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At least 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

BRE‐X Emissions Database for End‐of‐Life Scenarios of Selective Building Construction Materials to Enable Circular Economy in Construction

In the United States, construction and demolition debris predominately end up in landfills with minimal end‐of‐life Re‐X (recover, recycle, reuse, etc.) scenarios, resulting in large environmental impacts and lost opportunities for material recovery. Except for concrete and metals, which seem to have a few well‐defined end‐of‐life pathways, there seems to be a lack of well‐documented end‐of‐life scenarios for other construction materials, let alone their emissions data. Hence, there is a need for documented end‐of‐life Re‐X scenarios and end‐of‐life data of more building materials to motivate widespread use of Re‐X strategies in building design. This paper outlines the efforts of the National Renewable Energy Laboratory, Carbon Leadership Forum, Building Transparency, and Skidmore, Owings & Merrill to (a) create an open‐access BRE‐X (Building Re‐X) end‐of‐life emissions database consisting of greenhouse gas emissions data associated with various end‐of‐life scenarios for a select list of high‐impact building construction materials, and (b) integrate the BRE‐X end‐of‐life emissions database with CAD/BIM/LCA tools for evaluating various end‐of‐life scenarios. The paper also presents a few existing life cycle inventory databases that contain sparse amounts of end‐of‐life data for a few construction materials and their limitations in terms of scaling and data consolidation. Finally, a sample of how the collected data can be ingested into whole‐building LCA tools using open data formats and a public access link to the BRE‐X end‐of‐life emissions database is also included.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Manufacturing Processes for Permanent Magnets: Part I—Sintering and Casting

Abstract Permanent magnets (PMs) produce magnetic fields and maintain the field even in the presence of an opposing magnetic field. Electrical machines using permanent magnets are more efficient than those without. Currently, all known strong magnets contain rare earth (RE) elements, and they are core components of a wide range of applications including electric vehicles and wind turbines. RE elements such as Nd and Dy have become critical materials due to the growing demand and constrained supply. Improving the manufacturing process is effective in mitigating the RE criticality issue by reducing waste and improving parts consistency. In this article, the state of the industry for PM is reviewed in detail considering both the technical and economic drivers. The importance of RE elements is discussed along with their economic importance to green energy. The conventional sintering and casting manufacturing processes for commercial magnets, including Nd-Fe-B, Sm-Co, Alnico, and ferrite, are described in detail.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Synthesis of rhenium coatings on 316 stainless steel and their electrochemical behavior towards water oxidation in saline environments

The production of electrolytic hydrogen or Green Hydrogen has attracted the attention of scientists as a potential enabler of sustainable energy production. The cleavage of the water molecule requires high energy, in order to produce hydrogen and oxygen through their corresponding half reactions, the hydrogen evolution and oxygen evolution reactions. Further, this latter reaction has been studied in more detail, since its slow kinetics make the water electrolysis less efficient, and, for instance, delay the formation of hydrogen in the counter compartment of the electrolytic cell. In this work, a study of the oxygen evolution reaction is presented. For this, a series of rhenium catalysts deposited onto stainless steel 316 are studied with the aim of analyzing the effect of the pure metal (Re) and the metal with heteroatoms (Re-C, Re-B, and Re-O). As one of the problems worldwide is the scarcity of freshwater, the study focuses on the performance of this series of catalysts in highly saline environments, representative of seawater. The synthesis and electrochemical performance is shown, giving high expectations that these electrocatalysts could be potential electrocatalysts in marine environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Redox-active dinuclear oxorhenium(V) pyrazolate complexes

