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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

ENERGY DISPERSIVE DIFFRACTION TOMOGRAPHY OF SHARK VERTEBRAL CENTRA

Shark vertebrae and their centra (vertebral bodies) are high-performance structures able to survive millions of cycles of high amplitude strain despite lacking a repair mechanism for accumulating damage. Shark centra consist of mineralized cartilage, a biocomposite of bioapatite (bAp), and collagen, and the nanocrystalline bAp's contribution to functionality remains largely uninvestigated. Using the multiple detector energy-dispersive diffraction (EDD) system at 6-BM-B, the Advanced Photon Source, and 3D tomographic sampling, the 3D functionality of entire centra were probed. Immersion in ethanol vs phosphate-buffered saline produces only small changes in bAp d-spacing within a great hammerhead centrum. EDD mapping under in situ loading was performed an entire blue shark centrum, and 3D maps of bAp strain showed the two structural zones of the centrum, the corpus calcareum and intermedialia, contained opposite-signed strains approaching 0.5%, and application of similar to 8% nominal strain did not alter these strain magnitudes and their spatial distribution.

Park, Jun-Sang↗
DOE OSTI2025

Operando TEM study of a working copper catalyst during ethylene oxidation

Active catalysts are typically metastable, and their surface state depends on the gas-phase chemical potential and reaction kinetics. To gain relevant insights into structure-performance relationships, it is essential to investigate catalysts under their operational conditions. Here, we use operando TEM combining real-time observations with online mass spectrometry (MS) to study a Cu catalyst during ethylene oxidation. We identify three distinct regimes characterized by varying structures and states that show different selectivities with temperature, and elucidate the reaction pathways with the aid of theoretical calculations. Our findings reveal that quasi-static Cu 2 O at low temperatures is selective towards ethylene oxide (EO) and acetaldehyde (AcH) via an oxometallacycle (OMC) pathway. In the dynamic Cu 0 /Cu 2 O oscillation regime at medium temperatures, partially reduced and strained oxides decrease the activation energies associated with partial oxidation. At high temperatures, the catalyst is predominantly Cu 0 , partially covered by a monolayer Cu 2 O. While Cu 0 is extremely efficient in dehydrogenation and eventual combustion, the monolayer oxide favors direct EO formation. These results challenge conclusions drawn from ultra-high vacuum studies that suggested metallic copper would be a selective epoxidation catalyst and highlight the need for operando study under realistic conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Assess The Water Resistance And Thermal Performance Of Pre-flashing Methods When Adding Continuous Insulation During Re-siding (AIRS)

Retrofitting existing buildings by adding continuous insulation during re-siding projects has become a popular method for enhancing energy efficiency, especially given the aging building stock and stricter energy codes. When properly integrated with existing window systems, continuous insulation can significantly improve thermal performance, but it also presents challenges related to water resistance and building envelope integrity. Research indicates that the interface between windows and wall assemblies is critical as improper installation or sealing can lead to water intrusion, materials deterioration, and energy loss. Moreover, studies show that fully integrating the windows with the insulation layer can reduce window heat loss by up to 40%, emphasizing the importance of optimizing window placement and sealing during retrofitting to ensure both energy efficiency and structural performance. In this study, we conducted experimental tests to evaluate the water penetration and thermal performance of two window types: an aluminum window with a 2-inch installation fin and a wood window, representing typical mid-20th century designs. Using the Heat, Air, and Humidity (HAM) chamber at Oak Ridge National Laboratory (ORNL), we assessed bulk water penetration and performed COMSOL analysis for thermal flux and examined the effectiveness of different pre-flashing methods, i.e., standard self-adhered flashing tape and high-performance flashing tape with low-expansion foam, to enhance water resistance. The results indicate that applying proper flashing techniques and moisture management strategies can mitigate these risks, improving the overall performance and durability of retrofitted buildings. Additionally, proper sealing during retrofitting is essential, as improper installation can lead to moisture issues that compromise both energy efficiency and structural integrity.

