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

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At least 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Investigations towards incorporation of Eu 3+ and Cm 3+ during ZrO 2 crystallization in aqueous solution

Nuclear energy provides a widely applied carbon-reduced energy source. Following operation, the spent nuclear fuel (SNF), containing a mixture of radiotoxic elements such as transuranics, needs to be safely disposed of. Safe storage of SNF in a deep geological repository (DGR) relies on multiple engineered and natural retention barriers to prevent environmental contamination. In this context, zirconia (ZrO 2 ) formed on the SNF rod cladding, could be employed as an engineered barrier for immobilization of radionuclides via structural incorporation. This study investigates the incorporation of Eu 3+ and Cm 3+ , representatives for trivalent transuranics, into zirconia by co-precipitation and crystallization in aqueous solution at 80 °C. Complementary structural and microstructural characterization has been carried out by powder X-ray diffraction (PXRD), spectrum imaging analysis based on energy-dispersive X-ray spectroscopy in scanning transmission electron microscopy mode (STEM-EDXS), and luminescence spectroscopy. The results reveal the association of the dopants with the zirconia particles and elucidate the presence of distinct bulk and superficially incorporated species. Hydrothermal aging for up to 460 days in alkaline media points to great stability of these incorporated species after initial crystallization, with no indication of phase segregation or release of Eu 3+ and Cm 3+ over time. These results suggest that zirconia would be a suitable technical retention barrier for mobilized trivalent actinides in a DGR.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Metabolic patterns in Septoria canker resistant and susceptible Populus trichocarpa genotypes 24 hours post-inoculation

Sphaerulina musiva is an economically and ecologically important fungal pathogen that causes Septoria stem canker and leaf spot disease of Populus species. Here, to bridge the gap between genetic markers and structural barriers previously found to be linked to Septoria (Sphaerulina musiva) canker disease resistance in poplar, we employed hydrophilic interaction liquid chromatography (HILIC) and tandem mass spectrometry (MS/MS) to identify and quantify metabolites involved with signaling and cell wall re-modelling. Fluctuations in signaling molecules, organic acids, amino acids, sterols, phenolics, and saccharides in resistant and susceptible Populus trichocarpa inoculated with Sphaerulina musiva, were observed. The patterns of 222 metabolites in the resistant host implicates systemic acquired resistance (SAR), cell wall apposition, and lignin deposition as modes of resistance to this hemibiotrophic pathogen. This pattern is consistent with the expected response to the biotrophic phase of S. musiva colonization during the first 24 hours post-inoculation. The fungal pathogen metabolized key regulatory signals of SAR, other phenolics, and precursors of lignin biosynthesis which were depleted in the susceptible host. This is the first study to characterize metabolites associated with the response to initial colonization by S. musiva between resistant and susceptible hosts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Cosmic Coincidences of Primordial-Black-Hole Dark Matter

If primordial black holes (PBHs) contribute more than 10% of the dark matter (DM) density, their energy density today is of the same order as that of the baryons. Such a cosmic coincidence might hint at a mutual origin for the formation scenario of PBHs and the baryon asymmetry of the Universe. Baryogenesis can be triggered by a sharp transition of the rolling rate of inflaton from slow-roll to (nearly) ultraslow-roll phases that produce large curvature perturbations for PBH formation in single-field inflationary models. We show that the baryogenesis requirement drives the PBH contribution to DM, along with the inferred PBH mass range, the resulting stochastic gravitational wave background frequency window, and the associated cosmic microwave background tensor-to-scalar ratio amplitude, into potentially observable regimes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Observing ion diffusion and reciprocating hopping motion in water

When an ionic crystal dissolves in solvent, the positive and negative ions associated with solvent molecules release from the crystal. However, the existing form, interaction, and dynamics of ions in real solution are poorly understood because of the substantial experimental challenge. We observed the diffusion and aggregation of polyoxometalate (POM) ions in water by using liquid phase transmission electron microscopy. Real-time observation reveals an unexpected local reciprocating hopping motion of the ions in water, which may be caused by the short-range polymerized bridge of water molecules. We find that ion oligomers, existing as highly active clusters, undergo frequent splitting, aggregation, and rearrangement in dilute solution. The formation and dissociation of ion oligomers indicate a weak counterion-mediated interaction. Furthermore, POM ions with tetrahedral geometry show directional interaction compared with spherical ions, which presents structure-dependent dynamics.