Four new structurally similar dinuclear oxorhenium(V) complexes, [{Re(O)X(PPh 3 )} 2 (μ-O)(μ-4-x'-pz) 2 ], where pz = pyrazolate anion, X = X' = Cl (1) and Br (4), X = Cl, X' = Br (2), and X = Br, X' = Cl (3), have been synthesized and characterized. Little variation in spectroscopic features – 1 H NMR, IR, UV–Vis – exists among the four complexes. All complexes possess a bent Re-O-Re core as well as distorted octahedral coordination geometry around the rhenium centers. Finally, a reversible one-electron electrochemical process is observed at approximately 0.84 V vs. Fc + /Fc in all four complexes; however, changing the terminal halide from chloride to bromide slightly destabilizes the oxidized Re(VI) center.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Empirical characterization of vertical-tube inlets in hot-water storage tanks

Hot-water storage in residential and commercial tanks is of growing interest for peak-shifting the electrical demand associated with hot-water loads. How the water enters the tank can significantly affect the extraction efficiency of the storage. Vertical-tube inlets (VTIs) direct cold water into the tank. The VTI design influences whether large-scale mixing occurs, which can reduce the delivery capacity of the hot-water storage. In this work, the mixing at the VTI discharge was characterized by the eddy diffusivity factor (EDF) in an allometric curve fit to the ratio Re:Ri using inlet superficial velocities. The full experimental campaign tested VTI's with Re’s between 170 and 22,300 and Ri's between 0 and 376. Animated visualization of the experimentally measured data is provided, showing tank temperature evolution during inlet flows. The most predictive correlations for EDF are for VTI Re in the transition zone (i.e. ~2300 < Re < ~10,000) and at a Ri corresponding to a stably stratified tank (i.e. Ri > 5). For vertical-tubes that distribute cold water below the thermocline, increasing the EDF will decrease the stratification in a hot-water tank as EDF quantifies inlet mixing. Overall, the new correlations for VTIs can be used to design and model thermally-stratified storage tanks.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Formation of multicomponent alloy particles in doped ceria under I 2+ ion irradiation and thermal annealing

Multicomponent alloys resembling the e-phase particles in nuclear fuel have the potential to immobilize 99 Tc in a stable waste form. Formation of such multicomponent alloys under extreme conditions is studied in a non-activated model system: CeO 2 doped with 2 wt% Mo, 1.5 wt% Ru, 0.75 wt% Pd, 0.5 wt% Re and 0.25 wt% Rh. The doped CeO 2 films were irradiated with I 2+ ions (610°C, 10 16 and 5×10 16 I 2+ /cm 2 ). For selected samples post-irradiation heat treatment was conducted (900°C, 1100°C). Analytical TEM revealed the formation of 5-20 nm precipitates containing Pd, Mo, and Re sometimes associated with cavities. Iodine was found to segregate to grain boundaries and cracks. After heat treatment at 1100°C, the CeO 2 matrix had recrystallized. Precipitates containing Pd, Mo, Re, and Ru were observed near the interface with the polycrystalline YSZ substrate. It follows that Pd is the most mobile element, followed by Mo and Re. Finally, while irradiation promotes precipitation, high-temperature effects are more significant.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of sucrose on the oxidation-reduction conditions and retention of rhenium during vitrification of low-activity waste

Technetium speciation and solubility during nuclear waste vitrification are affected by oxygen partial pressure in the melt. Thus, reducing agents such as sucrose, which are routinely added to nuclear waste feeds to repress foaming, can significantly affect the volatilization of Tc and increase its retention in glass. Using Re as a surrogate for Tc, we measured the effect of sucrose addition to two low-activity waste melter feeds on the Re retention, oxygen partial pressure, and iron redox as functions of temperature. As expected, Re retention in glass increased as the sucrose content increased. Furthermore, this is attributed to sucrose reaction with nitrates and nitrites in the feed. Destruction of nitrates and nitrites reduces the salt phase fraction and thus likely promotes Re diffusion into the glass-forming melt. In agreement with available literature, we discuss that a modest increase in the sucrose content (compared to current practice) can significantly improve the Tc retention without reducing Fe 2+ to metal.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Reticular chemistry for the rational design of mechanically robust mesoporous merged-net metal-organic frameworks

