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At least 919 records · Page 51

Magnetic contribution of itinerant electrons to neutron diffraction in the topological antiferromagnet CeAlGe

We report a neutron diffraction study of the magnetic structure of CeAlGe, a candidate topological semimetal that hosts a noncollinear, multi-𝐤 magnetic phase. By measuring both low- and high-momentum-transfer magnetic Bragg peaks within a single experimental setup, we refine a magnetic structure model based solely on localized Ce moments. This model, which differs from that obtained using only high-𝑄 data, quantitatively reproduces the observed intensities, including the (000) zeroth-order magnetic satellites that are especially sensitive to subtle components of the modulation. While a contribution from itinerant electrons to the zeroth satellite cannot be definitively excluded, our analysis reveals no unambiguous evidence for such effects within experimental uncertainty. The refined magnetic structures exhibit topologically nontrivial winding patterns, derived from the fitted magnetic parameters, that support localized, particle-like spin textures with half-integer topological charges. These features provide a natural microscopic origin for the observed topological Hall effect, establishing CeAlGe as a model system where magnetism and topology are intimately linked.

Magnetic coupling↗

A Quasi-static Hyper-resistive Model of Ultra-high-energy Cosmic-ray Acceleration by Magnetically Collimated Jets Created by Active Galactic Nuclei

This is the fourth in a series of companion papers showing that when an efficient dynamo can be maintained by accretion disks around supermassive black holes in active galactic nuclei, it will lead to the formation of a powerful, magnetically collimated helix that could explain the observed jet/radiolobe structures on very large scales. In this work, we present a hyper-resistive kinetic theory that shows how different instabilities can cause the slowly evolving magnetically collimated jets to accelerate ions and electrons in different regions of jets and lobes. In particular, we propose that the Drift Cyclotron Loss Cone instability at the ends of jets can accelerate ions up to the observed ultra-high-energy cosmic rays with energies ≈1020 eV. Based on this jet/lobe structure model and its associated acceleration processes, we estimate cosmic-ray intensities and likely radiative signatures and compare them with observations.

79 ASTRONOMY AND ASTROPHYSICS↗

Atomistic Structure of Mineral Nano-aggregates from Simulated Compaction and Dewatering

The porosity of clay aggregates is an important property governing chemical reactions and fluid flow in low-permeability geologic formations and clay-based engineered barrier systems. Pore spaces in clays include interlayer and interparticle pores. Under compaction and dewatering, the size and geometry of such pore spaces may vary significantly (sub-nanometer to microns) depending on ambient physical and chemical conditions. Here we report a molecular dynamics simulation method to construct a complex and realistic clay-like nanoparticle aggregate with interparticle pores and grain boundaries. The model structure is then used to investigate the effect of dewatering and water content on micro-porosity of the aggregates. The results suggest that slow dewatering would create more compact aggregates compared to fast dewatering. Furthermore, the amount of water present in the aggregates strongly affects the particle-particle interactions and hence the aggregate structure. Detailed analyses of particle-particle and water-particle interactions provide a molecular-scale view of porosity and texture development of the aggregates. The simulation method developed here may also aid in modeling the synthesis of nanostructured materials through self-assembly of nanoparticles.

58 GEOSCIENCES↗

Covalent labeling of the Arabidopsis plasma membrane H + ‐ ATPase reveals 3D conformational changes involving the C‐terminal regulatory domain

The plasma membrane proton pump is the primary energy transducing, electrogenic ion pump of the plasma membrane in plants and fungi. Compared to its fungal counterpart, the plant plasma membrane proton pump's regulatory C‐terminal domain (CTD) contains an additional regulatory segment that links multiple sensory pathways regulating plant cell length through phosphorylation and recruitment of regulatory 14‐3‐3 proteins. However, a complete structural model of a plant proton pump is lacking. Here, we performed covalent labeling with mass spectrometric analysis (CL‐MS) on the Arabidopsis pump AHA2 to identify potential interactions between the CTD and the catalytic domains. Our results suggest that autoinhibition in the plant enzyme is much more structurally complex than in the fungal enzyme.

