Quantum computers in silicon

Quantum computers in silicon

Development of a new European quantum technology begins

The EQUSPACE consortium (Enabling New Quantum Frontiers with Spin Acoustics in Silicon) has received 3.2 million euros from the European Innovation Council’s (EIC) Pathfinder Open funding program to advance the development of silicon-based quantum technologies. In addition to the Helmholtz-Zentrum Dresden-Rossendorf (HZDR), the project brings together four other partners from three EU countries and convenes experts from the fields of spin qubits, optomechanics and atomic silicon modifications to develop a novel silicon-based quantum platform.

Although silicon is the central material for classic computers, it does not play a key role in the currently favored quantum computer concepts. However, it would make a lot of sense to use the multi-billion euro silicon infrastructure already developed with semiconductor technology to process qubits – the quantum mechanical information units. Researchers have shown that so-called donor spin qubits are actually particularly well suited for this endeavor. These qubits use a property of impurity atoms, their spin, to process information. Compared to other quantum systems, they are characterized by long periods of time over which they remain stable in order to perform quantum mechanical computing operations. Currently, however, they are not the workhorse of commercial quantum computers, as there are no suitable coupling and readout mechanisms that could be used to scale them up to a practically usable level.

EQUSPACE now aims to create a long-term future for silicon-based donor spin qubits in Europe. The platform makes an effort to connect the qubits, which are based on tiny atomic spins, via sound waves in vibrating structures. Lasers and single-electron transistors will also be used to electrically read out the result at the end of the quantum mechanical calculation. The project seeks to provide a scalable solution for all important aspects of a quantum platform: the control and readout of the result, the spin-spin coupling between qubits, and the transmission of quantum information between computing units on the chip. The final outcome could be a complete quantum information platform that includes qubits, interconnects and scalable control and readout electronics.

HZDR expertise in silicon quantum technology

A team from the Institute of Ion Beam Physics and Materials Research at HZDR will contribute its expertise in the atomic modification of silicon for quantum applications and further develop the materials science methods required as a basis for the project. The team will use a focused ion beam to locally enrich ultra-pure silicon with the isotope silicon-28. Compared to many other materials, silicon-28 has the advantage that its atomic nuclei have no spin that could interact with magnetic fields or the spin of other particles and thus interfere with the calculations. “Through the targeted enrichment with special isotopes, the quantum state remains stable for longer timespans. This allows more complex quantum operations, and the platform could thus outperform classical computers and other quantum computer systems in the future,” says HZDR project manager Dr. Nico Klingner.

In addition to isotope purification, the team is developing the single-ion implantation of donor atoms. The aim is to implant individual bismuth atoms whose spin forms a two-state system that can point either “up” or “down”. The special feature of qubits is that at very low temperatures, both states can exist simultaneously in superpositions: the spin can be in a combination of the “up” and “down” states at the same time. This allows quantum computers to perform many calculations in parallel, which can drastically increase their computing power.

One of the main advantages of donor spin qubits is their relative stability compared to other types of qubits, for example those based on superconducting circuits. The spin in a donor atom is less susceptible to perturbations from the environment, so the quantum state can be maintained over longer periods of time. This stability is essential for scaling quantum computers to a larger number of qubits without losing coherence or precision of computations. “These contributions from HZDR, especially in the areas of isotope purification, implantation and strain engineering in semiconductors, are fundamental to the success of the EQUSPACE project,” states Professor Juha Muhonen, the coordinator of the project.

Read more on HZDR website

Image: In the single ion implanter TIBUSSII (Triple Ion Beam UHV System for Single Ion Implantation), individual dopants can be implanted atom by atom into a material, for example to generate qubits.

Credit: B. Schröder / HZDR

The World’s Most Efficient PET-Degrading Enzyme 

The World’s Most Efficient PET-Degrading Enzyme 

Polyethylene terephthalate (PET), which is used in drinking bottles, fibers, and many other applications, is one of a few plastics that can be broken down to its constituent monomers by naturally occurring enzymes. This study developed a landscape profiling method to identify and characterize the potential of microbial enzymes to degrade these plastics. Two enzymes were engineered with sequential mutagenesis and exhibited excellent performance relative to benchmarks, especially under the harsh conditions that are ideal for use in recycling applications..

Research Background and Objectives

PET (polyethylene terephthalate) is a representative general-purpose plastic widely used in various fields such as PET bottles, clothing, seat belts, takeout cups, and car mats. While most PET waste is separately collected and mechanically recycled into intermediate products, the recycled materials often degrade in quality, ultimately leading to incineration or landfill disposal. As a method to address this issue, chemical recycling technology has been developed to break down the PET polymer bonds using chemical catalysts and return them to the original raw materials. However, it has not been a perfect alternative due to the limitations of applying the method, which is caused by high temperature and high-pressure conditions. Therefore, the scientific community has turned to biological/biocatalytic recycling to solve these problems through enzymes. With complex bonding structures, enzymes react selectively with PET at low temperatures and in water solvent conditions to produce pure reactants. Thus, they are excellent at converting contaminated raw materials. There has been a fierce competition worldwide to develop PET-degrading enzymes using advanced technologies in various fields such as synthetic biology, computational chemistry, and AI-driven protein design. 