Access to metal-organic frameworks (MOFs) with enhanced mechanical stability is key to their successful deployment in practical applications. However, the high porosity of the material often affects mechanical stability. In this article, to achieve highly porous MOFs with enhanced mechanical stability, we explored the merged-net approach where two relatively fragile frameworks were merged into a robust MOF structure. We demonstrate the effectiveness of this approach by computationally evaluating mechanical properties of sph-MOFs with varying lengths of linkers. Prominently, we pinpoint the significance of triangular rigidity on the robustness of large-pore MOFs and, subsequently, designed and synthesized a rare earth (RE)-based RE-sph-MOF-5 by the reticulation of hexanuclear RE clusters, tritopic linkers, and unprecedentedly large planar hexatopic linkers containing 19 phenyl rings. The mechanical properties of sph-MOFs were characterized and quantified using amplitude-frequency modulation (AM-FM) bimodal atomic force microscopy (AFM) analyses. Markedly, the mesoporous RE-sph-MOF-5 expresses high mechanical stability despite its large mesoporous cavities.

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

Characterization of lift force and torque in prolate ellipsoid suspensions

The paper derives correlations for lift force and fluid torques acting on stationary prolate ellipsoid suspensions of aspect ratio (AR) 2.5, 5, and 10 subjected to uniform flow. Here, Particle Resolved Simulations (PRS) are conducted on a suspension of infinite extent in two directions for Reynolds number 10≤Re≤200 and solid fractions (φ) between 0.1≤φ≤0.3.The suspension-mean lift-to-drag ratio varies between 7% to 14% at Re=10 which increases to 14%~22% at Re=200. The torque-induced tip rotational acceleration can reach 38%~85% of drag-induced translational acceleration at Re=200. Single particle lift force and torque correlations of (Fröhlich et al., 2020) are modified and adapted to predict current angular-mean lift and torque data. The resulting lift correlation captures the PRS data within an average deviation below 7%. Torque exhibits a somewhat more complex dependency at AR=10 than the assumed sinθ ∙ cosθ variation but nevertheless the correlations predict angular-mean values with mean relative deviations of 16.6% at AR=10.

42 ENGINEERING↗
DOE OSTI2022

Dynamics and bifurcations of laminar annular swirling and non-swirling jets

This paper presents bifurcation analyses characterising the nonlinear dynamics of fully developed laminar annular jets with respect to the centrebody diameter ${ {d}}$ , Reynolds number ${ {Re}}$ , and swirl ratio ${ {S}}$ . Similar flows appear in numerous applications and feature a vibrant range of topological and dynamical characteristics associated with phenomena including shear layer separation and vortex breakdown. Our results begin by describing the non-monotonic evolution of the axisymmetric jet's steady topology under varying ${ {S}}$ . In accord with earlier reports, the jet progresses through a sequence of wake, breakdown and wall jet regimes in a qualitatively similar manner across a wide span of ${ {d}}$ and ${ {Re}}$ values. In the wake regime, the non-swirling jet bifurcates to a plane-symmetric, but not axisymmetric, steady flow pattern beyond a ${ {d}}$ -dependent critical ${ {Re}}$ value. With further increase in ${ {Re}}$ , the steady non-swirling jet destabilises subsequently via multiple distinct Hopf bifurcations. Introducing ${ {S}}>0$ to the jet also induces unsteadiness by twisting the singly azimuthally periodic ( $|m|=1$ ) asymmetric wake structure and causing it to precess periodically in time about the central axis. Intermediate swirl stabilises this unsteady dynamics and restores the jet's axisymmetry. This stabilising effect is then reversed in the breakdown regime at higher ${ {S}}$ , where a variety of different $|m|=1$ and $|m|=2$ instabilities bifurcate from the steady flow as ${ {S}}$ is increased. Several instances of hysteresis and subcritical behaviour are reported and discussed, including one that manifests precessing vortex core oscillations.