Blackburn, Matthew R. [Department of Biochemistry ↗

Summary of Expansions and Updates in R&D GREET® 2025

The research and development (R&D) version of Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET®) model, or R&D GREET, is developed by Argonne National Laboratory (Argonne) with the support of the U.S. Department of Energy (DOE) and other federal agencies. R&D GREET is a life cycle analysis (LCA) model, structured to systematically examine the energy and environmental effects of a wide variety of transportation fuels and vehicle technologies in all transportation sub-sectors (i.e., road, air, marine, and rail) and other end-use sectors, and energy technology systems. Argonne has expanded and updated the model in many areas in R&D GREET 2025. This report provides a summary of the expansions and updates. R&D GREET is designed as an attributional LCA model, but specific consequential effects for certain pathways are included by default when they are scientifically important and/or highly policy relevant. For example, two major consequential elements – induced land use change (ILUC) for biofuels and avoided emissions for certain RNG-based pathways – are implemented by default in R&D GREET because they are highly relevant to our user base and crucial for a comprehensive evaluation of the environmental effects of these technologies. In a future version of R&D GREET, these consequential elements for biofuels and RNG could be more clearly distinguished from core attributional results. We will consider adding a highly visible toggle that would allow users to turn off or adjust these consequential impacts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Reevaluation of Actinide(IV)-Humic Complexation in the WIPP Performance Assessment - 16547

The legacy humic colloid model for tetravalent actinides (Th(IV), U(IV), Np(IV), and Pu(IV)) in the performance assessment (PA) of the Waste Isolation Pilot Plant (WIPP) is highly conservative. The model structure is feasible, but substantial reductions are needed for two constants, PHUMSIM and PHUMCIM. These constants are proportionality constants representing the equilibrium aqueous concentration ratio of humic-bound An(IV) to non-colloidal An(IV) for the Salado and Castile formations. In the WIPP PA model, both constants are set at 6.3 based on observed colloidal partitioning of Th(IV) in seawater. This value greatly enhances the mobile An(IV) concentration in the WIPP PA. Actual humic partitioning of An(IV) in WIPP brines is expected to be significantly lower than in seawater because the pH of WIPP brines (∼9) is higher, concentrations of competing cations (e.g., Mg{sup 2+}) are higher, and concentrations of aqueous humic substances may be lower. In this work, the results of recent studies of Th(IV)-humic and Ca{sup 2+}-humic complexation are used to simulate competitive humic complexation under WIPP conditions. The PHUMSIM and PHUMCIM values calculated for these simulations are in the range of 0.0013-0.0016 and 0.0047-0.0056, respectively. These values reduce humic-bound An(IV) to less than 1% of aqueous non-colloidal concentrations and would reduce mobile An(IV) concentrations in the WIPP PA by as much as 85%. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

FEM Modeling and Simulation of 2-D High Specific Heat Nb 3 Sn Wires

In the past few years, new high specific heat Nb 3 Sn wires have gained much focus at FNAL. Indeed, they have proved to be more stable against thermal perturbations with respect to standard wires. Nevertheless, a trade off exists between their thermal efficiency and production feasibility. In this report I describe the thermal and structural models that I have developed by exploiting ANSYS Mechanical APDL ® , which I got acquainted with at the beginning of my training. The aim has been to optimize the location of high specific heat elements in order to obtain an optimal thermal stability, while minimizing the risk of wire breakage during drawing. FEM results are compared with experimental ones made beforehand. Other minimum quench energy (MQE) thermal models have been developed for expected new experimental results. New data may improve the understanding of the embedded physical uncertainties in the model.