Research Approach

The research team attempted to experimentally determine the fitness landscape of various enzyme protein sequences. Since conducting experiments on all sequences was physically impossible, it was necessary to use a statistical sampling method through a landscape. To construct a landscape of the Polyesterase-Lipase-Cutinase Family, a neighborhood analysis module was devised to control the network’s rigidity using distance histogram data for each protein sequence. This analysis generated a two-dimensional semantic network. Based on this semantic network, the research team proposed an innovative approach to experimentally measure the fitness for PET degradation activity and thermal stability using hierarchization and cluster sampling. Also, to improve the selected enzymes, the team attempted a unique strategy of applying cross-template engineering to reflect natural diversity and fitness information in a rational design based on the protein’s 3D structural information. 

Results and Discussion

The new approach identified the most promising enzymes, Mipa-P and Kubu-P, among 158 nodes, which showed a superior PET-degradation rate and durability compared to other benchmarks. Cross-template engineering created heat-resistant variants MipaM19 (Mipa-PM19) and KubuM12 (Kubu-PM12) with melting temperatures exceeding 92 and 99°C, respectively. Surprisingly, Kubu-M12 withstood the condition of a minimum enzyme dosage of 0.58 g/mg and high PET loading of 20% and 30%, degrading more than 90% of the PET substrate within 8 hours. It showed overwhelming performance compared to other engineered benchmark enzymes. Moreover, Kubu-M12 withstood 99% ethylene glycol solvent and produced 30 mM level bis(2-hydroxyethyl) and terephthalic acid. For the first time in the world, the enzymatic catalytic glycolysis reaction was achieved at a significant level. 

Read more on PAL website

Lithium-sulphur pouch cells investigated at BESSY II

Lithium-sulphur pouch cells investigated at BESSY II

A team from HZB and the Fraunhofer Institute for Material and Beam Technology (IWS) in Dresden has gained new insights into lithium-sulphur pouch cells at the BAMline of BESSY II. Supplemented by analyses in the HZB imaging laboratory and further measurements, a new picture emerges of processes that limit the performance and lifespan of this industrially relevant battery type. The study has been published in the prestigious journal Advanced Energy Materials.

Lithium-sulphur batteries have a number of advantages over conventional lithium batteries: they use the abundant raw material sulphur, do not require the critical elements cobalt or nickel, and can achieve extremely high specific energy densities. Prototype cells are already achieving up to 500 Wh/kg, almost twice as much as current lithium-ion batteries.

Degradation processes examined

However, lithium-sulphur batteries have so far been much more susceptible to degradation processes: during charging and discharging, dissolved polysulphides and sulphur phases form on the lithium electrode, gradually reducing the performance and lifetime of the battery. ‘Our research aims to elucidate these processes in order to improve this type of battery,’ says HZB physicist Dr. Sebastian Risse, who leads a team at HZB working on operando analysis of batteries.

The pouch cell lab at HZB

He is focusing on pouch cells, a battery format widely used in industry. HZB’s Institute for Electrochemical Energy Storage (CE-IEES), headed by Prof. Yan Lu, has therefore set up a laboratory specialising in the production of lithium-sulphur batteries in the required pocket format. Here, scientists can produce and investigate a wide variety of lithium-sulphur pouch cells. As part of the BMBF-funded ‘SkaLiS’ project, coordinated by Sebastian Risse, a team from the Fraunhofer Institute for Material and Beam Technology (IWS) in Dresden has now published a comprehensive study of lithium-sulphur pouch cells in the prestigious journal Advanced Energy Materials.

Multimodal setup

The battery cells were studied in a setup developed at HZB using various methods such as impedance spectroscopy, temperature distribution, force measurement and X-ray imaging (synchrotron and laboratory source) during charging and discharging. For the first time, we were able to observe and document both the formation of lithium dendrites and the dissolution and formation of sulphur crystallites during multi-layer battery operation,’ says Dr Rafael Müller, HZB chemist and first author of the study.

Read more on HZB website

Image: Photomontage: the diagonal line divides the image into a photo of the lithium-sulfur pouch cell (left) and the corresponding X-ray image (right) during the multimodal measurement with force sensor (golden) and temperature sensors. The perforated honeycomb structure of the current collector can be clearly seen on the X-ray image. This new design approach reduces the weight of the cell without compromising performance.

Credit: R. Müller/ HZB

Thin ceramics make strong piezoelectrics

Thin ceramics make strong piezoelectrics

Scientists from India and Australia have shown how to boost the electro-mechanical response of piezoelectrics made from ceramics. Published in Nature, their work reveals that the thinness of the ceramics is key to bringing the performance in line with expensive single-crystal ferroelectrics.

Piezoelectrics are materials that deform in response to an electric field. They are important in all sorts of industrial and consumer devices, typically acting as sensors, fine actuators and sound generators. Generally speaking, the bigger the piezoelectric response, the better.

Some of the biggest responses are found in ferroelectrics – that is, materials with a permanent electric polarization – in single crystal form, but these take a lot of time and energy to synthesise. On the other hand, ceramics can easily be processed on a large scale. These are brittle materials composed of many crystal grains, but usually they have less than two-fifths of the piezoelectric response of their counterparts made of single-crystal ferroelectrics.

