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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,351 records · Page 75
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Proton-Conducting Solid Oxide Electrolysis Cells for Large-scale Hydrogen Production at Intermediate Temperatures

Proton-conducting electrolyte based SOECs offer potential for operation at low to intermediate temperatures. Although yttrium-doped barium zirconate (BZY) and ceria-doped barium zirconate (BCY) have conductivity of 0.01 and 0.017 S.cm -1 respectively at 650C in comparison to the conductivity of 0.015 S.cm -1 for 8-YSZ at 850°C, there remains technology gaps and research needs related to understanding of chemical and structural stability in oxidizing and/or reducing atmospheres at intermediate temperatures, material processing and densification techniques, high polarization losses, and electrode poisoning due to intrinsic and extrinsic gas phase contaminants. Synthesis methods have produced proton-conducting materials and cells that met degradation rate targets, showcasing stable hydrogen production. Improved performance was evident in the HSOEC cell, achieving higher hydrogen production at a lower operating temperature compared to standard cells. Collaborations with multiple research facilities ensured scaling up of synthesis processes and milestone achievements for large-scale manufacturing. Assessment of contaminants revealed their adverse effects on electrode performance and structural stability. Contaminants like Cr and Si compounds, in high humidity, degraded electrodes by forming stable silicate and chromates, inhibiting active surface reactions. Getter materials showed promise in capturing contaminants, suggesting potential for mitigation.

08 HYDROGEN↗
DOE OSTI2019

Characterization and CST Batch Contact Equilibrium Testing of Aged TCCR Tank 10H Batch 1A and 2 Process Supernate Samples

The Tank Closure Cesium Removal (TCCR) system uses ion exchange columns filled with Crystalline Silicotitanate (CST) media to process radioactive waste solutions for the removal of Cs-137. TCCR currently focuses on dissolving Savannah River Site (SRS) Tank 10H waste (primarily sodium saltcake solids) within the tank followed by at-tank ion exchange column treatment. Previous equilibrium batch contact tests conducted in the SRNL Shielded Cells laboratory and associated analyses indicated that CST cesium removal performance was lower than predicted by ZAM modeling for TCCR Tank 10H Production Supernate Batch 1A. An average cesium distribution coefficient of 1,948 mL/g which corresponds to 94.1% Cs + removal was observed for Batch 1A supernate at 38 °C in January of 2019 using laboratory pretreated IONSIV™ R9120-B a CST from Lot #209900034 (predominant TCCR CST batch) at a phase ratio of 122 mL/g. This cesium loading was approximately 32% lower than model predictions, presumably due to ion exchange competition or fouling associated with alkaline earth or transition metals present in the solutions at low levels. The current testing was designed to: 1) evaluate whether supernate compositional changes during storage would result in improved cesium removal performance with CST, and 2) assist in media selection and handling protocols for future TCCR columns by evaluating several CST manufacturer batches as well as samples of one CST batch which had been pretreated using two different methods (field and laboratory methods).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Bounding the Role of Black Carbon in the Climate System: A Scientific Assessment