36 MATERIALS SCIENCE↗

OpenMDlr Dataset

Protein structure dataset created with OpenMDlr. Restraints applied to fold proteins into native-like conformations were obtained from a variety of methods; results from these different restraint sets are contained in respective subdirectories. Supplements OpenMDlr: Parallel, open-source tools for general protein structure modeling and refinement from pairwise distances (https://doi.org/10.1093/bioinformatics/btac307).

59 BASIC BIOLOGICAL SCIENCES↗

Temperature uncertainty modelling with proxy structural data as geostatistical constraints for well siting: an example applied to Granite Springs Valley, NV, USA

Utilizing existing temperature and structural geology information around Granite Springs Valley, Nevada, we build 3D stochastic temperature models with the aims of evaluating the 3D uncertainty of temperature and choosing between candidate exploration well locations. The data used to support the modelling are measured temperatures and structural proxies from 3D geologic modelling (distance to fault, distance to fault intersections and terminations, Coulomb stress change and dilation tendency), the latter considered ‘secondary’ data. Two stochastic geostatistical techniques are explored for incorporating the structural proxies: cosimulation and local varying mean. With both the cosimulation and local varying mean methods, many equally-likely temperature models (i.e. realizations) are produced, from which temperature probability profiles are calculated at candidate well locations. To aid in choosing between the candidate locations, two quantities summarize the temperature probabilities: V prior and entropy. V prior quantifies the likelihood for economic temperatures at each candidate location, whereas entropy identifies where new information has the most potential to reduce uncertainty. In general, the cosimulation realizations have smoother spatial structure, and extrapolate high temperatures at candidate locations that are located along the direction of the longest spatial correlation, which are down dip from existing temperature logs. The smooth realizations result in tight temperature probability profiles that are easier to interpret, but they have unrealistic temperature reversals in some locations because of the dipping ellipsoid shape created and that the cosimulation technique does not enforce a conductive geothermal gradient as a baseline (i.e. linearly increasing temperature with depth). The local varying mean results produce realizations with more realistic geothermal gradients, with temperatures increasing downward since a depth-temperature relationship is included. However, because they have much noisier spatial nature compared to cosimulation, it is harder to interpret the temperature probability profiles. The different local varying mean results allow the geologist to determine which proxy (e.g. dilation v. distance to fault termination) should be used given the specific geothermal system. In general, V prior from local varying mean results identify locations that are close to high values for the structural proxies: areas with higher probabilities for higher temperatures. The entropy results identify where uncertainty is greatest and therefore new drilling information could be most useful. Though these techniques provide useful information, even when applied to areas of sparse data, our comparison of these two techniques demonstrates the need for new geothermal geostatistics techniques that combine the advantages of these two methods and that are tailored to the spatial uncertainty issues inherent in geothermal exploration.

15 GEOTHERMAL ENERGY↗

Homology Modeling and Analysis of Structure Predictions of the Bovine Rhinitis B Virus RNA Dependent RNA Polymerase (RdRp)

Bovine Rhinitis B Virus (BRBV) is a picornavirus responsible for mild respiratory infection of cattle. It is probably the least characterized among the aphthoviruses. BRBV is the closest relative known to Foot and Mouth Disease virus (FMDV) with a ~43% identical polyprotein sequence and as much as 67% identical sequence for the RNA dependent RNA polymerase (RdRp), which is also known as 3D polymerase (3D pol ). In the present study we carried out phylogenetic analysis, structure based sequence alignment and prediction of three-dimensional structure of BRBV 3D pol using a combination of different computational tools. Model structures of BRBV 3D pol were verified for their stereochemical quality and accuracy. The BRBV 3D pol structure predicted by SWISS-MODEL exhibited highest scores in terms of stereochemical quality and accuracy, which were in the range of 2Å resolution crystal structures. The active site, nucleic acid binding site and overall structure were observed to be in agreement with the crystal structure of unliganded as well as template/primer (T/P), nucleotide tri-phosphate (NTP) and pyrophosphate (PPi) bound FMDV 3D pol (PDB, 1U09 and 2E9Z). The closest proximity of BRBV and FMDV 3D pol as compared to human rhinovirus type 16 (HRV-16) and rabbit hemorrhagic disease virus (RHDV) 3D pols is also substantiated by phylogeny analysis and root-mean square deviation (RMSD) between C-α traces of the polymerase structures. The absence of positively charged α-helix at C terminal, significant differences in non-covalent interactions especially salt bridges and CH-pi interactions around T/P channel of BRBV 3D pol compared to FMDV 3D pol , indicate that despite a very high homology to FMDV 3D pol , BRBV 3D pol may adopt a different mechanism for handling its substrates and adapting to physiological requirements. Our findings will be valuable in the design of structure-function interventions and identification of molecular targets for drug design applicable to Aphthovirus RdRps.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Synthesis of mixed-valent [alpha]- and [beta]-NaFe[subscript 2]O[subscript 3] polymorphs under controlled partial oxygen pressure