Groups led by Rajeev Ranjan at the Indian Institute of Science in Bangalore, and John Daniels at the University of New South Wales in Sydney, have been investigating whether the piezoelectric response in ceramics might be limited by the “clamping” of individual crystal grains by their neighbours. If so, then a thinner ceramic ought to perform better, as a bigger portion of its grains would be at the material’s surfaces, where there are fewer neighbouring grains constraining it and therefore, theoretically, more freedom. “What we didn’t know is how deep from the surface the grains can still feel relatively free,” says Ranjan.

To answer that question, they had to come to the ID15A beamline at the ESRF. Here, armed with discs 0.2 to 1 mm thick of a range of ceramic compositions, they could perform high-energy X-ray diffraction to chart the movement of grains at variable depth as they applied an electric field and measured the subsequent deformation, in situ. Observing these dynamics at micron resolution relied on the quality of the focusing optics and the mechanical sample positioning. “High energy x-rays with a planar beam geometry of about 1 x 100 µm2 were necessary to have the depth resolution and sufficient grain sampling. The source and optics of ID15A allowed this unique combination,” says Daniels.

To the researchers’ surprise, the crystal grains were relatively free even 0.1 mm below the surface.  This explained why the discs that were just 0.2 mm thick deformed by as much as 1% in that axis – a threefold improvement on 0.7 mm discs, and comparable to deformations found in expensive single-crystal ferroelectrics. “This is a revelation in the piezoceramic community,” says Ranjan.

Read more on ESRF website

Jigsaw puzzle: Deciphering the chloroplast transcription machinery

Jigsaw puzzle: Deciphering the chloroplast transcription machinery

Chloroplasts are specialised organelles found in plant cells and some algae. Photosynthesis, the process by which light energy is converted into chemical energy, resulting in the production of oxygen and energy-rich organic compounds, takes place in chloroplasts. The number of chloroplasts per plant cell can vary widely, ranging from one in unicellular algae to up to 100 in plants like Arabidopsis and wheat. Chloroplasts have a unique transcription machinery that is more complex than their cyanobacterial ancestors. The plastid-encoded RNA polymerase (PEP) is a multi-subunit complex crucial for transcribing chloroplast genes, which are essential for photosynthesis and plant growth. Despite its importance, the roles of many PEP-associated proteins (PAPs) are poorly understood. Researchers from the John Innes Centre and Diamond Light Source aimed to study the structure of PEP to better understand its composition, assembly, and function. They used cryo-Electron Microscopy (cryo-EM) at the electron Bio Imaging Centre (eBIC) to achieve this goal, providing a detailed view of the PEP complex and its interactions with DNA and RNA. Their work was recently published in Cell. 

Before this groundbreaking study, the understanding of the plant plastid-encoded RNA polymerase (PEP) was limited. Researchers knew that PEP is a multi-subunit complex composed of four plastid-encoded subunits similar to bacterial RNA polymerases (RNAPs) and several nuclear-encoded PEP-associated proteins (PAPs). This is the first striking difference compared to bacteria: the complex is significantly larger, as the PAPs seem to be present only in chloroplasts. Furthermore, the exact composition of the complex and roles of these subunits were poorly defined. Previous studies had identified PEP subunits are essential to chloroplast biogenesis, but the detailed structural and functional insights were lacking. 

In this study, researchers purified PEP complex using chromatographic separation. It showed that the PEP is a huge complex of 1.1 MDa, more than twice the size of its bacterial counterpart. 19 unique subunits were identified using liquid chromatography techniques coupled with mass spectroscopy: the four subunits that form the core polymerase, and 15 PAPs. The purified PEP samples were functional in transcribing RNA from DNA in assays. This first step was crucial to ensure that the samples used for cryo-EM represents an active complex. 

To visualise the PEP complex at high resolution, the researchers used cryo-EM at eBIC. Cryo-EM is ideal for studying large protein complexes in their native state, allowing the researchers to capture the intricate details of PEP and its associated proteins. 

Dr Michael Webster commented:

It was a pleasure to work with eBIC scientist Dr Vinod Vogirala on this project. Vinod’s exceptional skills in cryo-EM meant that a project I anticipated might take us several years was instead realised in a matter of months. The team are very grateful to the ongoing support provided by eBIC, which has greatly enabled our efforts to address long-standing questions of how plants make their photosynthetic proteins.

They discovered that the core polymerase of the PEP shares structural similarities with the cyanobacterial RNAP. Also, PAPs encase the core polymerase, forming extensive interactions that likely promote complex assembly and stability. The precise composition of PEP and the position of the PAP subunits with respect to the polymerase were not known prior to this work.  The PAP subunits add new capability to the core polymerase. PAP1 and PAP2 add DNA binding and RNA binding, and several PAPs add enzymatic functions. Interestingly, if any single PAP subunit is missing, the polymerase will not function efficiently. Future work will be needed to understand the relationship between all the different PAPs and the core polymerase and what is the precise role of each PAPs. 

Read more on Diamond website

Image: the PEP complex in chloroplasts.

An Exceptionally Long Experiment Reveals Unexpected Structural Evolution in a Metallic Glass

An Exceptionally Long Experiment Reveals Unexpected Structural Evolution in a Metallic Glass

Metallic glasses (MGs) are alloys that possess an amorphous (disordered) structure instead of a crystalline lattice. This jumbled atomic arrangement often yields materials with exceptional properties, for instance very high yield strength and toughness. These exceptional features have led to the incorporation of MGs into advanced biomedical implants, superior sports equipment, energy-saving electrical devices, and many other applications. 