Black carbon aerosol plays a unique and important role in Earth’s climate system. Black carbon is a type of carbonaceous material with a unique combination of physical properties. Predominant sources are combustion related; namely, fossil fuels for transportation, solid fuels for industrial and residential uses, and open burning of biomass. Total global emissions of black carbon using bottom-up inventory methods are 7500 Gg yr-1 in the year 2000 with an uncertainty range of 2000 to 29000. This assessment provides an evaluation of black-carbon climate forcing that is comprehensive in its inclusion of all known and relevant processes and that is quantitative in providing best estimates and uncertainties of the main forcing terms: direct solar absorption, influence on liquid, mixed-phase, and ice clouds, and deposition on snow and ice. These effects are calculated with models, but when possible, they are evaluated with both microphysical measurements and field observations. Global atmospheric absorption attributable to black carbon is too low in many models, and should be increased by about about 60%. After this scaling, the best estimate for the industrial-era (1750 to 2005) direct radiative forcing of black carbon is +0.43 W m-2 with 90% uncertainty bounds of (+0.17, +0.68) W m-2. Total direct forcing by all black carbon sources in the present day is estimated as +0.49 (+0.20, +0.76) W m-2. Direct radiative forcing alone does not capture important rapid adjustment mechanisms. A framework is described and used for quantifying climate forcings and their rapid responses and feedbacks. The best estimate of industrial-era (1750 to 2005) climate forcing of black carbon through all forcing mechanisms is +0.77 W m-2 with 90% uncertainty bounds of +-0.06 to +1.53 W m-2. Thus, there is a 96% probability that black carbon emissions, independent of co-emitted species, have a positive forcing and warm the climate. With a value of +0.77 W m-2, black carbon is likely the second most important individual climate-forcing agent in the industrial era, following carbon dioxide. Sources that emit black carbon also emit other short- lived species that may either cool or warm climate. Climate forcings from co-emitted species are estimated and used in the framework described herein. When the principal effects of co- emissions, including cooling agents such as sulfur dioxide, are included in net forcing, energy-related sources (fossil-fuel and biofuel) have a net climate forcing of +0.004 (-0.62 to +0.57) W m-2 during the first year after emission. For a few of these sources, such as diesel engines and possibly residential biofuels, warming is strong enough that eliminating all emissions from these sources would reduce net climate forcing (i.e., produce cooling). When open burning emissions, which emit high levels of organic matter, are included in the total, the best estimate of net industrial-era climate forcing by all black- carbon-rich sources becomes slightly negative (-0.08 W m-2 with 90% uncertainty bounds of -1.23 to +0.81 W m-2). The uncertainties in net climate forcing from black-carbon-rich sources are substantial, largely due to lack of knowledge about cloud interactions with both black carbon and co-emitted organic carbon. In prioritizing potential black-carbon mitigation actions, non-science factors, such as technical feasibility, costs, policy design, and implementation feasibility play important roles. The major sources of black carbon are presently in different stages with regard to the feasibility for near-term mitigation. This assessment, by evaluating the large number and complexity of the associated physical and radiative processes in black-carbon climate forcing, sets a baseline from which to improve future climate forcing estimates.

assessment↗
DOE OSTI2017

Hydrochemical and isotopic characteristics of groundwater in the northeastern Tennger Desert, northern China

Groundwater is typically the only water source in arid regions, and its circulation processes should be better understood for rational resource exploitation. Stable isotopes and major ions were investigated in the northeastern Tengger Desert, northern China, to gain insights into groundwater recharge and evolution. In the northern mountains, Quaternary unconsolidated sediments, exposed only in valleys between hills, form the main aquifer, which is mainly made of aeolian sand and gravel. Most of the mountain groundwater samples plot along the local meteoric water line (LMWL), with a more depleted signature compared to summer precipitation, suggesting that mountain groundwater was recharged by local precipitation during winter. Most of the groundwater was fresh, with total dissolved solids less than 1 g/L; dominant ions are Na{sup +}, SO{sub 4}{sup 2−} and Cl{sup −}, and all mineral saturation indices are less than zero. Evaporation, dissolution and cation exchange are the major hydrogeochemical processes. In the southern plains, however, the main aquifers are sandstone. The linear regression line of δD and δ{sup 18}O of groundwater parallels the LMWL but the intercept is lower, indicating that groundwater in the plains has been recharged by ancient precipitation rather than modern. Both calcite and dolomite phases in the plains groundwater are close to saturation, while gypsum and halite can still be dissolved into the groundwater. Different recharge mechanisms occur in the northern mountains and the southern plains, and the hydraulic connection between them is weak. Because of the limited recharge, groundwater exploitation should be limited as much as possible.

