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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Characterization of UV optical components for photon detector calibration in liquid argon TPCs

Large liquid argon time projection chambers (LArTPCs)require stable and well-characterized delivery of ultraviolet (UV)light for in situ calibration of photosensors at cryogenictemperatures. This article reports bench-top and cryogenicmeasurements of the optical components used in a UV lightcalibration system, including multi-mode fused-silica fibers,SMA-to-SMA connectors, optical fiber feedthroughs, andlight-diffuser assemblies. Light loss in several fiber types and SMAconnectors was measured across wavelengths from275–970 mm. In addition,light-loss measurements of the tested fibers after severalliquid-nitrogen thermal cycles showed no statistically significantdegradation relative to baseline measurements, and high-rate pulsedexposure (30–90 million pulses from a275 nm LED) likewise showed nomeasurable aging in jacketed fibers. A compact, palm-sized,3D-printed PEEK diffuser housing with stacked UV-grade fused-silicadiffusers yields Lambertian emission and the most uniform angulardistribution. Optical components exhibiting improved UV transmissionwere deployed successfully in multiple DUNE small- and large-scaleprototypes, demonstrating reliable operation of UV light calibrationsystem. These findings inform component selection and calibrationprocedures for achieving reliable, uniform UV light delivery inlarge-scale cryogenic detectors such as DUNE.

Behera, B. [South Dakota Sch. Mines Tech.] (ORCID:↗
DOE OSTI2025

Mg and native defects in cubic silicon carbide from first principles

The diffusion of Mg defects in 3C-SiC is studied using the density functional theory. Mg has the highest burn-in rate as a transmutant in 3C-SiC when it is placed in high-energy neutron irradiation environment of a fusion reactor. The presence and evolution of transmutant defects impact thermal and mechanical properties of this important structural material. This study is focused on understanding the structure, stability, and evolution of Mg defects and the interaction of Mg with native defects in 3C-SiC. Our calculations of diffusion coefficients for different Mg defects suggest that Mg is likely to diffuse faster in pristine 3C-SiC than in the damaged one, in agreement with earlier experimental observations.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dynamics of the O ( 4 ) critical point in QCD: Critical pions and diffusion in model G

We present a detailed study of the finite momentum dynamics of the O ( 4 ) critical point of QCD, which lies in the dynamic universality class of “model G.” The critical scaling of the model is analyzed in multiple dynamical channels. For instance, the finite momentum analysis allows us to precisely extract the pion dispersion curve below the critical point. The pion velocity is in striking agreement with the predictions relation and static universality. The pion damping rate and velocity are both consistent with the dynamical critical exponent ζ = 3 / 2 of model G. Similarly, although the critical amplitude for the diffusion coefficient of the conserved O ( 4 ) charges is small, it is clearly visible both in the restored phase and with finite explicit symmetry breaking, and its dynamical scaling is again consistent with ζ = 3 / 2 . We determine a new set of universal dynamical critical amplitude ratios relating the diffusion coefficient to a suitably defined order parameter relaxation time. We also show that in a finite volume simulation, the chiral condensate diffuses on the coset manifold in a manner consistent with dynamical scaling, and with a diffusion coefficient that is determined by the transport coefficients of hydrodynamic pions. Finally, the amplitude ratios (together with other nonuniversal amplitudes also reported here) compile all relevant information for further studies of model G both in and out of equilibrium. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Dynamic and static corrosion of chromium-alumina refractory in simulated nuclear waste glass

Monofrax® K-3, a chromium–alumina refractory, is widely used in nuclear waste glass melters due to its high durability. However, aggressive vitrification conditions still lead to corrosion that limits melter lifespan. Here, this study investigates two key corrosion modes, subsurface and melt-line corrosion, under static and dynamic conditions, using a custom setup enabling precise control of melt velocity and temperature. Experimental results, interpreted using diffusion-limited dissolution models, show that (i) subsurface corrosion increases by approximately 10% per mm/s increase in melt velocity, while melt-line corrosion remains virtually unaffected, (ii) corrosion rate dependence on temperature is inversely proportional to melt viscosity, and (iii) glass composition affects both corrosion modes similarly, based on Cr 2 O 3 , Al 2 O 3 , and alkali contents. The experimental data also allowed the determination of diffusion coefficients of major dissolving species, which were found to be consistent between the melt-line and subsurface corrosion models, indicating their suitability for future CFD studies.