Douglas, Christopher M. (ORCID:0000000259683315)↗
DOE OSTI2020

MHD stability and disruptions in the SPARC tokamak

SPARC is being designed to operate with a normalized beta of $β_N$ = 1.0, a normalized density of $n_G$ = 0.37 and a safety factor of $q_{95}$ ≈ 3.4, providing a comfortable margin to their respective disruption limits. Further, a low beta poloidal $β_p$ = 0.19 at the safety factor $\textit{q}$ = 2 surface reduces the drive for neoclassical tearing modes, which together with a frozen-in classically stable current profile might allow access to a robustly tearing-free operating space. Although the inherent stability is expected to reduce the frequency of disruptions, the disruption loading is comparable to and in some cases higher than that of ITER. The machine is being designed to withstand the predicted unmitigated axisymmetric halo current forces up to 50 MN and similarly large loads from eddy currents forced to flow poloidally in the vacuum vessel. Runaway electron (RE) simulations using GO+CODE show high flattop-to-RE current conversions in the absence of seed losses, although NIMROD modelling predicts losses of ~80 %; self-consistent modelling is ongoing. A passive RE mitigation coil designed to drive stochastic RE losses is being considered and COMSOL modelling predicts peak normalized fields at the plasma of order 10 –2 that rises linearly with a change in the plasma current. Massive material injection is planned to reduce the disruption loading. A data-driven approach to predict an oncoming disruption and trigger mitigation is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Spectroscopic Insight on Neodymium Solvation in Lithium Borohydride-Supported Electrolyte

Borohydride-based electrolytes have recently emerged as promising media for the electrodeposition of electropositive metals, including rare earth (RE) elements. While the presence of supporting alkali metal cations and RE counteranions provides essential electrochemical conductivity for achieving fast metal electrodeposition, interactions between the host ligand and solvated neodymium (Nd) complexes remain unclear. This study provides insights into the coordination structure of a concentrated and directly solvated Nd salt in a lithium borohydride-supported electrolyte. Our spectroscopic results indicate that the RE coordination environment is significantly influenced by the solvation mechanism, which can vary between metathesis and complexation pathways, primarily dictated by stoichiometric factors. Under dilute conditions, nearly complete metathesis of anions leads to a high coordination number for the host ligand (borohydride), consistent with the previously reported solvated Nd speciation in chlorine-free electrolytes. In contrast, concentrated dissolution of the Nd salt in the supported electrolyte is dominated by a complexation pathway featuring a Li-ion-paired complex with a low coordination number of the host ligand. Density functional theory (DFT) calculations indicated that the observed blue shift in the borohydride vibration was the result of an increase in electron density drawn into the terminal B–H interbond region from the hydride as the coordination changed from Li to Nd. In conjunction with DFT results, vibrational analyses allowed correlation of the experimental shifts associated with changes in Nd ligation and coordination spheres, further consolidating the prevalence of highly chloride-coordinated species under concentrated conditions. In conclusion, the outcomes of this work illuminate the distinctive and heterogeneous coordination structures that the electroactive RE species can adopt at high concentrations in lithium borohydride-supported electrolytes, as a key step to comprehend the reported metal electrodeposition performance in these media.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Kinetically Controlled Linker Binding in Rare Earth-2,5-Dihydroxyterepthalic Acid Metal–Organic Frameworks and Its Predicted Effects on Acid Gas Adsorption