58 GEOSCIENCES↗
DOE OSTI2018

Microstructural Evolution and Mechanical Behavior of Lead-Free Silicon Brass Manufactured by Low-Pressure Die Casting

Low-pressure die casting (LPDC) has been widely used to process aluminum and magnesium alloys; however, it has yet to be applied to manufacture brass alloys. This study investigates the microstructural evolution and mechanical behavior of a lead-free CuZnSiAl silicon brass via a variable-controlling approach on the basis of a faucet casting by LPDC. The manufactured silicon brass castings are predominantly composed of bcc β-CuZn(Si, Al) and minor fcc α-Cu(Zn, Si) solid solutions. The silicon brass castings also predominantly exhibit short rod-like or granular α phases, which distinctly differ from the acicular α morphology obtained by conventional gravity casting. The manufactured silicon brass castings which contain finer β grains and short rod-like or granular α phase exhibit superior mechanical properties. Their optimal mechanical properties—elongation of 15.0%, yield strength of 359.8 MPa, and ultimate tensile strength of 598.9 MPa—are far superior to those of the typical lead brass HPb59-1. The results obtained in this study provide insight into the manufacture and design of lead-free silicon brass castings by LDPC.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Iron and Arsenic Speciation During As(III) Oxidation by Manganese Oxides in the Presence of Fe(II): Molecular-Level Characterization Using XAFS, Mössbauer, and TEM Analysis

The redox state and speciation of the metalloid arsenic (As) determine its toxicity and mobility. Knowledge of biogeochemical processes influencing the As redox state is therefore important to understand and predict its environmental behavior. Many previous studies examined As(III) oxidation by various Mn-oxides, but little is known concerning environmental influences (e.g., coexisting ions) on the process. As such, in this study we investigated the mechanisms of As(III) oxidation by a poorly crystalline hexagonal birnessite (δ-MnO 2 ) in the presence of dissolved Fe(II) using X-ray absorption spectroscopy, Mössbauer spectroscopy, and transmission electron microscopy (TEM) coupled with energy-dispersive X-ray spectroscopy (EDS). The As K-edge X-ray absorption near edge spectroscopy (XANES) analysis revealed that, at low Fe(II) concentration (100 μM), As(V) was the predominant As species on the solid phase, whereas at higher Fe(II) concentrations (200–1000 μM), both As(III) and As(V) were sorbed on the solid phase. As K-edge extended X-ray absorption fine structure spectroscopy (EXAFS) analysis showed an increasing As–Mn/Fe distance over time, indicating As prefers to bind with the newly formed Fe(III)-(hydr)oxides. Both As(III) and (V) adsorbed on Fe(III)-(hydr)oxides as a bidentate binuclear corner-sharing complex. Both Mössbauer and TEM-EDS investigations demonstrated that oxidized Fe(III) products formed during Fe(II) oxidation by δ-MnO 2 were predominantly ferrihydrite-, goethite-, and ferric arsenate-like compounds. However, Fe EXAFS analysis also suggested the formation of a small amount of lepidocrocite. The Mn K-edge XANES data indicated that As(III) oxidation occurs as a two electron transfer with δ-MnO 2 and that the observed Mn(III) is due to conproportionation of surface-sorbed Mn(II) with Mn(IV) in the δ-MnO 2 structure. This study reveals that the mechanisms of As(III) oxidation by δ-MnO 2 in the presence of Fe(II) are very complex, involving many simultaneous reactions, and the formation of Fe(III)-(hydr)oxides plays a very important role in reducing As mobility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Mechanisms of Enhanced Thermal Stability of Polarization in Lead-Free (Bi 1/2 Na 1/2 ) 0.94 Ba 0.06 TiO 3 /ZnO Ceramic Composites

(Bi 1/2 Na 1/2 )TiO 3 -based solid solutions, one of the major systems of lead-free piezoelectric ceramics, exhibit a low thermal depolarization temperature ( T d ~100°C). It was reported that by incorporating 30 mol% ZnO particles to form a ceramic composite of (Bi 1/2 Na 1/2 ) 0.94 Ba 0.06 TiO 3 /ZnO, the depolarization process can be shifted up to ~250 °C. In the present work, a variety of advanced transmission electron microscopy techniques, including in situ heating, annular bright-field, high-angle annular dark-field, geometric phase analysis, energy-dispersive spectrum and electron energy-loss spectroscopy, are employed to investigate the underlying mechanisms for the enhanced thermal stability of polarization in the composite. Furthermore, it is found that the abrupt depolarization in (Bi 1/2 Na 1/2 ) 0.94 Ba 0.06 TiO 3 at T d becomes diffused over a wide temperature window up to the temperature at maximum dielectric constant ( T m ) under the combined actions of the incorporation of Zn into the perovskite lattice, the presence of residual stresses, and the pinning effect on micron-sized domains provided by ZnO particles.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Achieving strong and stable nanocrystalline Al alloys through compositional design

