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652 records · Page 16

Dissecting Disorder: Defect-Driven Structural Complexity in Layered Li3InCl6 Solid Electrolyte

Halide solid electrolytes have emerged as promising candidates for solid-state batteries owing to their high oxidative stability and ionic conductivity. Among them, Li3InCl6 (LIC) has attracted significant attention. However, diffraction patterns of LIC synthesized via different methods exhibit distinct differences particularly at low-angle reflectionsindicative of underlying structural disorder. These variations are attributed to deviations from ideal crystallographic order, especially stacking faults, whose impact on structure and ion transport remains poorly understood. Here, we identify and quantify stacking faults in LIC samples prepared under different synthetic conditions. Using X-ray diffraction and time-of-flight neutron diffraction, we construct and refine stacking fault models that accurately reproduce the experimental diffraction features. LIC samples with higher degrees of stacking faults exhibit only negligible differences in ionic conductivities and activation energies. This indicates that stacking faults have a limited impact on altering the Li+ diffusion pathway along the c-axis, likely due to the high concentration of vacancies in the In layers, while Li+ diffusion remains nearly unchanged in the ab-plane. Our results account for the observed differences in diffraction patterns across samples and provide a quantitative assessment of faulting probabilities and stacking sequences. The insights gained from this study are expected to be broadly applicable to other layered halide solid electrolytes and contribute to a deeper understanding of the role of structural disorder in ion transport.

Liu, Jue [ORNL] (ORCID:000000024453910X)

Material efficiency technologies in the food and beverage industry

The U.S. food and beverage (F&B) sector is a major contributor to manufacturing gross domestic product and supports substantial employment and economic activity, while exerting significant pressures on land and water resources. At the same time, the industry faces growing expectations to balance its resource-intensive operations without compromising cost competitiveness. Material inefficiencies across the F&B value chain, particularly in raw material use and product loss/waste, lead to substantial financial losses and resource depletion. Thus, the F&B sector requires adoption of solutions and measures to avoid food wastage, reduce raw material consumption and valorize waste to high-value added products. This work presents a comprehensive understanding of the various technology solutions available for the F&B sector. The following two research questions are addressed: “What are the mid-to-high Technology Readiness Level technologies or measures to reduce material use and enable waste valorization in the F&B sector? What are the barriers to their commercial deployment? Additionally, what targeted research and development efforts are needed to overcome these barriers and accelerate their scale-up?” The findings are intended to support evidence-based decision-making, guide strategic investment, and help stakeholders strengthen resilience and competitiveness across the F&B sector.

Nain, Preeti [ORNL] (ORCID:0000000258358959)

Insights into the thermo-hydraulic properties of compacted MX80 bentonite during hydration under elevated temperature

In high-level radioactive waste geological repositories, compacted bentonite undergoes coupled thermo-hydraulic processes due to heat released from a central waste canister and groundwater imbibition from the surrounding host rock. An understanding of these processes is essential for long-term simulations of radionuclide migration and canister corrosion, which requires an understanding of temperature effects on the coupled thermo-hydraulic properties governing these processes. In this study, a tank-scale radial infiltration test was used to investigate water imbibition processes in compacted bentonite under a central heater temperature of 200 °C that simulates high thermal gradients in a repository. Interpretation of this test focuses on evaluation of the liquid water wetting front during hydration and the interpretation of the temperature-dependent transient soil water retention curve (SWRC), thermal conductivity function (TCF), and hydraulic conductivity function (HCF). The SWRC during imbibition follows a temperature-dependent wetting path. Temperature effects on the hydraulic conductivity of bentonite in saturated conditions had the greatest effect on the shape of the HCF, with minimal temperature effects at higher suctions. The transient thermal conductivity data matched well with a new TCF linked with the SWRC shape. Although the bentonite layer was restrained, local deformations during hydration may have affected the shapes of the TCF and HCF.

Engineering

A First-Principles Study of the Structural and Thermo-Mechanical Properties of Tungsten-Based Plasma-Facing Materials

Tungsten (W) and tungsten alloys are being considered as leading candidates for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for the design of magnetic and inertial fusion energy reactors are its high melting point, high thermal conductivity, low sputtering yield, and low long-term disposal radioactive footprint. Despite these relevant features, there is a lack of understanding of how the structural and mechanical properties of W-based alloys are affected by the temperature in fusion power plants. In this work, we present a study on the thermo-mechanical properties of five W-based plasma-facing materials. First-principles density functional theory (DFT) calculations are combined with the quasi-harmonic approximation (QHA) theory to investigate the electronic, structural, mechanical, and thermal properties of these W-based alloys as a function of temperature. The coefficient of thermal expansion, temperature-dependent elastic constants, and several elastic parameters, including bulk and Young’s modulus, are calculated. Our work advances the understanding of the structural and thermo-mechanical behavior of W-based materials, thus providing insights into the design and selection of candidate plasma-facing materials in fusion energy devices.

