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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Exploring Spin‐Orbit Effects in a [Cu 6 Tl] + Nanocluster Featuring an Uncommon Tl−H Interaction

Reaction of [CuH(PPh 3 )] 6 with 1 equiv. of Tl(OTf) results in formation of [Cu 6 TlH 6 (PPh 3 ) 6 ][OTf] ([1]OTf]), which can be isolated in good yields. Variable-temperature 1 H NMR spectroscopy, in combination with density functional theory (DFT) calculations, confirms the presence of a rare Tl−H orbital interaction. According to DFT, the 1 H chemical shift of the Tl-adjacent hydride ligands of [1] + includes 7.7 ppm of deshielding due to spin-orbit effects from the heavy Tl atom. In conclusion, this study provides valuable new insights into a rare class of metal hydrides, given that [1][OTf] is only the third isolable species reported to contain a Tl−H interaction.

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

Applying NIR and MIR spectroscopy for C and soil property prediction in northern cold-region ecosystems. Which approach works better?

Here, developing reliable predictions of soil attributes is necessary to understand northern cold-region climate-soil feedback. Calibration models using near-infrared (NIR) and mid-infrared (MIR) spectroscopy were developed to predict eight commonly measured soil properties for 119 soil samples representing a range of vegetation types, parent materials, and soil types spanning >23° of latitude from southeast Alaska to the Canadian high Arctic. In order to obtain a more accurate prediction, this study compared the performance of linear and non-linear calibration techniques, including lasso regression (Lasso), support vector machine (SVM), random forest (RF) and classic partial least squares (PLS) to predict different soil properties of these soils. Comparing the four models, we noticed that their performance was quite similar for MIR overall, while NIR achieved better results with a PLS model for our dataset. PLS coupled with MIR showed a better performance for soil parameters, such as total organic carbon (TOC), total nitrogen (TN), cation exchange capacity (CEC) and clay (R-squared of 0.9, 0.81, 0.80, and 0.84) when compared with NIR (R-squared of 0.85, 0.72, 0.81 and 0.68). However, using either MIR or NIR spectroscopy, PLS predictions for bulk density (BD) and sand content were not accurate. The variable importance analysis based on the PLS model successfully estimated the relative contribution of wavelengths influencing soil property predictions most. Overall, TOC, TN, CEC and clay mineral predictions are closely related to the occurrence of specific spectral bands in the MIR region. For example, wavelengths at 2978 and 1761 cm -1 for TOC and TN, as well as at 3064 cm -1 for CEC, were selected as the most influential predictor variables. We demonstrated that MIR spectroscopy is a powerful tool for more extensive monitoring in soils of the northern cold climate region; however, NIR could be utilized for rapid estimates when the highest accuracy is not essential.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

A Semi-Empirical Density Law for Ternary, Homogeneous PuCl 3 /HCl/H 2 O Solutions

Nuclear material operations pose unique hazards that are not encountered in other chemical, energy, or manufacturing industries. One of these hazards is the potential for a nuclear criticality accident when handling fissile isotopes such as 235 U and 239 Pu. These hazards are particularly high when fissile material is dissolved in solution as the neutron behaviors of the system can change rapidly with the physical and chemical changes accessible in solution. Current estimates of solution density used for criticality safety are outdated and hinder fissile material handling. Developing new estimates for these safety calculations requires experimental characterization and the derivation of empirical density models. We have derived a density law describing PuCl 3 /HCl/H 2 O solutions from experimental data characterizing solution density. Density data was treated using a Pitzer-derived eight-parameter equation, defining density as a function of analyte concentrations, temperature, and interactions between these variables. The model is predictive across the concentration and temperature ranges from which it was derived. The potential effects of varying oxidation states of plutonium, which are easily accessible in aqueous media, on the bulk solution density of the ternary system were also investigated. The resulting Pitzer-derived density law was applied to a nuclear criticality safety model, and the impact of the experimental characterization of solution density relative to previous estimates was demonstrated to be significant and suggest that the current approach to estimating density in nuclear criticality safety calculations may lead to overly conservative controls.