Abstract Al alloys often suffer from low mechanical strength and lack high-temperature microstructural and mechanical robustness. A series of binary and ternary nanocrystalline (NC) Al transition metal alloys with supersaturated solid solution and columnar nanograins have been recently developed by using magnetron sputtering, manifesting a new realm of mechanical properties and thermal stability. Distinct solutes cause evident differences in the phase transformations and efficiencies for grain refinement and crystalline-to-amorphous transition. Certain sputtered Al-TM alloys have shown room-temperature mechanical strengths greater than 2 GPa and outstanding thermal stability up to 400 °C. In addition, the NC Al alloys show mechanical anisotropy and tension–compression asymmetry, revealed by micromechanical tests. Through the process encapsulating various compositionally distinct systems, we attempt to illuminate the solute effects on grain refinement and properties and more importantly, tentatively unravel the design criteria for high-strength and yet thermally stable NC Al alloys. Graphic Abstract

36 MATERIALS SCIENCE↗
DOE OSTI2017

NSR&D FY17 Report: CartaBlanca Capability Enhancements

Over the last several years, particle technology in the CartaBlanca code has been matured and has been successfully applied to a wide variety of physical problems. It has been shown that the particle methods, especially Los Alamos's dual domain material point method, is capable of computing many problems involves complex physics, chemistries accompanied by large material deformations, where the traditional finite element or Eulerian method encounter significant difficulties. In FY17, the CartaBlanca code has been enhanced with physical models and numerical algorithms. We started out to compute penetration and HE safety problems. Most of the year we focused on the TEPLA model improvement testing against the sweeping wave experiment by Gray et al., because it was found that pore growth and material failure are essentially important for our tasks and needed to be understood for modeling the penetration and the can experiments efficiently. We extended the TEPLA mode from the point view of ensemble phase average to include the effects of nite deformation. It is shown that the assumed pore growth model in TEPLA is actually an exact result from the theory. Alone this line, we then generalized the model to include finite deformations to consider nonlinear dynamics of large deformation. The interaction between the HE product gas and the solid metal is based on the multi-velocity formation. Our preliminary numerical results suggest good agreement between the experiment and the numerical results, pending further verification. To improve the parallel processing capabilities of the CartaBlanca code, we are actively working with the Next Generation Code (NGC) project to rewrite selected packages using C++. This work is expected to continue in the following years. This effort also makes the particle technology developed with CartaBlanca project available to other part of the laboratory. Working with the NGC project and rewriting some parts of the code also given us an opportunity to improve our numerical implementations of the method and to take advantage of recently advances in the numerical methods, such as multiscale algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

CANDIDATE WATER VAPOR LINES TO LOCATE THE H{sub 2}O SNOWLINE THROUGH HIGH-DISPERSION SPECTROSCOPIC OBSERVATIONS. I. THE CASE OF A T TAURI STAR