42 ENGINEERING

Correlating Impacts of Injected Fuels on Carbon Emissions in Blast Furnace with Computational Fluid Dynamics Modeling

A major challenge for steelmaking is the reduction of CO 2 emissions. In this regard, the blast furnace (BF) is critical due to the high associated CO 2 levels. This investigation assesses the impact of tuyere‐injected fuels on BF CO 2 emissions. Specifically, computational fluid dynamics results obtained previously at Purdue University Northwest are analyzed to obtain CO 2 emissions when natural gas (NG), syngas, hydrogen, or hydrogen/NG are injected. CO 2 emissions are compared with those produced when 95 kg of NG/thm is injected. Among these scenarios, the largest CO 2 reduction occurs when 102 kg of syngas/thm (COG feedstock #1) is injected at 973 K, reducing CO 2 by 190.6 kg thm −1 . The largest CO 2 reduction obtained with NG occurs when 130 kg thm −1 is injected at 600 K, reducing emissions by 65 kg thm −1 . H 2 injection also reduces CO 2 , but requires careful adjusting to reach stable operation. For instance, injecting 35 kg of H 2 /thm reduces CO 2 by 52 kg thm −1 . Increasing gaseous injection rates can significantly reduce CO 2 emissions, with fuel preheating providing an addendum, but high injection rates can lead to unstable operation. Furthermore, results show a correlation between CO 2 emissions and average temperature of shaft region for multiple fuels and injection conditions.

Metallurgy & Metallurgical Engineering

Understanding Discharge‐Driven Growth of Cathode Impedance in Ni‐Rich NMC Cathodes

Degradation of LiNi x Mn y Co 1-x-y O 2 (NMC)-based lithium-ion batteries depends strongly on cut-off voltage ranges. In addition to the high upper cut-off voltage, a high depth of discharge (i.e., lower cut-off voltage) significantly worsens cathode impedance growth and capacity fade during long-term cycling. However, there is currently no consensus on the mechanism behind the negative role of a deep discharge. Here, this phenomenon was investigated in graphite||NMC cells with single-crystal cathodes (LiNi 0.6 Co 0.2 Mn 0.2 O 2 (NMC622) or LiNi 0.76 Co 0.14 Mn 0.10 O 2 (NMC76)) using targeted aging protocols (constant high-voltage holds vs. charge–discharge cycling), while monitoring transition-metal (TM) dissolution, cathode-electrolyte interface (CEI) impedance, and NMC surface composition. We demonstrate a correlation between discharge-driven CEI impedance growth and increased TM dissolution. Furthermore, this degradation pathway is more pronounced in lower-Ni NMC622 than in higher-Ni (NMC76) under comparable delithiation states at charge, with both compositions undergoing the H2→H3 phase transition. X-ray photoelectron spectroscopy (XPS) reveals NMC composition-dependent evolution of surface lattice oxygen and restructured surface layer composition between charged and discharged states. These findings add mechanistic depth to the role of discharge as an active driver of interfacial degradation and provide new insights into its composition dependence.

25 ENERGY STORAGE

Enhancing Charge Storage of Mo 2 Ti 2 C 3 MXene by Partial Oxidation

Abstract Driving the pseudocapacitive redox intercalation in 2DMXenes with neutral electrolytes is important for safer, more sustainable, and improved electrochemical charge storage. Single transition metal MXenes, such as Ti 3 C 2 , have shown great promise for energy storage, owing to their high conductivity and redox activity. Mixed metallic MXenes, such as out‐of‐plane ordered Mo 2 Ti 2 C 3 , have remained underexplored in energy storage because of the absence of redox activity in most of the electrolytes. Simultaneous structural modifications and instigating intercalation pseudocapacitance in neutral electrolytes could be a viable strategy for enhancing their electrochemical properties. Herein, a facile synthesis of partially oxidized Mo 2 Ti 2 C 3 MXene (PO‐Mo 2 Ti 2 C 3 ) exhibiting improved charge storage capability is demonstrated. Optical, structural, and spectroscopic analyses indicate the formation of oxide nanostructures upon thermal oxidation of Mo 2 Ti 2 C 3 . This leads to an enhanced energy storage capability with remarkably improved cyclability as well as a high Coulombic efficiency in a neutral LiCl electrolyte. This work highlights the importance of structural modifications of MXenes to enhance their charge storage and shows the promise of less explored double transition metal MXenes in energy storage.