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

East Pacific ENSO Offers Early Predictive Signals for Harvest Yields

Abstract Annual wheat yields have steadily risen over the past century, but harvests remain highly variable and dependent on myriad weather conditions during a long growing season. In Kansas, for example, the 2014 crop year brought the lowest average yield in decades at 28 bushels per acre, while in 2016 farmers in the Wheat State, as Kansas is often called, enjoyed a historic high of 57 bushels per acre. It is broadly known that remote forces like El Niño–Southern Oscillation contribute to meteorological outcomes across North America, including in the wheat-growing regions of the U.S. Midwest, but the differential imprints of ENSO phases and flavors have not been well explored as leading indicators for harvest outcomes in highly specific agricultural regions, such as the more than 7 million acres upon which wheat is grown in Kansas. Here, we demonstrate a strong, steady, and long-term association between a simple “wheat yield index” and sea surface temperature anomalies, more than a year earlier, in the East Pacific, potentially offering insights into forthcoming harvest yields several seasons before planting commences.

Meteorology & Atmospheric Sciences↗
DOE OSTI2019

Physiological impact of nanoporous acupuncture needles: Laser Doppler perfusion imaging in healthy volunteers

Recently, porous acupuncture (PA), which is anodized to increase its surface area for higher stimulation intensity, was developed and showed significantly improved therapeutic effects with more comfort as compared with original acupuncture (OA) in vivo. However, the impact of PA on the change of local blood flow as well as its efficacy and acceptability has not yet been confirmed in a clinical trial. In a randomized, controlled crossover clinical trial, we investigated the effects of PA on the change in local blood flow using laser Doppler perfusion imaging and considered the sensation of pain intensity and discomfort severity using a visual analogue scale (VAS) to explore its physiological impact and the possibility of PA in clinical use. Twenty-one healthy participants were randomly treated with PA or OA on one side of Zusanli (ST36) and each participant served as his or her own control. Baseline local blood flow and galvanic skin response (GSR) were obtained for 5 min and acupuncture interventions were subsequently performed. Next, local blood flow and GSR were subsequently obtained for 10 min after insertion, 10 min after manipulation, and 5 min after the withdrawal of acupuncture. At the end of the experiment, participants were asked to indicate the sensation of pain intensity at each session of insertion, retention, manipulation, and withdrawal as well as the overall pain intensity and discomfort severity. PA significantly increased the local blood flow as compared with OA and there was no significant difference in GSR between patients treated with PA versus OA in each phase of insertion and manipulation. No significant difference in pain intensity or discomfort severity was found during manipulation, retention, or withdrawal of acupuncture. These results indicate that PA increases local blood flow, which can be closely related to the observed enhanced performance, without any associated discomfort or pain, suggesting its applicability in clinical practice.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Constructing non-Abelian quantum spin liquids using combinatorial gauge symmetry

We construct Hamiltonians with only 1- and 2-body interactions that exhibit an exact non-Abelian gauge symmetry (specifically, combinatiorial gauge symmetry). Our spin Hamiltonian realizes the quantum double associated to the group of quaternions. It contains only ferromagnetic and anti-ferromagnetic ZZ Z Z interactions, plus longitudinal and transverse fields, and therefore is an explicit example of a spin Hamiltonian with no sign problem that realizes a non-Abelian topological phase. In addition to the spin model, we propose a superconducting quantum circuit version with the same symmetry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Parametric and Sensitivity Analysis of a Steam Generator Model Using Python and Machine-Learning Tools

For this study, we used Python and machine-learning tools to perform a comprehensive parametric and sensitivity analysis on a steam generator (SG) model. (The Python model was based on a previously completed MATLAB framework for the Holtec SMR-160 SG.) We investigated the influence of various input parameters (e.g., heat transfer coefficient [HTC], Nusselt number, and heat exchanger effectiveness) on the system’s output. With machine-learning tools such as the Risk Analysis Virtual Environment (RAVEN), which was developed at Idaho National Laboratory, we were then able to perform an automated analysis of the SG inputs’ effect on the HTC. The analysis results give valuable insights into the performance and optimization of SG systems. We found the inlet mass flow rate (MFR) to have the greatest impact on the HTC, followed closely by the inlet temperature, and then pressure. Shifting of the input parameters causes the location of the maximum HTC along the SG length to change incrementally. The cold leg (CL) MFR was also found to impact the HTC magnitude as well as the location of the maximum HTC. At between 0.4–0.9 of the total SG length, the input parameters experience maximum impact on the HTC, leading us to suggest that sensors be efficiently placed on the SG so as to closely and effectively monitor thermal-hydraulic properties during reactor operation. We also found that the sensitivity data calculated manually agrees with the RAVEN – based data, confirming the same range of maximum sensitivity. However, the RAVEN-based analysis showed that cold leg pressure and hot leg temperature have a greater impact on the heat transfer coefficient than the mass flow rate, implying that a manual sensitivity study taking only two samples is not accurate.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Surface heat flux and its association with the MJO in the tropical western Pacific using ARM observations