In the pursuit of highly stable and selective metal–organic frameworks (MOFs) for the adsorption of caustic acid gas species, an entire series of rare earth MOFs have been explored. Each of the MOFs in this series (RE-DOBDC; RE = La, Ce, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, and Lu; DOBDC = 2,5-dihydroxyterepthalic acid) was synthesized in the tetragonal space group I4/m. Crystallized MOF samples, specifically Eu-DOBDC, were seen to have a combination of monodentate and bidentate binding when synthesized under typical reaction conditions, resulting in a contortion of the structure. However, extended crystallization times determined that this binding is kinetically controlled and that the monodentate binding option was crystallographically eliminated by extended reaction times at higher temperatures. Furthermore, this series allows for the direct study of the effect of the metal center on the structure of the of the MOF; herein, the lanthanide metal ionic radii contraction across the periodic table results in a reduction of the MOF pore size and lattice parameters. Scanning electron microscopy–energy-dispersive spectroscopy was used to investigate the stages of crystal growth for these RE-DOBDC MOFs. All MOFs, except Er-DOBDC had a minimum of two stages of growth. These analogues were demonstrated by analysis of neutron diffraction (PND) to exhibit a cooperative rotational distortion of the secondary building unit, resulting in two crystallographically distinct linker sublattices. Computational modeling efforts were used to show distinct differences on acid gas (NO 2 and SO 2 ) binding energies for RE-DOBDC MOFs when comparing the monodentate/bidentate combined linker with the bidentate-only linker crystal structures.

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

Adapting UFF4MOF for Heterometallic Rare-Earth Metal–Organic Frameworks

Heterometallic metal–organic frameworks based on rare-earth metals (RE-MOFs) have potential in a number of applications where energy transfer between nearby metal atoms is required. This observation implies that it is important to understand the level of local mixing that is achieved between metals of different types during synthesis of RE-MOFs. Density functional theory calculations can give quantitative information on the relative energy of different configurations of RE-MOFs, but these calculations cannot be applied to the full range of medium- and long-range orderings that are possible in heterometallic materials. This limitation can be overcome using force field (FF)-based calculations if appropriate FFs are available. In this work, we show that an existing generic FF for MOFs, UFF4MOF, does not accurately predict energies of mixing in heterometallic Nd/Yb MOFs and introduce a modified FF to address this shortcoming. The resulting FF is used to explore metal orderings in large simulation volumes for a Nd/Yb MOF, illustrating the complexities that can arise in the structure of heterometallic RE-MOFs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Reverse Polarizability of Rare Earth Ions (La 3+ , Gd 3+ , Lu 3+ , Y 3+ ) in Tellurite Glasses and Glass Ceramics for Optical Limiting

All-optical modulation using inherent third-order optical nonlinearity of a medium has garnered considerable interest in photonics and optoelectronics. Herein, nonlinear optical (NLO) properties of tellurite glasses and glass ceramics (GCs) containing four different rare earths (RE = La, Gd, Lu, and Y) have been deliberated in near-infrared regions under an ultrafast regime. The La-based glass exhibits ~10 times higher nonlinear refraction (n 2 ) and absorption (α 2 ) than reported NLO materials. The NLO susceptibility [χ (3) ] trend in the studied glasses is La > Gd > Lu > Y, matching with RE 3+ polarizability. Furthermore, Ln 2 Te 6 O 15 nanocrystallite-embedded transparent GCs exhibit a larger NLO coefficient due to the enhanced local field from oxygen vacancies in crystallites. Interestingly, the trend of χ (3) in GCs follows the sequence of Y > Lu > Gd > La, precisely opposite to the glasses. This observation challenges the general polarizability approach of RE 3+ ions, emphasizing that quadratic hyperpolarizability of RE 3+ is pivotal for NLO properties of GCs. Among the studied matrices, Y-containing GCs showed the lowest optical limiting (OL) threshold (5.4 mJ/cm 2 at 800 nm), much lower than those of the reported NLO materials, suggesting its potential as a femtosecond NIR-laser safety material. A combination of large α 2 and n 2 from the studied matrices indicates their advantage for harmonic generation, potentially aiding in the design of ultrafast signal processing devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mediating Photochemical Reaction Rates at Lewis Acidic Rare Earths by Selective Energy Loss to 4f-Electron States