12 - MGMT OF RADIOACTIVE AND NON-RADIOACTIVE WASTE↗
DOE OSTI2023

Irradiation Effects on Stability of δ-UZr2 phase in U-50 wt% Zr Alloy

U-50wt%Zr is a candidate metallic nuclear fuel with potential application in light water reactors due to its excellent thermal properties and high radiation tolerance. The Zr-rich UZr fuels possess greater swelling resistance and fission gas release characteristics compared with U-rich UZr fuels. In this current study, the δ-phase U-50wt%Zr is proton irradiated at room temperature to 1 displacement per atom (dpa) to provide insights on phase stability under irradiation conditions. High resolution characterization of Transmission Electron Microscopy (TEM) and Atom Probe Tomography (APT) characterization techniques are used to elucidate microstructural changes due to irradiation. TEM and APT results show highly oriented bcc β-Zr-rich platelet precipitates nucleating adjacent to α-U phases inside the UZr 2 matrix. Formation of this platelet morphology is characteristic of Widmänstatten structure which can be attributed to a variety of factors such as differences in thermal expansion coefficient between the phases, grain size, alloy composition, and cooling rate. The phases present are distinctly different than those observed through in situ annealing, but irradiation accelerates diffusion and phase separation kinetics. These microstructural changes in U-50wt%Zr are different from those achieved by pure thermodynamic or high temperature heavy ion irradiation experiments. Finally, our work, together with previous ones, highlight the necessity to study the U-Zr phase diagram under non-equilibrium thermodynamics conditions to support this material's deployment as a viable nuclear fuel form.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Understanding the transport and break up of reactive ejecta

This manuscript investigates reactive- versus hydrodynamic-breakup processes of ejecta. For this paper, the reactive metal is cerium (Ce) and the nonreactive metal is tin (Sn), the nonreactive gas is helium (He) and the reactive gas is deuterium (D 2 ) or hydrogen (H 2 ). Experiments were performed in vacuum and the reactive- and nonreactive-gases at various pressures, where we endeavored to match the post-shock gas densities to differentiate between reactive- versus hydrodynamic-breakup processes. Hydrodynamic breakup sensitively links to the Weber number (gas density, liquid fragment diameter, surface tension, and the square of the relative velocity between the fragment and the gas), whereas reactive breakup links to the reactive dynamics which includes two processes. In one case the reactive metal breaks up into smaller fragments as rapidly as the reaction rate, and in the other a crust grows on the liquid fragments as the reactions occur, a diffusion limited process. In the latter case, the particle diameters increase with time as the crust grows. In this process, which is indicated by the data, particles breakup as the CeD 2 loses strength with increasing temperature, leaving an exponentially increasing diameter.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Morphology and Crystallinity Effects of Nanochanneled Niobium Oxide Electrodes for Na-Ion Batteries

Niobium pentoxide (Nb 2 O 5 ) is a promising negative electrode for sodium ion batteries (SIBs). By engineering the morphology and crystallinity of nanochanneled niobium oxides (NCNOs) the kinetic behavior and charge storage mechanism of Nb 2 O 5 electrodes were investigated. Amorphous and crystalline NCNO samples were made by modulating anodization conditions (20 - 40V and 140 - 180 °C) to synthesize nanostructures of differing pore sizes and wall thicknesses with identical chemical composition. The electrochemical energy storage properties of the NCNOs were studied with the amorphous samples showing better overall rate performance than the crystalline samples. The enhanced rate performance of the amorphous samples is attributed to the higher capacitive contributions and Na-ion diffusivity analyzed from cyclic voltammetry (CV) and galvanostatic intermittent titration technique (GITT). It was found that the amorphous samples with smaller wall thicknesses facilitated improved kinetics. Among samples with similar pore size and wall thickness, the difference in their power performance stems from crystallinity effect, which plays a more significant role in the resulting kinetics of the materials for Na-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

