“This $20 million federal investment will supercharge Cornell’s cutting-edge CHESS Lab and bring us to the next frontier of understanding the elemental and microscopic details of organisms.” said Senator Schumer. “When CHESS faced major cuts in federal support 10 years ago, I fought tooth and nail to ensure its pioneering research and hundreds of good-paying jobs would remain here in Upstate New York, and now this latest boost in federal investment shows that CHESS is top of its class not just in America, but the world.

“The addition of the new XLEAP beamline could not be in better hands at CHESS,” Schumer said, “and is just the latest in showing how Ithaca is leading the way in making Upstate NY a global leader in research and technology.”

“XLEAP is a perfect example of enabling technology that allows for fundamental research that creates knowledge that can be put to use addressing societal challenges,” said Susan Marqusee, NSF assistant director for biological sciences. “NSF is proud to support this key infrastructure that holds the potential to help advance the bioeconomy, build a resilient planet, and more.”

“X-rays are a really powerful tool for visualizing the chemical composition of complex structures like soils and plants,” said Louisa Smieska, XLEAP beamline scientist. “XLEAP is special because it will allow researchers to study live soil and plant systems in controlled growth conditions, not only in a steady state, but when we expose those systems to changes, such as the nutrients available, the amount of carbon dioxide in the air, or adding nanoparticles, fungi, bacteria, or microplastics.”

By combining state-of-the-art technology and expertise at CHESS with other world-class research facilities at Cornell, XLEAP will aid in the development of tools suited to answer questions of fundamental biology, biomedical sciences, geology, environmental science, materials science, and cultural heritage.

Read more on the CHESS website

Image: School of Integrate Plant Science (SIPS) research associate Ju-Chen Chia and XLEAP Beamline Scientist Louisa Smieska examine plants in the SIPS growth chambers

Altermagnetism proves its place on the magnetic family tree

2024/02/142024/02/23

There is now a new addition to the magnetic family: thanks to experiments at the Swiss Light Source SLS, researchers have proved the existence of altermagnetism. The experimental discovery of this new branch of magnetism is reported in Nature and signifies new fundamental physics, with major implications for spintronics.

Magnetism is a lot more than just things that stick to the fridge. This understanding came with the discovery of antiferromagnets nearly a century ago. Since then, the family of magnetic materials has been divided into two fundamental phases: the ferromagnetic branch known for several millennia and the antiferromagnetic branch. The experimental proof of a third branch of magnetism, termed altermagnetism, was made at the Swiss Light Source SLS, by an international collaboration led by the Czech Academy of Sciences together with Paul Scherrer Institute PSI.

The fundamental magnetic phases are defined by the specific spontaneous arrangements of magnetic moments – or electron spins – and of atoms that carry the moments in crystals. Ferromagnets are the type of magnets that stick to the fridge: here spins point in the same direction, giving macroscopic magnetism. In antiferromagnetic materials, spins point in alternating directions, with the result that the materials possess no macroscopic net magnetisation – and thus don’t stick to the fridge. Although other types of magnetism, such as diamagnetism and paramagnetism have been categorised, these describe specific responses to externally applied magnetic fields rather than spontaneous magnetic orderings in materials.

Altermagnets have a special combination of the arrangement of spins and crystal symmetries. The spins alternate, as in antiferromagnets, resulting in no net magnetisation. Yet, rather than simply cancelling out, the symmetries give an electronic band structure with strong spin polarization that flips in direction as you pass through the material’s energy bands – hence the name altermagnets. This results in highly useful properties more resemblant of ferromagnets, as well as some completely new properties.

A new and useful sibling

This third magnetic sibling offers distinct advantages for the developing field of next-generation magnetic memory technology, known as spintronics. Whereas electronics makes use only of the charge of the electrons, spintronics also exploits the spin-state of electrons to carry information.

Although spintronics has for some years promised to revolutionise IT, it’s still in its infancy. Typically, ferromagnets have been used for such devices, as they offer certain highly desirable strong spin-dependent physical phenomena. Yet the macroscopic net magnetisation that is useful in so many other applications poses practical limitations on the scalability of these devices as it causes crosstalk between bits – the information carrying elements in data storage.

More recently, antiferromagnets have been investigated for spintronics, as they benefit from having no net magnetisation and thus offer ultra-scalability and energy efficiency. However, the strong spin-dependent effects that are so useful in ferromagnets are lacking, again hindering their practical applicability.

Here enter altermagnets with the best of both: zero net magnetisation together with the coveted strong spin-dependent phenomena typically found in ferromagnets – merits that were regarded as principally incompatible.

“That’s the magic about altermagnets,” says Tomáš Jungwirth from the Institute of Physics of the Czech Academy of Sciences, principal investigator of the study. “Something that people believed was impossible until recent theoretical predictions is in fact possible.”