Unfortunately, the disordered structure of MGs inevitably leads to their atoms migrating over time, which can seriously degrade their superior properties. For years scientists have investigated the complex structural rearrangements that occur within metallic glasses, but important details of this dynamic process remain obscure. In this study, researchers measured atomic-level movements in a metallic glass over the unprecedented time span of nearly 3½ days, using X-ray photon correlation spectroscopy (XPCS) performed at beamline 8-ID-E of the Advanced Photon Source (APS). The APS is a U.S. Department of Energy (DOE) Office of Science user facility at DOE’s Argonne National Laboratory. 

The extremely high-resolution XPCS measurements, recorded continuously over the entire experiment, provide new information about MG aging. For instance, the experiment revealed long stretches of robust structural changes punctuated by periods of minimal internal movements. This study demonstrates the feasibility of long-duration XPCS observations of metallic glasses, while also providing important new insights into their long-term internal dynamics.

Ordinary alloys such as bronze, brass and steel are mixtures of different metals (and often small amounts of non-metals) that readily form an orderly lattice when cast or forged. In contrast, the disorderly structure of metallic glasses is difficult to obtain since they only form under special conditions.

The first metallic glasses were created in the 1960s via extremely quick quenching, at cooling rates of thousands of degrees per millisecond. This extreme cooling protocol meant that only wires or thin ribbons could be formed. Eventually scientists developed thicker MGs (called bulk metallic glasses) that avoided rapid quenching in favor of, for example, employing numerous atomic elements that encompass a large range of sizes, a strategy which makes it difficult to form an orderly crystalline structure.

Immediately after a metallic glass solidifies, its atoms begin rearranging into a lower energy configuration. This energy-driven structural rearrangement has been studied by materials scientists for decades and has shown, for instance, that atoms migrate in groups, or clusters, in a process called cluster dynamics. However, a full characterization of the complex mechanisms driving the microscopic movements in MGs is still lacking, including whether those structural changes eventually settle upon a more-or-less uniform behavior.

The bulk metallic glass examined in this study was comprised of five distinct elements that formed a zirconium-titanium-copper-nickel-aluminum alloy. This alloy was annealed (heated) to a temperature of 668 Kelvin (about 743 degrees Fahrenheit), which is just below the glass transition temperature, where the metallic glass softens to a jelly-like consistency. The elevated temperature accelerated the MG’s structural changes.

Using a sensitive detector coupled with the intense X-ray beam provided by the APS, the XPCS technique yielded sub-angstrom resolution (dimensions less than one-tenth of a nanometer). Overall, the XPCS measurements, gathered every 2.5 seconds, spanned some 300,000 seconds, or 83 hours. In comparison, similar XPCS experiments with metallic glasses have lasted no more than 17 hours.

Read more on Argonne website

Image: A computer simulation depicts the formation and migration of atomic clusters over time within the metallic glass. Clusters of atoms appear as tiny colored segments. This and similar simulations helped clarify and extend the experimental X-ray results. The illustration’s background, transitioning from blue to yellow, depicts the emergence of longer decorrelation (reorganization) timescales. Superimposed on this background are four instantaneous snapshots of the changing metallic glass structure (only the low-energy structural features are visualized). From left to right, the density of atomic clusters is seen to increase with time, while the pace of structural changes decreases.

New protective coating can improve battery performance

New protective coating can improve battery performance

A research team at the Paul Scherrer Institute PSI has developed a new sustainable process that can be used to improve the electrochemical performance of lithium-ion batteries. Initial tests of high-voltage batteries modified in this way have been successful. This method could be used to make lithium-ion batteries, for example those for electric vehicles, significantly more efficient.

Lithium-ion batteries are considered a key technology for decarbonisation. Therefore, researchers around the world are working to continuously improve their performance, for example by increasing their energy density. “One way to achieve this is to increase the operating voltage,” says Mario El Kazzi from the Center for Energy and Environmental Sciences at Paul Scherrer Institute PSI. “If the voltage increases, the energy density also increases.”

However, there is a problem: At operating voltages above 4.3 volts, strong chemical and electrochemical degradation processes take place at the transition between the cathode, the positive pole, and the electrolyte, the conductive medium. The surface of the cathode materials gets severely damaged by the release of oxygen, dissolution of transition metals, and structural reconstruction – which in turn results in a continuous increase in cell resistance and a decrease in capacity. This is why commercial battery cells, such as those used in electric cars, have so far only run at a maximum of 4.3 volts.

To solve this problem, El Kazzi and his team have developed a new method to stabilise the surface of the cathode by coating it with a thin, uniform protective layer. The researchers report on their discovery in a study published in the scientific journal ChemSusChem (Wiley).

Read more on PSI website

Image: Mario El Kazzi and his team have developed a cathode surface coating that enables operating voltages of up to 4.8 volts.

Credit: Paul Scherrer Institute PSI/Mahir Dzambegovic

Grabbing a tRNA by the Tail

Grabbing a tRNA by the Tail

Transfer RNAs (tRNAs) are RNA molecules used by all forms of life, from bacteria to plants to humans, to transfer amino acids to growing protein molecules that have been coded by DNA and transcribed into messenger RNA (mRNA) for translation by ribosomes into proteins. This is one of the most basic, crucial processes of life.