Twin Proliferation and Prolongation under Kinetic Control: Pd–Au Janus Icosahedra versus Pd@Au Core–Shell Starfishes

Heterogeneous bimetallic nanocrystals featuring explicit spatial configurations and abundant twin defects can simultaneously enable geometric and ligand effects to enhance catalytic and photonic applications. Herein, we report two growth patterns of Au atoms on penta-twinned Pd decahedra, involving twin proliferation to generate asymmetric Pd–Au Janus icosahedra and twin elongation to produce anisotropic Pd@Au core–shell starfishes, respectively. Mechanistic analysis indicates that the injection rate determines the lower-limit number (n low ) of Au(III) ions in the steady state and thus controls the growth pattern. When n low ≤ 5.5, the kinetic rate is slow enough to initiate asymmetrical one-side growth but fast enough to outpace surface diffusion; Au tetrahedral subunits are successively proliferated along the axial $\langle$110$\rangle$ direction of Pd decahedra to form Pd–Au Janus icosahedra. Composed of five Pd and 15 Au tetrahedral subunits, such a heterogeneous icosahedron supports high (2.2 GPa) tensile strain and high strain difference up to +21.9%. In contrast, when n low > 5.5, the fast reduction kinetics promotes symmetric growth with inadequate surface diffusion. As such, Au atoms are laterally deposited along five high-indexed $\langle$211$\rangle$ ridges of Pd decahedra to generate concave Pd@Au core–shell starfishes with tunable sizes (28–40 nm), twin elongation ratios (33.82–162.08%), and lattice expansion ratios (8.82–20.10%).

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

Boosting electrochemical reaction and suppressing phase transition with a high-entropy O3-type layered oxide for sodium-ion batteries

Complex phase transitions induced by interlayer slides in layered cathode materials lead to poor cycling stability and rate capability for sodium-ion batteries. Herein, we design and prepare a new six-component high-entropy oxide (HEO) layered cathode O3–Na(Fe 0.2 Co 0.2 Ni 0.2 Ti 0.2 Sn 0.1 Li 0.1 )O 2 to enable highly reversible electrochemical reaction and phase-transition behavior. The HEO cathode exhibits good cycling performance (capacity retention of ~81% after 100 cycles at 0.5C) and outstanding rate capability (capacity of ~81 mA h g –1 at 2.0C) due to the higher sodium diffusion coefficient (above 5.75 × 10 –11 cm 2 s –1 ) than most reported O3-type cathodes. Moreover, the high-entropy cathode has superior compatibility with the hard carbon anode and delivers a specific capacity of 90.4 mA h g –1 (energy density of ~267.5 W h kg –1 ). Ex situ X-ray diffraction proves that the high-entropy designing effectively suppresses the intermediate phase change to achieve reversible O3–P3 phase evolution, and in turn stabilizes the layered structure. X-ray absorption spectroscopy and Mössbauer spectrum of 57 Fe suggest that Ni 2+ /Ni 3.5+ , Co 3+ /Co 3.5+ , and part of Fe 3+ /Fe 3.5+ redox reaction contribute the charge compensation. Finally, the enhanced performance can be attributed to the disordered distribution of multi-component transition metals in HEO suppressing the ordering of electric charges and sodium vacancies, thereby inhibiting the interlayer slide and phase transition.