The Madden-Julian oscillation (MJO) is a major atmospheric phenomenon in the tropics that moves eastward every 20 to 100 days. It brings heavy rain and strong winds, influencing extreme weather events far beyond the tropics – including flooding, hurricanes, tornadoes and heavy snow in the United States. Therefore, an improved understanding of the MJO is critical for enhancing weather forecasts and supporting better decision-making for communities, emergency managers, and the private sector. Past studies, based on short-term observations or long-term model data, have emphasized the dominant role of atmospheric humidity in driving the MJO. Our research, using long-term observations (2000-2014) from three U.S. Department of Energy’s Atmospheric Radiation Measurement (ARM) sites in the tropical western Pacific (Manus, Nauru, and Darwin) confirms those past findings. However, we also show that atmospheric temperature, especially in the mid and upper troposphere, also plays a key role in the MJO’s evolution from its quiet (suppressed) to convective (active) phase. These findings provide valuable insights into how the MJO evolves and may help evaluate and improve weather and climate models. Our study also examined how the exchange of heat between the Earth's surface and the atmosphere, called surface heat flux, interacts with the MJO. This flux includes components such as latent heat (related to evaporation), sensible heat (related to temperature difference between surface and atmosphere), and radiation. We found that modulation in MJO convection is well connected to surface heat flux over the tropical western Pacific. One surface heat flux component often overlooked is the sensible heat flux due to precipitation (Q P ). Since falling raindrops are typically cooler than the land or ocean surface, they can cool the surface and affect local weather. To test the impact of Q P on convection during MJO, we incorporated it into a weather model, and ran simulations for two periods: April 2009 (when the MJO was active) and June 2006 (when it was not). Including Q P reduced errors in simulating the daily peak of rainfall—by 83% during the strong MJO and 23% during the inactive phase. It also improved the timing of peak daily rainfall and reduced the overall precipitation error by about 10%. These improvements were especially noticeable during periods of heavy rainfall. Our results suggest that even small heat exchanges from rainfall can play a significant role in shaping local weather. Accounting for these effects, particularly in regions like the tropical islands, can lead to more accurate simulations of the MJO-associated precipitation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Carbon dioxide capture with aqueous amino acids: Mechanistic study of amino acid regeneration by guanidine crystallization and process intensification

CO 2 capture from powerplant-generated flue gas via a phase-changing process involving absorption with aqueous amino acids (e.g., glycine or sarcosine) and bicarbonate crystallization with bis-iminoguanidines (e.g., glyoxal-bis-iminoguanidine or GBIG) is investigated in this paper. This process is of high interest due to its potential to decrease the energy penalty for CO 2 capture by significantly reducing the solvent regeneration energy typically associated with aqueous amine solvents. A critical step in the proposed CO 2 capture mechanism is the regeneration of the amino acid by removal of protons and bicarbonate ions from solution through crystallization of GBIGH 2 2+ bicarbonate salt. Here, we investigated the thermodynamics and kinetics of glycine regeneration by crystallization of GBIGH 2 2+ (HCO 3 – ) 2 (H 2 O) 2 . A theoretical model was developed and compared to experimental data to simulate and predict the glycine regeneration and determine its reaction mechanism. This combined experimental and theoretical study led to the conclusion that, while the GBIGH 2 2+ bicarbonate crystallization step provides most of the thermodynamic driving force for the glycine regeneration, the rate-limiting step is the protonation of GBIG prior to crystallization. The CO 2 loading and amino acid regeneration steps were combined into a single, intensified process using a bubble column reactor. The CO 2 loading capacity of GBIG was experimentally determined to be roughly 1.36 mol CO 2 per mol GBIG. These results provide the fundamental basis for developing an effective carbon capture technology with phase-changing amino acid/guanidine absorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Significance of the structural configuration of B2 disorder in Co and Ti based Heusler alloys