Inside the H{sub 2}O snowline of protoplanetary disks, water evaporates from the dust-grain surface into the gas phase, whereas it is frozen out onto the dust in the cold region beyond the snowline. H{sub 2}O ice enhances the solid material in the cold outer part of a disk, which promotes the formation of gas-giant planet cores. We can regard the H{sub 2}O snowline as the surface that divides the regions between rocky and gaseous giant planet formation. Thus observationally measuring the location of the H{sub 2}O snowline is crucial for understanding the planetesimal and planet formation processes, and the origin of water on Earth. In this paper, we find candidate water lines to locate the H{sub 2}O snowline through future high-dispersion spectroscopic observations. First, we calculate the chemical composition of the disk and investigate the abundance distributions of H{sub 2}O gas and ice, and the position of the H{sub 2}O snowline. We confirm that the abundance of H{sub 2}O gas is high not only in the hot midplane region inside the H{sub 2}O snowline but also in the hot surface layer of the outer disk. Second, we calculate the H{sub 2}O line profiles and identify those H{sub 2}O lines that are promising for locating the H{sub 2}O snowline: the identified lines are those that have small Einstein A coefficients and high upper state energies. The wavelengths of the candidate H{sub 2}O lines range from mid-infrared to sub-millimeter, and they overlap with the regions accessible to the Atacama Large Millimeter/sub-millimeter Array and future mid-infrared high-dispersion spectrographs (e.g., TMT/MICHI, SPICA).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Sorption Behavior of Iodide Ions on Calcium Silicate Hydrate Formed under the Condition Saturated with Saline Water - 17069

The sorption behavior of iodide ions on calcium-silicate-hydrate (CSH gel) under the condition saturated with saline water was examined by using a Raman spectroscopy and ICP-AES, without drying process. In the sorption experiments, I-127 is a stable isotope was used as an alternative of I-129. CSH gel was synthesized with mixing CaO, SiO{sub 2}, and NaCl solution. The Ca/Si molar ratios of CSH gel were set to 0.4, 0.8, 1.2 and 1.6, and the concentration of NaCl solution was set to 0.6 M for simulating the condition of saline groundwater. The liquid/solid weight ratios of CSH gel were set to 10, 13, 15, 17, and 20, and the total weight of solid phase was 1.5 g. Furthermore, at the preparation of CSH gel, the substance of iodide ions in each sample was adjusted to 15 μmol. The synthesis procedure for all samples was conducted in a glove bag filled with nitrogen gas. The curing period was 7, 14, 30, and 60 days at a room temperature (298 K) with shaking at 120 strokes/min. The results of the sorption experiments, iodide ions adsorbed on CSH gel regardless of the high concentration of NaCl. The concentration of iodide ions in liquid phase was equal to the initial one under all experimental conditions. Moreover, the distribution coefficients, K{sub d}, were kept constant (K{sub d} = 1 mL/g) after 14 days. In the results of Raman analysis, the structure of CSH gel was scarcely influenced by incorporating iodide ions from the viewpoint of the silicate chain. These results suggest that iodide ions will be incorporated into CSH gel with the hydration water without changing its structure. Such effect of CSH gel formed with leaching cementitious constituents around the repository may retard the migration of radionuclide (I-129) in the natural barrier of the radioactive waste disposal system. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Effect of iodides on thermal behavior and phase partitioning in LiCl-KCl

Liquid-fueled molten salt reactors (MSRs) are designed to operate with fissile materials and, ultimately, fission products dissolved in the primary molten salt coolant. Understanding the speciation and transport of iodine—a high-yield fission product—is essential because this element’s accidental release poses significant environmental concerns due to its capacity to be readily absorbed by the human thyroid gland. Here, we report the impact of iodide species (LiI and KI) on phase transitions, phase distribution, and phase stability in LiCl–KCl-eutectic salt mixtures. The study employed a combination of computational and experimental techniques, including thermodynamic FactSage calculations, differential scanning calorimetry, and high-temperature X-ray diffraction. The results indicate that the presence of iodide (10–25 wt%) significantly alters the melting behavior of the LiCl–KCleutectic system. Adding 10 wt% LiI has a more-pronounced effect than 10 wt% KI, as LiI converts to KI, leading to formation of LiCl, thereby, altering the LiCl-KCl ratio which significantly affects the melting temperature of the mixture. Furthermore, the evolution of crystalline structure, solid-fraction composition, and the dynamics of mixed-halide solid–liquid partitioning as a function of temperature indicate the potential for selective iodide separation from chloride-salt mixtures via solid–liquid separation techniques. Overall, the presented findings provide valuable insights that are beneficial for the design and operation of MSRs, as well as for the safe handling and effective processing of used nuclear fuel using advanced pyrochemical techniques.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Magnetic properties of mixed spinel BaTiO{sub 3}-NiFe{sub 2}O{sub 4} composites