Shen, Zhenglai [ORNL]↗
DOE OSTI2023

Selective Catalytic Behavior Induced by Crystal–Phase Transformation in Well–Defined Bimetallic Pt–Sn Nanocrystals

The Pt-Sn bimetallic system is a much studied and commercially used catalyst for propane dehydrogenation. The traditionally prepared catalyst, however, suffers from inhomogeneity and phase separation of the active Pt–Sn phase. Colloidal chemistry offers a route for the synthesis of Pt–Sn bimetallic nanoparticles (NPs) in a systematic, well-defined, tailored fashion over conventional methods. Here, the successful synthesis of well-defined ≈2 nm Pt, PtSn, and Pt 3 Sn nanocrystals with distinct crystallographic phases is reported; hexagonal close packing (hcp) PtSn and fcc Pt 3 Sn show different activity and stability depending on the hydrogen-rich or poor environment in the feed. Moreover, face centred cubic (fcc) Pt 3 Sn/Al 2 O 3 , which exhibited the highest stability compared to hcp PtSn, shows a unique phase transformation from an fcc phase to an L1 2 -ordered superlattice. Contrary to PtSn, H 2 cofeeding has no effect on the Pt 3 Sn deactivation rate. Finally, the results reveal structural dependency of the probe reaction, propane dehydrogenation, and provide a fundamental understanding of the structure–performance relationship on emerging bimetallic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Understanding Solvation Behavior of the Saturated Electrolytes with Small/Wide-Angle X-ray Scattering and Raman Spectroscopy

Concentrated electrolytes are attracting significant attention because the solvation structures could stabilize the interface, encouraging novel electrolyte development for high-voltage and long-cycle-life batteries. Saturated electrolytes, which have the highest salt concentrations, have been rarely studied because of their shortcomings of high viscosity and low ionic conductivity. Nevertheless, the exciting solvation structure in saturated solution is still worth studying, significantly broadening the comprehensive understanding of the solvation processes. In this work, we investigate the saturated lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) dissolved in seven different organic solvents, including propylene carbonate (PC), tetrahydrofuran (THF), acetonitrile (ACN), dimethylformamide (DMF), 1,2-dimethoxyethane (DME), diethylene glycol dimethyl ether (Diglyme), and tetraethylene glycol dimethyl ether (Tetraglyme). The combined small/wide-angle X-ray scattering and Raman spectroscopy are employed to study the global and local solvation structure. Here, this work demonstrates a method for detecting the structure of liquids, which will facilitate the study of structure–performance relationships and the screening of new electrolytes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Anisotropy of the magnetic and transport properties of EuZn 2 As 2

Several recent studies have shown that the anisotropy in the magnetic structure of EuCd 2 As 2 plays a significant role in stabilizing the Weyl nodes. Therefore, to investigate the relationship between magnetic anisotropy and Weyl physics, we present a comparative study between EuZn 2 As 2 and EuCd 2 As 2 that are isostructural but with different magnetic anisotropy. We performed structural analysis, electronic transport, and magnetization experiments on millimeter-sized single crystals of EuZn 2 As 2 , and compared the results to those of EuCd 2 As 2 . By combining the first principle calculations and neutron diffraction experiment, we identify the magnetic ground state of EuZn 2 As 2 as A-type antiferromagnetic order with a transition temperature (T_N = 19.6 K) twice that of EuCd 2 As 2 . Like EuCd 2 As 2 , the negative magnetoresistance of EuZn 2 As 2 is observed after suppressing the resistivity peak at T_N with increasing fields. However, the anisotropy in both transport and magnetization are much reduced in EuZn 2 As 2 . The difference could be ascribed to the weaker spin-orbit coupling, more localized d orbitals, and a larger contribution from the Eu s orbitals in the zinc compound, as suggested by the electronic band calculations. The same band structure effect could be also responsible for the observation of a smaller nonlinear anomalous Hall effect in EuZn 2 As 2 compared to EuCd 2 As 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Skyrmion‐Excited Spin‐Wave Fractal Networks