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

Atomistic Mechanism Underlying the Si ( 111 ) - ( 7 × 7 ) Surface Reconstruction Revealed by Artificial Neural-Network Potential

The 7×7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered sixty years ago. Experimentally, it is observed post priori so that analysis of its formation mechanism can only be carried out in analogy with archaeology. Theoretically, density-functional theory (DFT) correctly predicts the Si(111)-(7×7) ground state but is impractical to simulate its formation process; while empirical potentials failed to produce it as the ground state. Developing an artificial neural-network potential of DFT quality, we carried out accurate large-scale simulations to unravel the formation of the Si(111)-(7×7) surface. We reveal a possible step-mediated atom-pop rate-limiting process that triggers massive nonconserved atomic rearrangements, most remarkably, a critical process of collective vacancy diffusion that mediates a sequence of selective dimer, corner-hole, stacking-fault, and dimer-line pattern formation, to fulfill the 7×7 reconstruction. Our findings may not only solve the long-standing mystery of this famous surface reconstruction but they also illustrate the power of machine learning in studying complex structures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nonlocal, Pattern-Aware Response and Feedback Framework for Regional Climate Response

We devise a pattern-aware feedback framework for representing the forced climate response using a suite of Green’s function experiments with solar radiation perturbations. By considering the column energy balance, a comprehensive linear response function (CLRF) for important climate variables and feedback quantities such as moist static energy, sea surface temperature, albedo, cloud optical depth, and lapse rate is learned from Green’s function data. The learned CLRF delineates the effects of the energy diffusion in both the ocean and atmosphere and the pattern-aware feedbacks from the aforementioned radiatively active processes. The CLRF can then be decomposed into forcing–response mode pairs, which are in turn used to construct a reduced-order model describing the dominant dynamics of climate responses. These mode pairs capture nonlocal effects and teleconnections in the climate and thus make the reduced-order model apt for capturing regional features of climate response. A key observation is that the CLRF captures the polar-amplified response as the most excitable mode of the climate system, and this mode is explainable in the data-learned pattern-aware feedback framework. The reduced-order model can be used for predicting the response for a given forcing and for reconstructing the forcing from a given response; we demonstrate these capabilities for multiple independent forcing scenarios.

Feedback↗
DOE OSTI2022

Specimen Size Artifacts Associated with a Glovebox Deployable Laser Flash Diffusivity Measurement System

To accelerate nuclear fuel qualification and deployment efforts, Oak Ridge National Laboratory has led the world in developing vehicles for accelerating burnup accumulation in nuclear fuel by testing miniature samples in the High Flux Isotope Reactor. However, a challenge remains to establish parity between post irradiation characterization methods for miniature fuel specimens in comparison to conventional fuel elements. This work aims to identify artifacts associated with the thermal analysis of miniature disk specimens in comparison to samples of standardized dimensions through a combination of experimental and computational tools. Using a newly procured Netzsch 427 laser flash diffusivity system, preliminary data on mild steel specimens were collected, and finite element techniques were used to model heat transfer using 1D conditions to assess issues associated with pulse width and data collection frequency effects. These preliminary investigations found that significant variability in measured thermal diffusivity exist within datasets. These variations are not necessarily attributed to limitations with respect to data collection rate; nor are they associated with limitations on pulse width. Instead, these artifacts may be a result of limitations in detector intensity. Future work aims to design a focusing lens to better measure the smaller surface area of miniature specimens analyzed using the laser flash analysis system.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Transport and kinetics properties of LaF 3 in FLiNaK molten salt determined by electrochemical methods

It is found that lanthanum species can exist in the form of LaF 6 3- in FLiNaK (46.5 LiF-11.5 NaF-42 KF, mol%) molten salt in previous studies. The understanding of transport and reaction kinetics parameters of LaF 6 3- ions in FLiNaK molten salt is essential for the electrochemical separation of lanthanum from FLiNaK melt to achieve the coolant clean-up in fluoride salt cooled high-temperature reactor (FHR). Through conducting chronopotentiometry tests, the diffusion coefficients of LaF 6 3- ions in FLiNaK molten salt at the temperature range of 923 K–1023 K were determined. By conducting potentiodynamic polarization measurements at different concentrations and temperatures, the exchange current density, reaction rate constant, and charge transfer coefficient were obtained. The experiment data of potentiodynamic polarization were analyzed using a non-simplified electrode kinetics equation which incorporates both mass transfer and reaction kinetics.