However, tRNAs do more than just perform this essential function and are known to have regulatory roles in translation, transcription, stress response, and even immunity, via specific interactions with a wide array of cellular molecules. Disruption of these interactions has also been shown to be associated with some types of neurological disease and cancer, making it critical to understand how proteins in the cell recognize tRNAs.

Many different proteins have been shown to interact with tRNAs via known protein structural motifs. One of these is the oligonucleotide/oligosaccharide-binding (OB)-fold that has a highly conserved β-barrel structure found in organisms across all domains of life. However, the details of its interactions with tRNA are not completely understood. Recent research from a team at the National Institute of Diabetes and Digestive and Kidney Diseases (NIDDK) has provided new, previously unrecognized, insights into how the OB-fold recognizes the 3’ tail of tRNA molecules and how these interactions impact the function of tRNAs.

The research team used X-ray diffraction data collected at the South East Regional Collaborative Access Team (SER-CAT) beamline 22-ID of the Advanced Photon Source, a U.S. Department of Energy (DOE) user facility at DOE’s Argonne National Laboratory.

The protein structure work in this project focused on a superfamily of proteins called the tRNA binding domain (TRBD) family. These proteins interact with tRNAs via an OB-fold domain that consists of five β strands that form a barrel structure with an α-helical cap. TRBD proteins are found in many different organisms and, while they don’t always have high levels of amino acid sequence conservation, they all contain the OB-fold.

This work started with a TRBD protein from the bacteria Aquifex aeolicus called Trbp111 that is known to bind to many tRNAs. Solution of a new 2.3 Å crystal structure of Trbp111 showed that the protein forms an unusually stable homodimer with the two β-barrels stabilized by a very strong dimer interface. This is consistent with what is known about Trbp111, as A. aeolicus thrives at high temperatures (~90°C) and is also resistant to many common laboratory protein denaturing procedures, suggesting that this type of stable interface may provide a model for artificial protein design and structure-based drug design efforts.

Read more on Argonne website

Image: The figure shows how the OB beta barrel uses its two protruding loops as “pincers” to capture the terminal CA dinucleotide of the tRNA in various representations (tRNAs are shown in green in each panel).

Solid Electrolytes: A Breakthrough for Safer, High-Performance Batteries

Solid Electrolytes: A Breakthrough for Safer, High-Performance Batteries

Synchrotron studies shed light on new places to look for high ionic conductivity

Batteries are a critical technology for the transition to a sustainable energy economy. Rechargeable lithium ion (Li ion) batteries power our electronic devices and electric cars and are needed to store energy generated from renewable sources. The design and discovery of new materials underpins the development of high performing and reliable rechargeable batteries that are long-lasting, cost-effective, fast charging, safe and sustainable. Most Li-ion batteries rely on a liquid electrolyte to conduct ions between the anode and cathode. However, liquid electrolytes can leak and are flammable, which can lead to fires. One solution to this issue is to use a solid electrolyte, and researchers at the University of Liverpool have discovered a solid material with high enough Li ion conductivity to replace the liquid electrolytes in current Li ion battery technology, improving safety and energy capacity. Their work, recently published in Science, used a collaborative computational and experimental workflow, synthesising the material in the laboratory, using synchrotron techniques to determine its structure, and demonstrating it in a battery cell. Their disruptive design approach offers a new route to discover more high-performance materials that rely on the fast motion of ions in solids.

A New Pathway to Superionic Conductivity

If you’re looking for a new material for battery electrolytes, then you want something with high ionic conductivity and good chemical compatibility between the solid electrolyte and lithium metal is required. The existing high-performance solid-state electrolytes come from a small number of structural families with transport paths that minimize changes in cation coordination. With the assumption that this is what gives them their high conductivities, the search for new materials has continued along the same lines – emphasising anion packings that provide a single type of Li coordination environment

However, the team at the University of Liverpool has taken a different approach, opting for a design strategy using multiple anions to construct suitable pathways, supported by AI and physics-based calculations. The material they synthesised, Li7Si2S7I, is a pure lithium-ion conductor created by an ordering of sulphide and iodide with many different cation coordination environments that combine to create superionic conductivity. Created from non-toxic earth-abundant elements, the new material operates in a new way and achieves a high enough Li ion conductivity to replace liquid electrolytes.

At the start of the project, computational exploration of the Li-Si-S-I phase field offered up a number of candidate compositions, which were synthesised in carbon crucibles in the lab. Using X-ray Diffraction to identify the materials formed highlighted a novel phase. After suitable crystals for single-crystal diffraction were grown, the team used high resolution single-crystal XRD on Diamond’s I19 beamline to solve the crystal structure.

Read more on Diamond website

Image: The figure represents the lithium ions (in blue) moving through the structure

Credit: Liverpool University

Inprentus Awarded Contract to Provide 6 Diffraction Gratings for X-ray Optics at The ALS

Inprentus Awarded Contract to Provide 6 Diffraction Gratings for X-ray Optics at The ALS

Inprentus manufactures the world’s most advanced diffraction gratings for x-ray applications, offering unparalleled efficiency and high resolving power

Inprentus has been awarded a $427,300 contract to provide Lawrence Berkeley National Lab’s Advance Light Source (ALS) with 6 diffraction gratings for its facility upgrade, 2 for the COSMIC beamline, and 4 for the MAESTRO beamline.