Chemistry

Fast lithium ion diffusion in brownmillerite Li x Sr 2 Co 2 O 5

Transition metal oxides not only exhibits novel magnetic properties but also provides outstanding ionic transports. Ionic conductors have great potential for interesting tunable physical properties via ionic liquid gating and novel energy storage applications such as all-solid-state lithium batteries. In particular, low migration barriers and high hopping attempt frequency are the keys to achieve fast ion diffusion in solids. Taking advantage of the oxygen-vacancy channel in Li x Sr 2 Co 2 O 5 , we show that migration barriers of lithium ion are as small as 0.28–0.17 eV depending on the lithium concentration rates. Our first-principles calculation also investigated hopping attempt frequency and concluded the room temperature ionic diffusivity and ion conductivity are high as 10 −7 –10 −6 cm 2 s −1 and 10 −3 –10 −2 Scm −1 , respectively, which outperform most of perovskite-type, garnet-type, and sulfide Li-ion solid-state electrolytes. This work proves Li x Sr 2 Co 2 O 5 as a promising super-ionic conductor.

Crystallographic defects

Modeling the Potential Impact of Storage on the US Power Sector in a Multisector Dynamic Context

The electric power sector is expected to grow in size, importance, and complexity around the world as economies expand and electric supply technologies and demand patterns evolve in significant ways. At the same time the electric power sector may see substantial increases in VRE generating technologies which can add variability and uncertainty to the diurnal and seasonal profile of electric supply. With these forces in play, the emergence of modular, flexible electricity storage technologies may have profound impacts on the operation of electric power systems. Here we reduce a storage modeling gap in MSD models by incorporating grid-based electricity storage into the electric sector dynamics of the Global Change Analysis Model-USA (GCAM-USA) with improved power sector representation. We find a potentially significant role for storage technologies in the future of the U.S. power system, with storage capacity ranging from 7.7 to 14.7 GW in 2050 and 13.9 to 31.6 GW in 2100 across several techno-economic scenarios. We also find that storage can help to smooth variability in residual load arising from evolving electricity demands and the introduction of high shares of VRE to the electric grid. This reduces reliance on high-cost peaking generators, improves system-wide capacity factors, and limits curtailment of VRE.

Patel, Pralit L.

Polarized target nuclear magnetic resonance measurements with deep neural networks

Continuous-wave Nuclear Magnetic Resonance (CW-NMR) operated in constant-current mode has served as a foundational technique for polarization measurement in solid-state dynamically polarized targets within nuclear and high-energy physics experiments for several decades, and it remains an essential tool. Conventional Q-meter-based phase-sensitive detection is critical for precise real-time determination of target polarization during scattering runs. However, the accuracy and reliability of these measurements are frequently compromised by elevated noise levels, baseline drift, and systematic uncertainties arising from signal isolation and fitting, ultimately degrading the overall experimental figure of merit. In this work, we report the first successful application of neural network architectures to continuous-wave NMR polarization metrology. By leveraging advanced machine learning techniques for signal extraction and denoising, we achieve a substantial reduction of fitting uncertainties under a variety of realistic simulated and experimental conditions. These improvements translate directly into more robust real-time (online) polarization monitoring and higher precision in subsequent offline analysis. By reducing analysis-induced uncertainty, the resulting methodology can improve the effective figure of merit for scattering experiments employing dynamically polarized targets and provides a new toolset for NMR-based polarimetry in high-energy and nuclear physics.

Metrology

Revealing Hidden Quinones Through Diagnostic MS² Fragmentation of Peptide–Quinone Adducts

Quinones are redox-active components of natural organic matter that mediate electron transfer and influence biogeochemical processes, but many quinones in pyrogenic organic matter (PyOM) remain unresolved because they ionize poorly by mass spectrometry. Here, we present a peptide-tagging approach to improve detection of cysteine-reactive electrophiles in PyOM, with quinones expected to be a dominant subset based on reaction chemistry and selectivity experiments. A cysteine-containing peptide was used to form Michael-addition adducts, enhancing electrospray ionization and enabling untargeted screening by high-performance liquid chromatography-high-resolution tandem mass spectrometry. The method was benchmarked with five quinone standards and applied to extracts from charred plant material as a discovery-level screen for cysteine-reactive targets. We identified 98 quinone-candidate adducts (mean neutral mass ~603 Da), of which more than 70% were not detectable in native MS1 data. Among formula-assigned features, hidden quinone candidates had median (O+N)/C of 0.391 and normalized oxidation state of carbon of -0.281, consistent with relatively low polarity and low oxidation state. These results reveal a previously inaccessible pool of hidden redox-active compounds in PyOM and provide a framework for prioritizing quinone-like electrophiles for confirmation and incorporation into models of fire-driven biogeochemical cycling.