Solid solution of nickel ferrite (NiFe{sub 2}O{sub 4}) and barium titanate (BaTiO{sub 3}), (100-x)BaTiO{sub 3}–(x) NiFe{sub 2}O{sub 4} has been prepared by solid state reaction. Compressive strain is developed in NiFe{sub 2}O{sub 4} due to mutual structural interaction across the interface of NiFe{sub 2}O{sub 4} and BaTiO{sub 3} phases. Quantitative analysis of X-ray diffraction and X-ray photo electron spectrum suggest mixed spinel structure of NiFe{sub 2}O{sub 4}. A systematic study of composition dependence of composite indicates BaTiO{sub 3} causes a random distribution of Fe and Ni cations among octahedral and tetrahedral sites during non-equilibrium growth of NiFe{sub 2}O{sub 4}. The degree of inversion decreases monotonically from 0.97 to 0.75 with increase of BaTiO{sub 3} content. Temperature dependence of magnetization has been analyzed by four sublattice model to describe complex magnetic exchange interactions in mixed spinel phase. Curie temperature and saturation magnetization decrease with increase of BaTiO{sub 3} concentration. Enhancement of strain and larger occupancy of Ni{sup 2+} at tetrahedral site increase coercivity up to 200 Oe. Magnetostructual coupling induced by BaTiO{sub 3} improves coercivity in NiFe{sub 2}O{sub 4}. An increase in the demagnetization and homogeneity in magnetization process in NiFe{sub 2}O{sub 4} is observed due to the interaction with diamagnetic BaTiO{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Investigation of Interfacial Layer for Friction Stir Scribe Welded Aluminum to Steel Joints

Friction stir scribe (FSS) welding as a recent derivative of friction stir welding has successfully fabricated a linear joint between automotive Al and steel sheets. However, there is a lack of understanding on its bonding mechanism. In this paper, the microstructures and phases at the bonding interface of FSS welded Al to ultra-high strength steel joints were studied using scanning electron microscopy and transmission electron microscopy. Based on the microstructural analysis, it is found that both mechanical and chemical bonding occurred simultaneously, and the energy-dispersive X-ray spectroscopy revealed that a thin intermetallic compound (IMC) layer was formed at the interface. Owing to the varied material flow and heat generation, the IMC layer thickness gradually decreased from the advancing side to the retreating side, and two IMCs (i.e. Fe2Al5 and Fe4Al13) were confirmed in different weld regions using diffraction pattern (or 1D fast Fourier transform pattern). Also, a Fe/Al solid solution was noticed in the IMC layer, and several Al fringes were found in the Fe-rich side in the scribe stir zone.

friction stir scribe welding, interfacial layer, i↗
DOE OSTI2017

Powder bed binder jet 3D printing of Inconel 718: Densification, microstructural evolution and challenges

Traditional manufacturing of Inconel 718 components from castings and thermomechanical processing routes involve extensive post processing and machining to attain the desired geometry. Additive manufacturing (AM) technologies including direct energy deposition (DED), selective laser melting (SLM), electron beam melting (EBM) and binder jet 3D printing (BJ3DP) can minimize scrap generation and reduce lead times. While there is extensive literature on the use of melting and solidification based AM technologies, there has been limited research on the use of binder jet 3D printing. In this paper, a brief review on binder jet additive manufacturing of Inconel 718 is presented. In addition, existing knowledge on sintering of Inconel 718 has been extended to binder jet 3D printing. We found that supersolidus liquid phase sintering (SLPS) is necessary to achieve full densification of Inconel 718. SLPS is sensitive to the feedstock chemistry that has a strong influence on the liquid volume fraction at the processing temperature. Based on these results, we discuss an empirical framework to determine the role of powder particle size and liquid volume fraction on sintering kinetics. In conclusion, the role of powder packing factor and binder saturation on microstructural evolution is discussed. The current challenges in the use of BJ3DP for fabrication of Inconel 718, as well as, extension to other metal systems, are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Purification, crystallization and preliminary X-ray diffraction analysis of the Escherichia coli common pilus chaperone EcpB