The upgraded ALS will occupy the same facility as the current ALS, replacing the existing electron storage ring and leveraging $500 million in existing ALS infrastructure and experimental systems. Recent accelerator physics breakthroughs now enable the production of highly focused beams of soft x-ray light that are at least 100 times brighter than those of the existing ALS. The upgraded facility will produce bright, steady beams of high-energy light to probe matter with unprecedented detail. Applying this technology at the ALS will help enable a better understanding of and development of new materials and chemical systems needed to advance our energy, economic, and national security needs in the 21st century, securing the United States’ world scientific leadership for decades to come.

To allow users to take full advantage of the source’s state of the art upgraded capabilities, the ALS requires advanced cutting-edge optics. The cutting-edge variable line spacing (VLS) blazed gratings, provided by Inprentus, will be part of beamline optical instrumentation. Inprentus’ differentiating capability to produce a blaze angle of less than 2 degrees across the grating, as well as providing the highest efficiency and resolving power and an ultra-low blaze angle to accommodate grazing optics with a large beam footprint, were important factors in the choice to award Inprentus with this contract.

“The Inprentus team has dedicated many years of planning and scientific excellence into qualifying for this mammoth project. We are excited to take on this challenge and have already started delivering the gratings way ahead of schedule. That is why Inprentus is sought-after in the gratings industry – we have lowered the barrier for radiation hard, scientifically complex, master diffraction gratings with high-performance deliverables, in addition to our industry-leading fast turn-around time. We will continue to expand on this excellence,” explained Jeff MacDonald, Inprentus CEO.

Read more here

Image: Diffraction Grating Manufactured by Inprentus

Perovskite phase symmetry influence the cobalt modifier position

Perovskite phase symmetry influence the cobalt modifier position

A research group from the AGH University of Krakow, specializing in material chemistry, in collaboration with the SOLARIS Center, has published findings on the impact of phase symmetry in the CaTiO3 – SrTiO3 perovskite system on the incorporation of cobalt into the perovskite structure. These cobalt-modified materials are promising for applications in energy conversion technologies and environmental catalysis. The findings, published in Materials Chemistry and Physics, revealed distinct behaviors between calcium-rich (Ca-rich) and strontium-rich (Sr-rich) perovskite materials. The study also examined the impact of non-stoichiometry on both, the position occupied by cobalt in the structure and its oxidation state. A comprehensive understanding of the structural changes in the system was achieved through an innovative approach combining X-ray absorption spectroscopy (XAS) analysis, conducted at the ASTRA beamline, with results from temperature-programmed reduction (TPR) studies.

Ca-rich materials, characterized by orthorhombic symmetry, more effectively incorporate cobalt into the perovskite structure but also tend to form a secondary phase – CoTiO3. In contrast, Sr-rich materials with tetragonal symmetry predominantly lead to the formation of cobalt oxides, particularly Co3O4. The  slight deviations from stoichiometry (a deficiency of atoms in the Ca/Sr sublattice) intensify these effects: in Ca-rich materials, they increase the proportion of the CoTiO3 phase in the system, while in Sr-rich materials, they result in a higher content of cobalt oxides. Additionally, XAS and TPR results revealed that Ca-rich materials contain more cobalt in the +II oxidation state, while Sr-rich materials contain more cobalt in the +III oxidation state.

These findings open new possibilities for designing materials and optimizing their properties for potential applications in catalysis and electrochemical devices. At the same time, they significantly enhance the understanding of solid-state chemistry, particularly the chemistry of materials with a perovskite-type structure.

Read more on SOLARIS website

Coherent control of strongly driven quantum dynamics using FERMI shaped pulses

Coherent control of strongly driven quantum dynamics using FERMI shaped pulses

The interaction of light with matter provides indispensable insight into the quantum mechanical world of atoms and molecules on their intrinsic time and length scale. Compared to the macroscopic world, these scales are extreme: about 10 fs for the motion of the nuclei, about 10 as for the motion of the electrons; 0.2 nm is the typical length of a chemical bond. A major objective in science is the control of the nanoscopic processes on their extreme scales, which remains a challenge. Based on the concepts of quantum mechanics, specially tailored light fields can be used to address this problem. Here, the electromagnetic wave-character of light is exploited. By shaping the amplitude, phase and polarization of the electromagnetic waves, fields can be sculpted that enhance certain quantum processes while suppressing others, resulting in a net control of the system. The prerequisite is the ability to shape the electromagnetic field of ultrashort laser pulses with durations of just a few femtoseconds. Such pulses enabled scientists for the first time to trigger and control the atomic and molecular processes on their natural time scale.

In the visible range of the spectrum the spectro-temporal shaping of ultrashort laser pulses is a mature technique. Potential applications can be found in physics, chemistry and material science, for instance in the control of chemical reactions, efficient qubit manipulation, the exploration of complex reaction pathways, and the emergence of new spectroscopy concepts. To date, corresponding concepts in the extreme ultraviolet (XUV) and X-ray regime are hardly explored. The short-wavelength domain provides a perspective to access shorter time and length scales. Extremely short laser pulses with attosecond duration are available in this range, and highly localized inner-shell electrons can be addressed at these photon energies. Thus, extending spectro-temporal pulse shaping to the short-wavelength regime promises the quantum control of matter on unprecedented short time scales and with chemical sensitivity.