We investigate here structural (at local and global levels) and transport properties for 𝑋 2 ⁢MnAl (𝑋= Co and Ti). Additionally, the magnetic properties were also studied for Ti 2 ⁢MnAl. Our x-ray diffraction results show that both the compounds stabilize in B2 disordered phase with cubic structure of 𝑃⁢𝑚⁢$\overline{3}$⁢𝑚 space group. Further, the structural configuration of the above disordered phase for both the compounds was identified using combined studies of x-ray absorption spectroscopy and multiple scattering calculations at the transition metal 𝐾 edges. Upon such identification, in the case of Co 2 ⁢Mn 1−𝑦⁢ Cr 𝑦 ⁢Al (𝑦= 0, 0.05, 0.1, 0.2) with change in 𝑦, we are able to establish a better connection quantitatively between the inverse of Mn-Co bonds and peak in the temperature-dependent resistivity. This highlights the crucial importance of a detailed understanding of the nature of B2 disorder. In the case of 𝑦=0, in the temperature range of study, the resistivity is driven by the functional form associated with (a) three-dimensional enhanced electron-electron Coulomb interaction scattering mechanism and (b) an unconventional one-magnon process. For Ti 2 ⁢MnAl, the transport shows metallic glasslike behavior at high temperature, while at low temperature it follows both the Cote-Meisel's model and quantum correction model. In this compound, the magnetic studies suggest the formation of superparamagnetic clusters in the paramagnetic matrix at low temperatures. Our density functional theory results are in line with the transport and magnetic properties. In literature, the spin polarization percentage (𝑃) for 𝑋= Co in B2 disordered phase is 76%. However, the present results emphasize the fact that in B2 disordered phase, the value of 𝑃 can range from 90% to 71% depending on the structural configuration introduced by swapping of the atomic positions of Mn and Al. For the compound under study, the value of percentage spin polarization obtained ranges between 82% to 85%. In addition, we also identify the origin of the difference in the shape of the Mn 3⁢𝑑 density of states for both the alloys. In conclusion, our results for 𝑋= Co alloy highlights the importance of identifying the specific structural configuration associated with a particular disorder category especially in the estimation of 𝑇 𝑐 and 𝑃 and for 𝑋= Ti, the physical properties can be tuned by varying the position of 𝐸 𝐹 and thereby its utilization in device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Thermodynamic stabilization of nanocrystalline aluminum

Nanocrystalline metals are generally unstable due to a large volume fraction of high-energy grain boundaries associated with a small grain size. Preferential dopant segregation to the high-energy grain boundaries is observed to enhance the stability of the material’s microstructure by minimizing its energy. Nanocrystalline aluminum-dopant systems were evaluated for thermodynamic stability against grain growth and phase precipitation via the mechanism of grain boundary segregation according to a modified regular nanocrystalline solution model. Fifty-one potential dopant elements have been evaluated for their efficacy in stabilizing nanostructures with three potential candidates, magnesium, lanthanum, and silicon, identified possessing the characteristics to promote grain boundary segregation and a state of thermodynamic stability in aluminum’s nanocrystalline regime. Here, the minimum dopant content required to achieve nanocrystalline microstructure stability is identified for each of the three candidate elements. Beyond this minimum content, further addition of the dopant elements decreased the final microstructure’s stability with no effects on the existence of a stable nanocrystalline state.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Leveraging Solute Segregation in Laser Powder Bed Fusion to Achieve Superior Strength and Ductility Via Single-Step Heat Treatment in Ti-Free Grade 300 Maraging Steel

Maraging steels are Fe-Ni precipitation-strengthened steels that can be heat treated for achieving high strength with an accompanying loss in ductility, a trend common to most metals. Here, we show that the segregation of Ni during laser powder bed fusion, commonly considered a nuisance that is dealt with via solutionizing heat treatments, can be leveraged via direct aging to achieve higher strength and ductility simultaneously, compared to a solutionized and aged condition. The high dislocation density in combination with solute segregation in the as-fabricated material promotes the precipitation of Mo-rich intermetallic phases that are responsible for the high strength, and the Ni segregated regions facilitate austenite reversion during direct aging. The reverted austenite enhances the elongation via transformation-induced plasticity. While overcoming the strength–ductility conundrum, direct aging can significantly reduce the energy and emissions associated with multistep heat treatments, especially in the global tool and die industry, while laser powder bed fusion (LPBF) can enable tools with integrated cooling channels for increased downstream production efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Explicit modeling of pebble temperature in the porous-media model for pebble-bed reactors

In this study, we developed a multiscale model to include an explicit pebble-temperature model nested in the porous-media model for pebble-bed reactor applications. The multiscale solid-phase energy balance model, including the pebble surface energy balance equation and an explicit modeling of pebble temperature, can predict the macroscopic (pebble bed) and microscopic (pebble) temperature distributions under both steady-state and transient conditions. The proposed multiscale model is solved in a fully coupled manner using the Newton- Krylov method, and therefore iterations between the macroscopic (pebble-bed-scale) and microscopic (pebble- scale) model are avoided. Extensive code verifications, validation, and demonstrations have been performed for this newly developed model. By explicitly modeling pebble temperatures, this new model addresses a major deficiency of the basic porous-media model, which assumes homogeneous solid-phase temperature and is not appropriate for pebble-bed reactor design and safety analyses.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Functional Design of Peptide Materials Based on Supramolecular Cohesion