In Escherichia coli, the common pilus (Ecp) belongs to an alternative chaperone–usher pathway that plays a major role in both early biofilm formation and host-cell adhesion. Initial attempts at crystallizing the chaperone EcpB using natively purified protein from the bacterial periplasm were not successful; however, after the isolation of EcpB under denaturing conditions and subsequent refolding, crystals were obtained at pH 8.0 using the sitting-drop method of vapour diffusion. This is the first time that this refolding strategy has been used to purify CU chaperones. Pili are key cell-surface components that allow the attachment of bacteria to both biological and abiotic solid surfaces, whilst also mediating interactions between themselves. In Escherichia coli, the common pilus (Ecp) belongs to an alternative chaperone–usher (CU) pathway that plays a major role in both early biofilm formation and host-cell adhesion. The chaperone EcpB is involved in the biogenesis of the filament, which is composed of EcpA and EcpD. Initial attempts at crystallizing EcpB using natively purified protein from the bacterial periplasm were not successful; however, after the isolation of EcpB under denaturing conditions and subsequent refolding, crystals were obtained at pH 8.0 using the sitting-drop method of vapour diffusion. Diffraction data have been processed to 2.4 Å resolution. These crystals belonged to the trigonal space group P3{sub 1}21 or P3{sub 2}21, with unit-cell parameters a = b = 62.65, c = 121.14 Å and one monomer in the asymmetric unit. Molecular replacement was unsuccessful, but selenomethionine-substituted protein and heavy-atom derivatives are being prepared for phasing. The three-dimensional structure of EcpB will provide invaluable information on the subtle mechanistic differences in biogenesis between the alternative and classical CU pathways. Furthermore, this is the first time that this refolding strategy has been used to purify CU chaperones, and it could be implemented in similar systems where it has not been possible to obtain highly ordered crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

A Perspective on Multiscale Modeling of Explicit Solvation-Enabled Simulations of Catalysis at Liquid–Solid Interfaces

Catalysis at liquid-solid interfaces is profoundly influenced by the interfacial solvent structure, which affects catalytic activity, selectivity, and reaction pathways. This perspective discusses state-of-the-art multiscale modeling methods that integrate quantum mechanics and molecular mechanics approaches to apply explicit solvent molecules to capture these interfacial phenomena. Specifically, the construction of multiscale models, the importance of capturing the interfacial solvent structure, and the computational strategies used to achieve this are explored, and the challenges in balancing chemical accuracy with computational expense are highlighted. Additionally, this perspective addresses the limitations of current methods. Opportunities for integrating machine learning are proposed. Here, by advancing the efficiency and user friendliness of multiscale modeling, it is argued that deeper insights into heterogeneous catalysis in liquid phases can be provided, which will ultimately contribute to the development of more efficient catalytic processes.

Ab initio molecular dynamics↗
DOE OSTI2025

Mapping causal patterns in crystalline solids

The evolution of the atomic structures of the combinatorial library of Sm-substituted thin film BiFeO 3 along the phase transition boundary from the ferroelectric rhombohedral phase to the non-ferroelectric orthorhombic phase is explored using scanning transmission electron microscopy. Localized properties, including polarization, lattice parameter, and chemical composition, are parameterized from atomic-scale imaging, and their causal relationships are reconstructed using a linear non-Gaussian acyclic model. This approach is further extended to explore the spatial variability of the causal coupling using the sliding window transform method, which revealed that new causal relationships emerged at both the expected locations, such as domain walls and interfaces, and at additional regions forming clusters in the vicinity of the walls or spatially distributed features. While the exact physical origins of these relationships are unclear, they likely represent nanophase-separated regions in the morphotropic phase boundaries. Overall, we posit that an in-depth understanding of complex disordered materials away from thermodynamic equilibrium necessitates understanding not only the generative processes that can lead to observed microscopic states but also the causal links between multiple interacting subsystems.

Causal inference↗