Read more on Elettra website

Image: photoelectron spectrum showing the split-up of the energy level in helium and the control of the relative population by shaping the phase of the XUV pulses. Adapted from the original paper, licensed under a Creative Commons Attribution 4.0 International License

Designed, pH-reversible synthetic protein cage

Designed, pH-reversible synthetic protein cage

In this study published in Macromolecular Rapid Communications, a team of researchers from Centre for Programmable Biological Matter (Durham University), Malopolska Centre of Biotechnology and NSRC SOLARIS lead by prof. Jonathan Heddle designed a programmable artificial protein cage build from TRAP protein, that is sensitive to pH and can be disassembled on demand.

The rational design and production of a novel series of engineered protein cages are presented, which have emerged as versatile and adaptable platforms with significant applications in biomedicine. These protein cages are assembled from multiple protein subunits, and precise control over their interactions is crucial for regulating assembly and disassembly, such as the on-demand release of encapsulated therapeutic agents. 

This approach employs a homo-undecameric, ring-shaped protein scaffold with strategically positioned metal binding sites. These engineered proteins can self-assemble into highly stable cages in the presence of cobalt or zinc ions. Furthermore, the cages can be disassembled on demand by employing external triggers such as chelating agents and changes in pH. Interestingly, for certain triggers, the disassembly process is reversible, allowing the cages to reassemble upon reversal or outcompeting of triggering conditions/agents. 

This work offers a promising platform for the development of advanced drug delivery systems and other biomedical applications.

Read more on SOLARIS website

Image: Artistic representation of the designed protein cage geometry

Credit: Izabela Czernecka

Brookhaven’s Top 10 Discoveries of 2024

Brookhaven’s Top 10 Discoveries of 2024

Lab celebrates a year of scientific successes, from creating the biggest bits of antimatter to improving qubits, catalysts, batteries, and more!

UPTON, N.Y. — With one-of-a-kind research facilities leveraged by scientists from across the nation and around the world, the U.S. Department of Energy’s (DOE) Brookhaven National Laboratory is a veritable city of science. Each year brings discoveries, from the scale of subatomic particles to the vastness of Earth’s atmosphere and the cosmos, that have the potential to power new technologies and provide solutions to major societal challenges. Here, the Lab presents, in no particular order, its top 10 discoveries of 2024 … plus a few major Brookhaven Lab milestones.

Heaviest antimatter nucleus

Antimatter sounds exotic, but it really does exist — just not for long. This year, scientists studying collisions of atomic nuclei at the Relativistic Heavy Ion Collider (RHIC) — an “atom smasher” that recreates the conditions of the early universe — discovered the heaviest antimatter nucleus ever detected. It’s composed of four antimatter particles: an antiproton, two antineutrons, and a particle called an antihyperon. It lasts only a fraction of a second before decaying into other particles. To find it, physicists from RHIC’s STAR collaboration searched through particles streaming from billions of collisions to find just 16 of the rare “antihyperhydrogen-4” particles. There used to be lots of antimatter, back when the universe first formed, but when antimatter meets ordinary matter, the two self-destruct. The ability to create new antimatter particles today, like these heavy antimatter nuclei, gives scientists new ways to test for matter-antimatter differences that might explain why the universe is made only of matter. 

Low-temp, direct conversion of natural gas to liquid fuel

Brookhaven Lab chemists engineered a highly selective catalyst that can convert methane, a major component of natural gas, into methanol, an easily transportable liquid fuel, in a single, one-step reaction. This direct process for methane-to-methanol conversion runs at a temperature lower than required to make tea and exclusively produces methanol without additional byproducts. That’s a big advance over more complex traditional conversions that typically require three separate reactions, each under different conditions, including vastly higher temperatures. The simplicity of the system could make it particularly useful for tapping “stranded” natural gas reserves in isolated rural areas, far from the costly infrastructure of pipelines and chemical refineries, and without the need to transport high-pressure, flammable liquified natural gas. The team made use of tools at two DOE Office of Science user facilities at Brookhaven Lab, the Center for Functional Nanomaterials and the National Synchrotron Light Source II. They are exploring ways to work with entrepreneurial partners to bring the technology to market.

Plants’ sugar-sensing machinery

Proteins are molecular machines, with flexible pieces and moving parts. Understanding how these parts move helps scientists unravel the function that a protein plays in living things — and potentially how to change its effects. This year, a team led by Brookhaven Lab biochemists working with colleagues from DOE’s Pacific Northwest National Laboratory discovered how protein machinery in plants controls whether the plants can grow and make energy-intensive products such as oil — or instead put in place a series of steps to conserve precious resources. The researchers showed how the molecular machinery is regulated by a molecule that rises and falls with the level of sugar, the product of photosynthesis and plants’ main energy source. The research could help identify proteins or parts of proteins that scientists could engineer to make plants that produce more oil for use as biofuels or other oil-based products.