Magnetic skyrmions exhibit unique, technologically relevant pseudo-particle behaviors which arise from their topological protection, including well-defined, 3D dynamic modes that occur at microwave frequencies. During dynamic excitation, spin waves are ejected into the interstitial regions between skyrmions, creating the magnetic equivalent of a turbulent sea. However, since the spin waves in these systems have a well-defined length scale, and the skyrmions are on an ordered lattice, ordered structures from spin-wave interference can precipitate from the chaos. This work uses small-angle neutron scattering (SANS) to capture the dynamics in hybrid skyrmions and investigate the spin-wave structure. Performing simultaneous ferromagnetic resonance and SANS, the diffraction pattern shows a large increase in low-angle scattering intensity, which is present only in the resonance condition. This scattering pattern is best fit using a mass fractal model, which suggests the spin waves form a long-range fractal network. The fractal structure is constructed of fundamental units with a size that encodes the spin-wave emissions and are constrained by the skyrmion lattice. Furthermore, these results offer critical insights into the nanoscale dynamics of skyrmions, identify a new dynamic spin-wave fractal structure, and demonstrate SANS as a unique tool to probe high-speed dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Quantification of [MTBD][beti] loading and its effects on Pt/HSC electrode performance in hydrogen fuel cells

High surface area carbon-supported platinum catalysts (Pt/HSC) are widely used in polymer electrolyte membrane fuel cells but often suffer from limited proton and oxygen transport within porous domains. To address these challenges, we integrate the ionic liquid [MTBD][beti] into Pt/HSC catalyst layers using two deposition methods-one-pot and sequential deposition-to tune IL distribution within micropores and mesopores. A combination of ex situ and in operando techniques were employed to elucidate electrode structure-performance relationships across a range of IL loadings. Sequential deposition achieved more efficient pore filling and higher IL retention at lower IL:C ratios, enabling enhanced proton conductivity and protection of active sites. Compared to the IL-free Pt/HSC, IL-modified electrodes demonstrated up to 28% improvement in mass activity and enhanced high-current-density performance under low relative humidity, while maintaining comparable performance under humidified conditions. Electrochemical impedance spectroscopy and CO displacement experiments reveal that improvements are linked to reduced ionic resistance and lower sulfonate adsorption on Pt sites, rather than changes in electrochemical surface area. However, excessive IL loading leads to mass transport losses. These results highlight the importance of selective pore filling and efficient IL distribution in achieving kinetic gains without compromising ionic and gas transport.

08 HYDROGEN↗
DOE OSTI2022

Understanding fluorine-free electrolytes via small-angle X-ray scattering

Fluorine-free electrolytes have attracted great attention because of its low-cost and environmental friendliness. However, so far, little is known about the solution structures of these electrolytes. Here, we compare the solvation phenomenon of sodium tetraphenylborate (NaBPh 4 ) salt dissolved in organic solvents of propylene carbonate (PC), 1,2-dimethoxyethane (DME), acetonitrile (ACN) and tetrahydrofuran (THF). Small-angle X-ray scattering (SAXS) reveals a unique two-peak structural feature in this salt concentrated PC electrolyte, while solutions using other solvents only have one scattering peak. Molecular dynamics (MD) simulations further reveal that there are anion-based clusters in addition to the short-range charge ordering in the concentrated NaBPh4/PC electrolyte. Raman spectroscopy confirms the existence of considerable contact ion pairs (CIPs). Here, this work emphasizes the importance of global and local structural analysis, which will provide valuable clues for understanding the structure performance relationship of electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2022