LC-MS/MS

Mechanically and Thermally Robust Gel Electrolytes Built from A Charged Double Helical Polymer

Polymer electrolytes have received tremendous interest in the development of solid-state batteries, but often fall short in one or more key properties required for practical applications. Herein, a rigid gel polymer electrolyte prepared by immobilizing a liquid mixture of a lithium salt and poly(ethylene glycol) dimethyl ether with only 8 wt% poly(2,2′-disulfonyl-4,4′-benzidine terephthalamide) (PBDT) is reported. The high charge density and rigid double helical structure of PBDT lead to formation of a nanofibrillar structure that endows this electrolyte with stronger mechanical properties, wider temperature window, and higher battery rate capability compared to all other poly(ethylene oxide) (PEO)-based electrolytes. The ion transport mechanism in this rigid polymer electrolyte is systematically studied using multiple complementary techniques. Li/LiFePO 4 cells show excellent capacity retention over long-term cycling, with thermal cycling reversibility between ambient temperature and elevated temperatures, demonstrating compelling potential for solid-state batteries targeting fast charging at high temperatures and slower discharging at ambient temperature.

36 MATERIALS SCIENCE

Scaling Real Estate Development Innovation With Emerging Local Area Developers

These case studies provide tangible examples within the development field that show how true innovation in real estate and property development hinges on shaping and optimizing diverse connections and relationships to create widely available, market-viable, and high-performance buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI

Enhancing Coherence Limits in Superconducting Quantum Systems for Computing and Sensing

This talk will highlight recent efforts at the SQMS Center to develop qudit-based quantum computing architectures using superconducting three-dimensional (3D) cavities, as well as the use of these ultra-coherent cavities for quantum sensing. I will present systematic studies of materials and devices aimed at identifying and mitigating the dominant sources of decoherence—including two-level systems (TLS), quasiparticles, and other noise mechanisms—in both transmons and 3D cavities. These investigations include microwave loss characterization of niobium, tantalum, aluminum, their native oxides, and substrate materials such as silicon and sapphire. By combining measurements on qubits and cavities, we disentangle subsystem-specific loss mechanisms and establish a hierarchy of mitigation strategies, leading to transmon coherence times exceeding one millisecond. I will also discuss studies of quasiparticle dynamics, including quasiparticle bursts observed in qubits operated both above ground and at the Gran Sasso underground laboratory, and the observation that applied magnetic fields can suppress temporal T₁ fluctuations. Building on these advances, we demonstrate a record-coherence two-cell cavity-qudit system with coherence times exceeding 20 milliseconds. Leveraging tunable sideband interactions together with error-resilient protocols, including measurement-based error correction and post-selection, we achieve high-fidelity quantum state control, including the preparation of Fock states up to N=20 with fidelities above 95% and the generation of high-fidelity two-mode entangled states. Finally, I will discuss how these ultra-coherent quantum systems are enabling emerging quantum sensing applications, including searches for dark matter and gravitational waves.

Roy, Tanay [Fermilab] (ORCID:000000019442862X)

Quantifying concentration distributions in redox flow batteries with neutron radiography

Abstract The continued advancement of electrochemical technologies requires an increasingly detailed understanding of the microscopic processes that control their performance, inspiring the development of new multi-modal diagnostic techniques. Here, we introduce a neutron imaging approach to enable the quantification of spatial and temporal variations in species concentrations within an operating redox flow cell. Specifically, we leverage the high attenuation of redox-active organic materials (high hydrogen content) and supporting electrolytes (boron-containing) in solution and perform subtractive neutron imaging of active species and supporting electrolyte. To resolve the concentration profiles across the electrodes, we employ an in-plane imaging configuration and correlate the concentration profiles to cell performance with polarization experiments under different operating conditions. Finally, we use time-of-flight neutron imaging to deconvolute concentrations of active species and supporting electrolyte during operation. Using this approach, we evaluate the influence of cell polarity, voltage bias and flow rate on the concentration distribution within the flow cell and correlate these with the macroscopic performance, thus obtaining an unprecedented level of insight into reactive mass transport. Ultimately, this diagnostic technique can be applied to a range of (electro)chemical technologies and may accelerate the development of new materials and reactor designs.