Peptide materials offer a broad platform to design biomimetic soft matter, and filamentous networks that emulate those in extracellular matrices and the cytoskeleton are among the important targets. Given the vast sequence space, a combination of computational approaches and readily accessible experimental techniques is required to design peptide materials efficiently. Here, we report here on a strategy that utilizes this combination to predict supramolecular cohesion within filaments of peptide amphiphiles, a property recently linked to supramolecular dynamics and consequently bioactivity. Using established coarse-grained simulations on 10,000 randomly generated peptide sequences, we identified 3500 likely to self-assemble in water into nanoscale filaments. Atomistic simulations of small clusters were used to further analyze this subset of sequences and identify mathematical descriptors that are predictive of intermolecular cohesion, which was the main purpose of this work. We arbitrarily selected a small cohort of these sequences for chemical synthesis and verified their fiber morphology. With further characterization, we were able to link the latent heat associated with fiber to micelle transitions, an indicator of cohesion and potential supramolecular dynamicity within the filaments, to calculated hydrogen bond densities in the simulation clusters. Based on validation from in situ synchrotron X-ray scattering and differential scanning calorimetry, we conclude that the phase transitions can be easily observed by very simple polarized light microscopy experiments. We are encouraged by the methodology explored here as a relatively low-cost and fast way to design potential functions of peptide materials.

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

Ordering of room-temperature magnetic skyrmions in a polar van der Waals magnet

Abstract Control and understanding of ensembles of skyrmions is important for realization of future technologies. In particular, the order-disorder transition associated with the 2D lattice of magnetic skyrmions can have significant implications for transport and other dynamic functionalities. To date, skyrmion ensembles have been primarily studied in bulk crystals, or as isolated skyrmions in thin film devices. Here, we investigate the condensation of the skyrmion phase at room temperature and zero field in a polar, van der Waals magnet. We demonstrate that we can engineer an ordered skyrmion crystal through structural confinement on the μ m scale, showing control over this order-disorder transition on scales relevant for device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Data mining and computational screening of Rashba-Dresselhaus splitting and optoelectronic properties in two-dimensional perovskite materials

Recent developments highlighting the promise of two-dimensional perovskites have vastly increased the compositional search space in the perovskite family. This presents a great opportunity for the realization of highly performant devices and practical challenges associated with the identification of candidate materials. High-fidelity computational screening offers great value in this regard. In this study, we carry out a multiscale computational workflow, generating a dataset of two-dimensional perovskites in the Dion-Jacobson and Ruddlesden-Popper phases. Our dataset comprises ten B-site cations, four halogens, and over 20 organic cations across over 2000 materials. We compute electronic properties, thermoelectric performance, and numerous geometric characteristics. Furthermore, we introduce a framework for the high-throughput computation of Rashba-Dresselhaus splitting. Finally, we use this dataset to train machine learning models for the accurate prediction of band gaps, candidate Rashba-Dresselhaus materials, and partial charges. The work presented herein can aid future investigations of two-dimensional perovskites with targeted applications in mind.

14 SOLAR ENERGY↗
DOE OSTI2026

Drift-kinetic effects of tungsten on plasma response to RMP in ITER

Here, effects of high- Z ( Z is the particle charge number) tungsten impurity ions on the plasma response to the resonant magnetic perturbation (RMP) field are numerically investigated for the ITER 15 MA baseline scenario, where the tungsten contribution to the plasma response is computed with a drift-kinetic model while the bulk thermal particle contributions follow the fluid approximation. The study yields three highlights: (i) the drift-kinetic contribution of the tungsten impurity exerts minor influence on the plasma response compared to that computed by the pure fluid model without tungsten; (ii) a new figure of merit, based on the resonant spectrum perturbation at the plasma boundary surface, results in different optimal coil phasing compared to that previously obtained by maximizing the edge-peeling plasma response; (iii) the optimal $n = 3$ RMP (for edge localized mode (ELM) control, $n$ is the toroidal mode number) is found to induce a large tungsten particle influx near the plasma edge associated with the neoclassical toroidal viscosity. The study thus provides useful data on the compatibility of the full tungsten wall with RMP ELM control in ITER.

ITER↗