Synthesis of mixed valent compounds, especially when multiple polymorphs exist, requires careful control of the preparation conditions. {alpha}- and {beta}-NaFe{sub 2}O{sub 3} polymorphs were synthesized under controlled partial oxygen pressure (pO{sub 2}). pO{sub 2} regions of stability at 850 C were determined for both phases for the first time. A modified oxygen buffer method was developed for the facile preparation of mixed valent oxides under controlled pO{sub 2}. {beta}-NaFe{sub 2}O{sub 3} is the only known n = 2 member of the AM{sub n}O{sub n+1} (A = alkali metal, M = 3d metal) rock-salt related homolog series with layered cation ordering. The possibility of new members of the homolog series with other 3d metals is considered.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multichannel deconvolution of vibrational signals: A state-space inverse filtering approach

Deconvolution of noisy measurements, especially when they are multichannel, has always been a challenging problem. The processing techniques developed range from simple Fourier methods to more sophisticated model-based parametric methodologies based on the underlying acoustics of the problem at hand. Methods relying on multichannel mean-squared error processors (Wiener filters) have evolved over long periods from the seminal efforts in seismic processing. However, when more is known about the acoustics, then model-based state-space techniques incorporating the underlying process physics can improve the processing significantly. The problems of interest are the vibrational response of tightly coupled acoustic test objects excited by an out-of-the-ordinary transient, potentially impairing their operational performance. Further, employing a multiple input/multiple output structural model of the test objects under investigation enables the development of an inverse filter by applying subspace identification techniques during initial calibration measurements. Feasibility applications based on a mass transport experiment and test object calibration test demonstrate the ability of the processor to extract the excitations successfully.

42 ENGINEERING↗

Interplay of cation and anion redox in Li 4 Mn 2 O 5 cathode material and prediction of improved Li 4 (Mn,M) 2 O 5 electrodes for Li-ion batteries

Significant research effort has focused on improving the specific energy of lithium-ion batteries for emerging applications, such as electric vehicles. Recently, a rock salt–type Li 4 Mn 2 O 5 cathode material with a large discharge capacity (~350 mA·hour g –1 ) was discovered. However, a full structural model of Li 4 Mn 2 O 5 and its corresponding phase transformations, as well as the atomistic origins of the high capacity, warrants further investigation. We use first-principles density functional theory (DFT) calculations to investigate both the disordered rock salt–type Li 4 Mn 2 O 5 structure and the ordered ground-state structure. The ionic ordering in the ground-state structure is determined via a DFT-based enumeration method. We use both the ordered and disordered structures to interrogate the delithiation process and find that it occurs via a three-step reaction pathway involving the complex interplay of cation and anion redox reactions: (i) an initial metal oxidation, Mn 3+ →Mn 4+ (Li x Mn 2 O 5 , 4 > x > 2); (ii) followed by anion oxidation, O 2– → O 1– (2 > x > 1); and (iii) finally, further metal oxidation, Mn 4+ → Mn 5+ (1 > x > 0). This final step is concomitant with the Mn migration from the original octahedral site to the adjacent tetrahedral site, introducing a kinetic barrier to reversible charge/discharge cycles. Armed with this knowledge of the charging process, we use high-throughput DFT calculations to study metal mixing in this compound, screening potential new materials for stability and kinetic reversibility. We predict that mixing with M = V and Cr in Li 4 (Mn,M) 2 O 5 will produce new stable compounds with substantially improved electrochemical properties.