Self-healing Growth of LaNiO 3 on a Mixed-Terminated Perovskite Surface

Developing atomic-scale synthesis control is a prerequisite for understanding and engineering the exotic physics inherent to transition-metal oxide heterostructures. Thus, far, however, the number of materials systems explored has been extremely limited, particularly with regard to the crystalline substrate, which is routinely SrTiO 3 . Here, we investigate the growth of a rare-earth nickelate-LaNiO 3 -on (LaAlO 3 )(Sr 2 AlTaO 6 ) (LSAT) (001) by oxide molecular beam epitaxy (MBE). Whereas the LSAT substrates are smooth, they do not exhibit the single surface termination usually assumed necessary for control over the interface structure. Performing both nonresonant and resonant anomalous in situ synchrotron surface X-ray scattering during MBE growth, we show that reproducible heterostructures can be achieved regardless of both the mixed surface termination and the layer-by-layer deposition sequence. The rearrangement of the layers occurs dynamically during growth, resulting in the fabrication of high-quality LaNiO 3 /LSAT heterostructures with a sharp and consistent interfacial structure. This is due to the thermodynamics of the deposition window as well as the nature of the chemical species at interfaces-here, the flexible charge state of nickel at the oxide surface. This has important implications regarding the use of a wider variety of substrates for fundamental studies on complex oxide synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

DESI Massive Poststarburst Galaxies at z ~ 1.2 Have Compact Structures and Dense Cores

Poststarburst galaxies (PSBs) are young quiescent galaxies that have recently experienced a rapid decrease in star formation, allowing us to probe the fast-quenching period of galaxy evolution. In this work, we obtained Hubble Space Telescope (HST)/WFC3 F110W imaging to measure the sizes of 171 massive (log(M $\ast$ /M ⊙ ) ~ 11) spectroscopically identified PSBs at 1 < z 1.3 selected from the DESI Survey Validation luminous red galaxy sample. This statistical sample constitutes an order of magnitude increase from the ~20 PSBs with space-based imaging and deep spectroscopy. We perform structural fitting of the target galaxies with pysersic and compare them to quiescent and star-forming galaxies in the 3D-HST survey. We find that these PSBs are more compact than the general population of quiescent galaxies, lying systematically ~0.1 dex below the established size–mass relation. However, their central surface mass densities are similar to those of their quiescent counterparts (log(Σ 1kpc /(M ⊙ kpc -2 ))~10.1). These findings are easily reconciled by later ex situ growth via minor mergers or a slight progenitor bias. These PSBs are round in projection (b/a median ~ 0.8), suggesting that they are primarily spheroids, not disks, in 3D. We find no correlation between the time since quenching and light-weighted PSB sizes or central densities. This disfavors apparent structural growth due to the fading of centralized starbursts in this galaxy population. Instead, we posit that the fast quenching of massive galaxies at this epoch occurs preferentially in galaxies with preexisting compact structures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Toward accurate prediction of partial-penetration laser weld performance informed by three-dimensional characterization – Part II: μCT based finite element simulations

The mechanical behavior of partial-penetration laser welds exhibits significant variability in engineering quantities such as strength and apparent ductility. Understanding the root cause of this variability is important when using such welds in engineering designs. In Part II of this work, we develop finite element simulations with geometry derived from micro-computed tomography (μCT) scans of partial-penetration 304L stainless steel laser welds that were analyzed in Part I. We use these models to study the effects of the welds’ small-scale geometry, including porosity and weld depth variability, on the structural performance metrics of weld ductility and strength under quasi-static tensile loading. We show that this small-scale geometry is the primary cause of the observed variability for these mechanical response quantities. Additionally, we explore the sensitivity of model results to the conversion of the μCT data to discretized model geometry using different segmentation algorithms, and to the effect of small-scale geometry simplifications for pore shape and weld root texture. The modeling approach outlined and results of this work may be applicable to other material systems with small-scale geometric features and defects, such as additively manufactured materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-Temperature Active Magnetic Bearing Development for Supercritical CO 2 Machinery Applications