Protecting a promising qubit material

Tantalum is a superconducting material that shows great promise for building qubits, the basis of quantum computers. This year, a team that spans multiple Brookhaven departments discovered that adding a thin layer of magnesium improves tantalum by keeping it from oxidizing. The coating also improves tantalum’s purity and raises the temperature at which it operates as a superconductor. All three effects may increase tantalum’s ability to hold onto quantum information in qubits. This work was carried out as part of the Co-design Center for Quantum Advantage, a Brookhaven-led National Quantum Information Science Research Center, and included scientists from the Lab’s Condensed Matter Physics & Materials Science Department, Center for Functional Nanomaterials, and National Synchrotron Light Source II, as well as theorists at DOE’s Pacific Northwest National Laboratory. It built on earlier work that also included scientists from Princeton University.

Read more on BNL website

The Cables of the SLS

The Cables of the SLS

Knowing the paths that cables take also means knowing the machine to which they belong. Emanuel Hüsler, Head of the Electrical Installations Section at the Paul Scherrer Institute PSI, guides us through the complex electrical network of SLS 2.0 and thereby through the entire upgrade.

Network cables, high-voltage cables, supply cables, power cables, fibre optic cables – the cables installed in recent months by the Electrical Installations Section, headed by Emanuel Hüsler, come in a wide variety of shapes and colours. Research at the Swiss Light Source SLS at PSI has been on hold since the end of September 2023: The SLS 2.0 upgrade is in full swing and will allow the refurbished facility to produce even more brilliant synchrotron light for scientific experiments, starting in 2025. As part of this upgrade, Hüsler and his team have already laid 30,000 cables, whose total length of 504 kilometres would theoretically allow someone to abseil from the International Space Station (ISS) to Earth.

A strict numbering scheme ensures that the many cables do not end up as a hopeless tangle of wires. Each cable is recorded in layouts of the system as well as in lists; each is labelled and installed chronologically under raised floors, in rails or in cabinets. “Our professional pride dictates meticulous workmanship, which is also helpful later on, when the system goes into operation,” says Hüsler.

The qualified electrician takes major projects like the SLS upgrade in his stride. He joined PSI as group leader in 2007, having previously gathered many years of experience in industry and trained as a Swiss certified electrician (advanced diploma). In 2014, he took over as Head of the Electrical Installations Section, which is part of the PSI Centre for Accelerator Science and Engineering.

Read more on the PSI website

Image: Some 30,000 cables with a total length of 504 kilometres wind their way through the complex large research facility of the SLS.

Credit: © Paul Scherrer Institute PSI/Markus Fischer

Superfast collisions predict supercritical fluid properties

Superfast collisions predict supercritical fluid properties

LCLS X-rays allowed researchers to connect the molecular dynamics of supercritical carbon dioxide, which is used in industrial and environmental applications, with its unique properties.

It’s a liquid! It’s a gas! No, it’s a supercritical fluid!

Neither gas nor liquid, supercritical fluids exhibit a unique mashup of the properties of both and arise when fluids are pushed to very high temperatures and pressures. Their properties make them ideal for a wide variety of chemical, pharmaceutical and environmental applications.

Supercritical carbon dioxide, for example, is often used to decaffeinate coffee – its liquid-like high density and gas-like rapid diffusion allows it to easily penetrate coffee beans and selectively extract the caffeine while preserving the beloved coffee taste. In carbon capture and sequestration, carbon dioxide emissions are stored underground in their supercritical fluid form to combat climate change. It’s also found in rocket propulsion systems, because it can efficiently store a lot of energy, and the atmospheres of some planets, such as Venus. It could also be used as a more environmentally-friendly fluid in future cooling systems.

Now, researchers at the Department of Energy’s SLAC National Accelerator Laboratory have uncovered new details of how supercritical fluids’ special properties arise from their molecular level dynamics. Their results are published in two studies in the journals Nature Communications and Physical Review Letters.

From static studies, researchers know that the molecular structure of supercritical fluids is made up of clusters of molecules of different sizes, but they haven’t been able to study the movement of these nanosized blobs until now.

“Probing these transient, fast-moving, nanoscale clusters is a challenge,” said Matthias Ihme, a professor of photon science at SLAC National Accelerator Laboratory, a professor of mechanical engineering at Stanford and a member of the Stanford PULSE Institute. The fact that supercritical fluids only form under high pressure and temperature further complicates their study, he said.

However, recent advances in X-ray free electron lasers allowed Ihme and his colleagues to use SLAC’s Linac Coherent Light Source (LCLS) to directly observe the ultrafast dynamics of molecular clusters in supercritical carbon dioxide. Those advances, said SLAC staff scientist Yanwen Sun, involved a decade-long effort to generate two bright, nearly identical LCLS X-ray flashes in rapid succession – making it possible to capture the kinds of dynamics Ihme and his team were interested in.

By measuring how the LCLS’s X-rays scattered off the samples over time, the authors found that the dynamics of these systems evolve within picoseconds, or trillionths of a second. Specifically, these results, published in Nature Communications, showed that the blobs transition from ballistic motion, which is relatively straight and predictable, to the more random and unpredictable Brownian motion.

Read more on SLAC website

Image: X-rays scatter off CO2 molecules, revealing the collision of unbound molecules with dense clusters shown in blue.

Credit: Matthias Ihme/SLAC National Accelerator Laboratory