Science & Technology - Other Topics

Feasibility of Nitrogen as a Carrier Gas for Inconel Cold Spray in Hydropower Application

Cold spray deposition of Inconel nickel alloys has emerged as a promising strategy for mitigating cavitation erosion in hydropower facilities. Most prior developments employ helium (He) as the carrier gas because it enables high particle velocities and the formation of dense coatings. However, He is nearly two orders of magnitude more expensive than nitrogen (N2), which limits its widespread adoption in the hydropower sector. Although He-based cold spray can be justified for high value repairs, the lower cost and broad availability of N2 make it an attractive alternative. This study assesses the feasibility of N2-based cold spray of Inconel 625 powders for hydropower applications. Cavitation erosion testing shows that He-based coating exhibits cavitation resistance of ~398% relative to the 304L stainless steel (SS304L) substrate. In contrast, N2-based coating shows substantially lower cavitation resistance, reaching only ~69% of the SS304L substrate, even when higher carrier gas temperature and pressure are applied. When the Inconel 625 powder size is reduced from 44 to 22 µm under N2-based cold spray conditions, cavitation resistance increases significantly to ~148% of the SS304L substrate. Additional improvement can be obtained by incorporating fine chromium carbide powders into the feedstock, resulting in cavitation resistance of ~172% of the SS304L substrate. Overall, with optimized feedstock design, N2-based cold spray offers a practical and cost-effective approach for producing cavitation resistant coatings on hydropower components, although He-based cold spray continues to deliver higher cavitation resistance.

Wang, Tianhao

Staged Z-pinch experiment at the double-EAGLE pulsed power facility

The staged Z-pinch is a potential high-energy gain fusion concept where a high atomic number liner implodes on a deuterium target using a pulsed multi-MA current source. Over the past several years this concept has been studied on 0.5–1.0 MA facilities using Ar and Kr gas puffs injected at R = 1.2 cm. Neutron yield up to (2.5 ± 0.34) x 10 10 was measured, Ruskov et al (2023 IEEE Trans. Plasma Sci. 51 3310–6). Here, in this study, we present experimental results from the 4 MA, 110 ns current rise time Double-EAGLE facility at L3Harris (currently, Fisica Inc.) where a larger radius nozzle created gas density profiles peaked at R = 2.5 cm. Modeling with the MACH2 and FLASH codes indicates that the larger radius allows stronger acceleration of the liner plasma and generation of shock waves that preheat a target plasma layer next to the liner to temperatures $T_i >$1 keV. The resulting counter thermal pressure on the liner plasma limits the growth of the Magneto-Rayleigh–Taylor (MRT) instability at the liner-vacuum boundary and the implosion proceeds in a relatively stable manner. Near bang time the enormous target plasma thermal pressure smoothens the MRT perturbations developed during the earlier implosion stages. Time integrated x-ray pinhole images with cutoff energy of 100 eV confirm that a long (∼3 cm), stable and uniform high energy density plasma column is formed in the final implosion stage. Consistent neutron yield in the 10 10 –10 11 range was measured for both Ar and Kr liners imploding on a deuterium target.

Physics - Plasma physics

Robust and tunable oxide nanoscrolls for solar-driven H 2 generation and storage

Hydrogen gas is a promising alternative to fossil fuels due to its high energy output and environmentally safe byproducts. Various morphologies of photocatalytic materials have been explored for high-efficiency H 2 production, for instance, quasi-1D nanoscroll structures that provide a larger surface-to-volume ratio. Recently, we predicted layer-by-layer formation of stable oxide nanoscrolls directly from dichalcogenide precursors, eliminating the need for costly formation of two-dimensional oxides for a roll-up synthesis of nanoscrolls. Here, in this study, we evaluate the suitability of those oxide nanoscroll materials—MoO 3 , WO 3 , PdO 2 , HfO 2 , and GeO 2 —for solar-driven photocatalytic H 2 production and storage. Using excited state theory coupled with Bethe–Salpeter equation simulations, we discern their electronic and optical properties as a function of interlayer scroll spacing and find them to be highly conducive for solar-driven photocatalysis. Additionally, using ab initio molecular dynamics simulations, we show that they are also suitable for H 2 storage as the nanoscrolls exhibit an effective trapping of hydrogen, even in the presence of defects and vacancies in the oxides. This work thus demonstrates the discovery of robust and tunable oxide nanoscrolls as materials for advancing solar-driven hydrogen technologies.

Chemical compounds