25 ENERGY STORAGE↗

The first crystal structure of a xylobiose-bound xylobiohydrolase with high functional specificity from the bacterial glycoside hydrolase family 30, subfamily 10

Xylobiose is a prebiotic sugar that has applications in functional foods. This report describes the first X-ray crystallographic structure models of apo and xylobiose-bound forms of a xylobiohydrolase (XBH) from Acetivibrio clariflavus. This xylan-active enzyme, a member of the recently described glycoside hydrolase family 30 (GH30), subfamily 10, phylogenetic clade has been shown to strictly release xylobiose as its primary hydrolysis product. Inspection of the apo structure reveals a glycone region X-2-binding slot. When X-2 binds, the non-reducing xylose in the -2 subsite is highly coordinated with numerous hydrogen bond contacts while contacts in the -1 subsite mostly reflect interactions typical for GH30 and enzymes in clan A of the carbohydrate-active enzymes database (CAZy). This structure provides an explanation for the high functional specificity of this new bacterial GH30 XBH subfamily.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Systematic study of short- and long-range correlations in RE 3 TaO 7 weberite-type compounds by neutron total scattering and X-ray diffraction

The atomic structures of the lanthanide tantalates, Ln 3 TaO 7 , series (Ln = Pr, Tb, Dy, Ho, Tm, Yb) were systematically investigated using total scattering techniques. High-energy X-ray and neutron diffraction analysis revealed that the long-range structures can be grouped into three distinct families: (1) ordered Cmcm (Ln = Pr), (2) ordered Ccmm (Ln = Tb, Dy, Ho), and (3) disordered, defect-fluorite Fm$\bar{3}$m (Ln = Ho, Tm, Yb). These findings help to clarify the symmetry discrepancy for the already reported long-range structures in the literature. The short-range analysis of neutron total scattering data via pair distribution functions reveals a high degree of structural heterogeneity across length scales for all compounds, with distinct local atomic arrangements that are not fully captured by the average, long-range structure. The short-range structures at the level of coordination polyhedra are better captured by a set of alternative non-centrosymmetric structural models: (1) C2cm, (2) C222 1 , and (3) C2mm. This establishes a short-range multiferroic character for weberite-type tantalates because ferroelectric interactions compete with magnetic correlations. These ferroelectric interactions are particularly pronounced for the disordered compounds Tm 3 TaO 7 and Yb 3 TaO 7 . In conclusion, the structural differences among the three families are the result of changes in TaO 6 polyhedral tilt (transition between families 1 and 2) and dipolar interactions of off-centered Ta cations (transition between families 2 and 3).

36 MATERIALS SCIENCE↗

Genesis of the periodic lattice distortions in the charge density wave state of 2 H- TaSe 2

Using high-energy x-ray diffraction and large-scale three-dimensonal structure modeling, we reveal the evolution of local lattice distortions in the archetypal charge density wave (CDW) system 2 H- TaSe 2 as it is cooled from its normal state above room temperature down to temperature where Ta atoms form a long-range ordered superstructure. In particular, we find that the structure is formed via a gradual in-plane clustering of Ta atoms exhibiting unusually short bonding distances already near room temperature, and not via a cooperative distortion of Ta atomic planes taking place at the critical ordering temperature. Our findings clarify the debated local symmetry and magnitude of the periodic lattice distortions in the CDW state of 2 H- TaSe 2 , and emphasize the role of locally correlated lattice distortions as a precursor of CDWs in low-dimensional solids. Further, we demonstrate an efficient experimental approach to study them.

36 MATERIALS SCIENCE↗