Hermetic machinery utilizing gas bearings for MW-scale supercritical CO 2 (sCO 2 ) machinery applications can have significantly lower power loss and enable improved cycle efficiency compared to conventional machinery with oil-lubricated bearings. Active magnetic bearings (AMBs) are another option anticipated to have similar power loss and load capacity to gas bearings as well as offering larger mechanical tolerances, the ability to tune properties, and high reliability due to lack of mechanical wear. AMBs also have proven commercial experience at MW-scale, though environments for high-temperature sCO 2 power cycle machinery conditions are novel. Besides the potential impact of AMBs for sCO 2 turbomachinery, the technology also offers promising benefits for steam and gas turbines for power generation, compressors and expanders for industrial heat and power, and in other oil and gas and space applications. The goals of this project were to conceptual design an AMB and perform material testing. Conceptual designs for radial and thrust AMBs were produced based on a hermetically-sealed sCO 2 machinery waste-heat recovery (WHR) application for sizing and loads, and choosing a target design temperature of 540°C useful for high-temperature sCO 2 turbines for concentrating solar power (CSP) applications. Conceptual designs were initially developed for multiple radial and thrust AMBs with spreadsheet-based calculations before selecting one of each to develop further using higher-fidelity design methods for magnetic and structural performance. It was found that the radial AMB at 540°C was feasible, but the thrust AMB needed to be limited to 315°C for high-speed operation. The decision for a reduced-temperature thrust AMB was the result of several significant conclusions: 1) Hiperco 50A, originally chosen for good magnetic performance at high temperature, had insufficient strength for high-speed operation, so it was replaced with 17-4 PH. 2) The reduced magnetic performance from 17-4 PH yielded a larger bearing size, reducing the strength margin. 3) This ultimately led to a creative design implementing a more-compact E-core topology, compared to the original (conventional) C-core, and an integral shaft-disk with Hirth joint connection. These conceptual designs are unique for the size and temperature in CO 2 , relevant for MW-scale CSP applications. Long term, high temperature test data was generated for several materials, filling a void in the current body of literature. Corrosion and magnetic performance measurements were produced for PM materials (Alnico 5-7C, Alnico 9C, and SmCo) with and without nickel-coating for environments of high-temperature CO 2 up to 550°C at atmospheric pressure and 450°C at 103 bar for up to 6,000 hours. Corrosion measurements were also produced for Hiperco 50, a SM material relevant for AMB laminations, with and without C5 coating. Comparisons were also made for 450°C and 550°C, atmospheric pressure air exposures up to 5,000 hours. Results generally show that coatings can be effective at improving oxidation resistance of the bare materials, and Alnicos generally outperformed SmCo after high-temperature exposure. In addition to technical feasibility demonstrated by the design, economic feasibility was demonstrated by updating the TEA from the reference machine, re-evaluating it with CAPEX and OPEX to reflect estimated changes from process-lubricated bearings to AMBs. AMBs were shown to be comparable in performance to process-lubricated bearings, still showing a notable improvement over conventional machinery architecture with oil-lubricated bearings.

42 ENGINEERING↗
DOE OSTI2020

Biaxial steel plated concrete constitutive models for composite structures: Implementation and validation

The Steel-plated Concrete (SC) technique is an alternative construction technique with faster onsite construction speed, reduced construction time, and increased structural performance. Aiming to predict the force transfer mechanism of SC elements, an innovative constitutive model package is proposed by implementing experimental-based biaxial steel plate concrete models into the nonlinear finite element (FE) model “Membrane Model of SC (MM-CS).” First, the formulation and implementation of the MM-SC is illustrated in detail, including the equilibrium and compatibility equations and the implementation of constitutive models. Next, various experimental data of SC members are selected and simulated using the proposed MM-SC model. In this research, two types of structures, SC panels and framed SC shear walls, and three types of loading conditions, including uniaxial compression, pure shear, and combined axial-flexural-shear tests, are analyzed respectively. Good agreements were obtained between the reported results and the FE simulation results in terms of yield capacity and ultimate capacity, proving the reliability of the implemented analytical constitutive material models and the biaxial membrane model formulations.