Manifesting chemical differences in individual rare earth (RE) element complexes is challenging due to the similar sizes of the tripositive cations and the corelike 4f shell. In this work, we disclose a new strategy for differentiating between similarly sized Dy 3+ and Y 3+ ions through a tailored photochemical reaction of their isostructural complexes in which the f-electron states of Dy 3+ act as an energy sink. Complexes RE(hfac) 3 (NMMO) 2 (RE = Dy (2-Dy) and Y (2-Y), hfac = hexafluoroacetylacetonate, and NMMO = N-methylmorpholine-N-oxide) showed variable rates of oxygen atom transfer (OAT) to triphenylphosphine under ultraviolet (UV) irradiation, as monitored by 1 H and 19 F NMR spectroscopies. Ultrafast transient absorption spectroscopy (TAS) identified the excited state(s) responsible for the photochemical OAT reaction or lack thereof. Competing sensitization pathways leading to excited-state deactivation in 2-Dy through energy transfer to the 4f electron manifold ultimately slows the OAT reaction at this metal cation. The measured rate differences between the open-shell Dy 3+ and closed-shell Y 3+ complexes demonstrate that using established principles of 4f ion sensitization may deliver new, selective modalities for differentiating the RE elements that do not depend on cation size.

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

Increased Crystal Field Drives Intermediate Coupling and Minimizes Decoherence in Tetravalent Praseodymium Qubits

Crystal field (CF) control of rare-earth (RE) ions has been employed to minimize decoherence in qubits and to enhance the effective barrier of single-molecule magnets. The CF approach has been focused on the effects of symmetry on dynamic magnetic properties. Herein, the magnitude of the CF is increased via control of the RE oxidation state. The enhanced 4f metal-ligand covalency in Pr 4+ gives rise to CF energy scales that compete with the spin-orbit coupling of Pr 4+ and thereby shifts the paradigm from the ionic ζ SOC >> V CF limit, used to describe trivalent RE-ion, to an intermediate coupling (IC) regime. We examine Pr 4+ -doped perovskite oxide lattices (BaSnO 3 and BaZrO 3 ). These systems are defined by IC which quenches orbital angular momentum. Therefore, the single-ion spin-orbit coupled states in Pr 4+ can be chemically tuned. We demonstrate a relatively large hyperfine interaction of A iso = 1800 MHz for Pr 4+ , coherent manipulation of the spin with Q M = 2Ω R $T$ m reaching up to ~400 for 0.1Pr:BSO at $T$ = 5 K, and significant improvement of the temperature at which $T$ m is limited by $T$ 1 ($T$* = 60 K) compared to other RE ion qubits.

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

Control over Charge Separation by Imine Structural Isomerization in Covalent Organic Frameworks with Implications on CO 2 Photoreduction

Two-dimensional covalent organic frameworks (COFs) are an emerging class of photocatalytic materials for solar energy conversion. In this work, we report a pair of structurally isomeric COFs with reversed imine bond directions, which leads to drastic differences in their physical properties, photophysical behaviors, and photocatalytic CO 2 reduction performance after incorporating a Re(bpy)(CO) 3 Cl molecular catalyst through bipyridyl units on the COF backbone (Re-COF). Using the combination of ultrafast spectroscopy and theory, we attributed these differences to the polarized nature of the imine bond that imparts a preferential direction to intramolecular charge transfer (ICT) upon photoexcitation, where the bipyridyl unit acts as an electron acceptor in the forward imine case (f-COF) and as an electron donor in the reverse imine case (r-COF). These interactions ultimately lead the Re-f-COF isomer to function as an efficient CO 2 reduction photocatalyst, while the Re-r-COF isomer shows minimal photocatalytic activity. Furthermore, these findings not only reveal the essential role linker chemistry plays in COF photophysical and photocatalytic properties but also offer a unique opportunity to design photosensitizers that can selectively direct charges.

14 SOLAR ENERGY↗