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

Understanding and Controlling the Formation of Nonradiative Defects in Blue Organic Triplet Emitters

Phosphorescent organic light-emitting devices (PHOLEDs) suffer from destructive molecular processes due to triplet-polaron and triplet-triplet annihilation. These processes are energetically driven and hence are particularly active in decreasing the lifetime of blue PHOLEDs. It has recently been shown that increasing triplet radiative rates via the Purcell effect effectively extends the device operational lifetime by reducing the triplet radiative lifetime, thus decreasing their density and the probability of triplet-annihilation reactions. We provide an analytical framework using Marcus theory to explain the observed, approximately exponential relationship between exciton energy and device lifetime. From transient drift-diffusion dynamics, we show that the Purcell effect reduces the exciton density in the steady state and increases the photoluminescent yield, thereby reducing defect generation rates and extending the device lifetime. We control the radiative rate of excitons in microcavities, thereby connecting the exciton energy and decay rates with the observed device lifetime. The device lifetime is shown to follow a power-law dependence on the Purcell factor ( PF m ) with m = 1.5 to 2.5, dependent on the TTA-to-TPA ratio and photoluminescence quantum yield. From our analysis, a fivefold increase in PF has the potential to extend the blue PHOLED lifetime by up to 2 orders of magnitude, making the blue PHOLED lifetime comparable to that of state-of-the-art green PHOLEDs. Published by the American Physical Society 2024

Zhao, Haonan (ORCID:0000000190584422)↗
DOE OSTI2022

Mass Transport Limitations and Kinetic Consequences of Corn Stover Deacetylation

Alkaline pretreatment of herbaceous feedstocks such as corn stover prior to mechanical refining and enzymatic saccharification improves downstream sugar yields by removing acetyl moieties from hemicellulose. However, the relationship between transport phenomena and deacetylation kinetics is virtually unknown for such feedstocks and this pretreatment process. Here, we report the development of an experimentally validated reaction–diffusion model for the deacetylation of corn stover. A tissue-specific transport model is used to estimate transport-independent kinetic rate constants for the reactive extraction of acetate, hemicellulose and lignin from corn stover under representative alkaline conditions (5–7 g L -1 NaOH, 10 wt% solids loadings) and at low to mild temperatures (4–70°C) selected to attenuate individual component extraction rates under differential kinetic regimes. The underlying transport model is based on microstructural characteristics of corn stover derived from statistically meaningful geometric particle and pore measurements. These physical descriptors are incorporated into distinct particle models of the three major anatomical fractions (cobs, husks and stalks) alongside an unsorted, aggregate corn stover particle, capturing average Feret lengths of 917–1239 μm and length-to-width aspect ratios of 1.8–2.9 for this highly heterogeneous feedstock. Individual reaction–diffusion models and their resulting particle model ensembles are used to validate and predict anatomically-specific and bulk feedstock performance under kinetic-controlled vs. diffusion-controlled regimes. In general, deacetylation kinetics and mass transfer processes are predicted to compete on similar time and length scales, emphasizing the significance of intraparticle transport phenomena. Critically, we predict that typical corn stover particles as small as ~2.3 mm in length are entirely diffusion-limited for acetate extraction, with experimental effectiveness factors calculated to be 0.50 for such processes. Debilitatingly low effectiveness factors of 0.021–0.054 are uncovered for cobs—implying that intraparticle mass transfer resistances may impair observable kinetic measurements of this anatomical fraction by up to 98%. These first-reported quantitative maps of reaction vs. diffusion control link fundamental insights into corn stover anatomy, biopolymer composition, practical size reduction thresholds and their kinetic consequences. These results offer a guidepost for industrial deacetylation reactor design, scale-up and feedstock selection, further establishing deacetylation as a viable biorefinery pretreatment for the conversion of lignocellulosics into value-added fuels and chemicals.