42 ENGINEERING↗
DOE OSTI2025

Scalable mechanochemical synthesis of high-quality Prussian blue analogues for high-energy and durable potassium-ion batteries

Prussian blue analogues (PBAs) are recognized as promising cathode materials for potassium-ion batteries (PIBs), particularly the low-cost and high-energy K 2 Mn[Fe(CN) 6 ](KMnF). However, conventional solution-based synthesis inevitably introduces [Fe(CN) 6 ] 4− defects and lattice water while suffering low synthesis efficiency, unfavorable to the improvement of electrochemical performance and scalability. Here, in this work, we report a simple solvent-free mechanochemical strategy for the synthesis of a wide variety of K 2 M[Fe(CN) 6 ] (M = Mn, Mg, Ca, etc.) with negligible defects and water, and it is unprecedented to achieve kilogram-level products of high-quality KMnF within just 10 minutes. The as-prepared KMnF delivers a high energy density of 590 Wh kg −1 at 0.2 C and exhibits an astonishing stability over 10 000 cycles and rate ability up to 50 C in a potassium metal half-cell. Encouragingly, a high-areal-capacity pouch cell with 2.2 mAh cm −2 (16.5 mg cm −2 ) exhibits a capacity retention of 80.7% after 500 cycles. Furthermore, systematic in situ characterization reveals underlying mechanism insights into structure–performance relationships. Specifically, the fully coordinated Mn–N 6 octahedral configuration effectively suppresses Mn 3+ Jahn–Teller distortion, enabling reversible phase transitions under both high-voltage and long-term cycling conditions. In addition, minimal defects provide sufficient redox centers, while the continuous three-dimensional framework facilitates rapid K + diffusion kinetics. This work provides a new opportunity for the ultrafast, universal and scalable synthesis of high-quality PBAs, facilitating the practical application of PIBs while enabling precise structural and compositional design of novel PBAs.

Mechanochemical method↗
DOE OSTI2020

Structure Activity Relationship Approach toward the Improved Separation of Rare-Earth Elements Using Diglycolamides

The separation of adjacent lanthanides continues to be a challenge worldwide because of the similar physical and chemical properties of these elements and a necessity to advance the use of clean-energy applications. In this paper, a systematic structure–performance relationship approach toward understanding the effect of N-alkyl group characteristics in diglycolamides (DGAs) on the separation of lanthanides(III) from a hydrochloric acid medium is presented. In addition to the three most extensively studied DGA complexants [N,N,N',N'-tetra(n-octyl)diglycolamide, TODGA; N,N,N',N'-tetra(2-ethylhexyl)diglycolamide, TEHDGA; N,N'-dimethyl-N,N'-di(n-octyl)diglycolamide, DMDODGA], 12 new extracting agents with varying substitution patterns were designed to study the interplay of steric and electronic effects that control rare-earth element extraction. Subtle changes in the structure around diglycolamide carbonyl oxygen atoms result in dramatic shifts in the lanthanide extraction strength and selectivity. The effects of the chain length and branching position of N-alkyl substituents in DGAs are elaborated on with the use of experimental, computational, and solution-structure characterization techniques.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Low-temperature liquid-phase formation of environmentally stable copper halide nanocrystal superlattices and their application to anticounterfeiting patterns

Nanocrystal superlattices have the potential to create a new class of semiconductor materials by combining the photophysical properties of individual nanocrystals with bulk-like structure performance. However, the principles underlying the direct formation of superlattices in liquid phase have not been thoroughly investigated, particularly, those consisting of exciton self-trapping metal halides. Here, in this work, we explore the formation of Cs 3 Cu 2 Br 5 nanocrystal superlattices via liquid-phase crystallization of growing nanocrystals over a reaction period of only a few seconds. Importantly, the reaction temperature and the precursor concentration were found to be key parameters governing the concomitant nanocrystal growth and superlattice formation. The resulting Cs 3 Cu 2 Br 5 superlattices had a well-defined face-centered cubic structure and emitted a single-band bright blue emission when exposed to 280 nm light. Owing to their advantages, such as low toxicity, reabsorption-free, narrow absorption, strong emission, and high environmental stability, the Cs 3 Cu 2 Br 5 superlattices were applicable to anti-counterfeiting applications. Our findings shed light on the liquid-phase assembly of nanocrystals into superlattices and highlight the potential applications of the superlattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