09 BIOMASS FUELS↗
DOE OSTI2024

Experimental and modeling study of the effect of confinement on the thermal decomposition of organic materials

Simultaneous Thermal Analysis is widely used to study thermal decomposition of a variety of organic materials, and the choice of experimental conditions is very important to obtain reliable mass loss and heat flow curves. Here in this work we investigate the effect of confinement on the thermal decomposition of organic materials. As an example, we explore high-density polyethylene (HDPE) and one of its pyrolysis products, namely eicosane (C 20 H 42 ), through experiments and modeling in open crucibles and crucibles closed with a pierced lid. A new model is developed for evaporation and sublimation from open and pinhole thermal-analysis pans. It considers the kinetic resistance of evaporation at the liquid-vapor interface, inhibition of evaporation by buildup of vapor inside the pan, thermal expansion of vapor inside the pan, and diffusion of vapor from the pan. The model is validated using simultaneous heat-flow and mass-loss measurements of n-eicosane evaporation for various pinhole sizes, down to 50 µm. The importance of product evaporation inhibition for measuring polymer decomposition was demonstrated using HDPE. This study sheds light on the effect of confinement on the mass loss rate of organic materials.

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

Reversible Reactions, Mesh Size, and Segmental Dynamics Control Penetrant Diffusion in Ethylene Vitrimers

The diffusion of two aromatic dyes with nearly identical sizes was measured in ethylene vitrimers with precise linker lengths and borate ester cross-links using fluorescence recovery after photobleaching (FRAP). One dye possessed a reactive hydroxyl group, while the second was inert. The reaction of the hydroxyl group with the network is slow relative to the hopping times of the dye, resulting in a large slowdown by a factor of 50 for a reactive probe molecule. A kinetic model was fit to the fluorescence intensity data to determine rate constants for the reversible reaction of the dye from the network, which confirms the role of slow reaction kinetics. A second network cross-linker was also investigated with a substituted boronic ester showing ∼10,000 times faster exchange kinetics. In this system, the two dyes show the same diffusion coefficient, as the reaction is no longer the rate-limiting step. The role of dense meshes on small and large dyes is also discussed in the context of the existing theories. Finally, these results highlight the potential of dynamic networks to control penetrant transport through synergistic effects of the mesh size, dynamic bond kinetics, and penetrant–network interactions.

confinement↗
DOE OSTI2026

Dates and rates of loess deposition and soil formation on the Snake River Plain, Idaho, USA

Loess-paleosol sequences in eolian deposits on the Snake River Plain, Idaho, western United States, preserve records of late Pleistocene to Holocene glacial-interglacial cycles. Here, we examine climate-driven changes in the timing and rate of loess accretion, soil formation, and pedogenic carbonate accumulation in the eastern and central Snake River Plain. High rates of loess deposition often correspond with dry, cold, and windy conditions and/or high sediment supply, while soil formation indicates landscape stability. Optically stimulated luminescence dating of four loess-soil sequences provides a record of the timing of loess deposition, and radiocarbon dating ( 14 C) of soil inorganic carbon provides ages for soil formation and pedogenic carbonate precipitation. On the central Snake River Plain, marine isotope stage (MIS) 3 is marked by loess deposition between ca. 50 ka and 33 ka, and pedogenic carbonate accumulation between ca. 42 ka calibrated years before present (cal. B.P.) and 31 ka cal. B.P. During MIS 2, loess deposition between ca. 21 ka and 15 ka is contemporaneous with pedogenic carbonate precipitation. MIS 2 is characterized by diffuse pedogenic carbonate formation and rapid loess accumulation. Both the eastern and central Snake River Plain study sites experienced high rates of loess deposition during MIS 2; however, the eastern Snake River Plain had almost three times faster rates of loess accumulation (0.56−0.63 m/k.y. from ca. 25 ka to 17 ka) as compared to the central Snake River Plain (0.18−0.26 m/k.y. from ca. 21 ka to 15 ka). During MIS 1, loess deposition on the central Snake River Plain ca. 11 ka was coincident with pedogenic carbonate formation ca. 10 ka cal. B.P. MIS 3 and MIS 1 are characterized by A horizons and well-developed Bk horizons, indicating soil stability and lower rates of loess accumulation during these intervals. Finally, this study highlights the role of late Quaternary−scale climatic variability on rates and amounts of soil inorganic carbon storage.

Geosciences↗