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

Machine Learning Self-Diffusion Prediction for Lennard-Jones Fluids in Pores

Predicting the diffusion coefficient of fluids under nanoconfinement is important for many applications including the extraction of shale gas from kerogen and product turnover in porous catalysts. Due to the large number of important variables, including pore shape and size, fluid temperature and density, and the fluid–wall interaction strength, simulating diffusion coefficients using molecular dynamics (MD) in a systematic study could prove to be prohibitively expensive. Here, we use machine learning models trained on a subset of MD data to predict the self-diffusion coefficients of Lennard-Jones fluids in pores. Our MD data set contains 2280 simulations of ideal slit pore, cylindrical pore, and hexagonal pore geometries. We use the forward feature selection method to determine the most useful features (i.e., descriptors) for developing an artificial neutral network (ANN) model with an emphasis on easily acquired features. Our model shows good predictive ability with a coefficient of determination (i.e., R 2 ) of ~0.99 and a mean squared error of ~2.9 × 10 –5 . Finally, we propose an alteration to our feature set that will allow the ANN model to be applied to nonideal pore geometries.

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

2D-Covalent Organic Frameworks with Interlayer Hydrogen Bonding Oriented through Designed Nonplanarity

We report the synthesis and characterization of a new class of 2D-covalent organic frameworks, called COFamides, whose layers are held together by amide hydrogen bonds. To accomplish this, we have designed monomers with a nonplanar structure that arises from steric crowding, forcing the amide side groups out of plane with the COF sheets orienting the hydrogen bonds between the layers. Here, the presence of these hydrogen bonds provides significant structural stabilization as demonstrated by comparison to control structures that lack hydrogen bonding capability, resulting in lower surface area and crystallinity. We have characterized both azine and imine-linked versions of these COFs, named COFamide-1 and -2, respectively, for their surface areas, pore sizes, and crystallinity. In addition to these more conventional characterization methods, we also used variable temperature infrared spectroscopy methods and van der Waals density functional calculations to directly observe the presence of hydrogen bonding.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nature of the Reactive Biferric Peroxy Intermediate P′ in the Arylamine Oxygenases and Related Binuclear Fe Enzymes

Binuclear nonheme iron enzymes activate O 2 to perform a wide range of chemical transformations. The process of O 2 activation typically involves a biferric peroxy-level intermediate P. It has been previously found that this intermediate undergoes further activation, either protonation or rearrangement to form P′ or further oxidation to form high-valent intermediates Q or X. Here, this study defines the structure of the P′ intermediate in the N-oxygenases CmlI (and AurF based on previous data) using nuclear resonance vibrational spectroscopy (NRVS) in conjugation with density functional theory (DFT) calculations. These results, combined with variable temperature variable field (VTVH) magnetic circular dichroism (MCD) spectroscopy on the 1-electron cryoreduced P′, define the structure of the P′ intermediate as a μ-1,2-hydroxoperoxo biferric site with a second hydroxide bridge. Reaction coordinate calculations demonstrate that single electron transfer (SET) is facilitated by protonation of the peroxo, activating its reductive cleavage, and that the additional hydroxide bridge does not impact this reaction. VTVH MCD studies further reveal that the hydroxide bridge is absent in the biferrous site, suggesting that during the O 2 reaction with the biferrous site, a water molecule forms the hydroxide bridge in providing the proton that activates the peroxide in P′ for reactivity.

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

Dynamics of Fungal and Bacterial Biomass Carbon in Natural Ecosystems: Site-level Applications of the CLM-Microbe Model

Explicitly representing microbial processes has been recognized as a key improvement to Earth system models for the realistic projections of soil carbon (C) and climate dynamics. The CLM-Microbe model builds upon the CLM4.5 and explicitly represents two major soil microbial groups, fungi and bacteria. Based on the compiled time-series data of fungal (FBC) and bacterial (BBC) biomass C from nine biomes, we parameterized and validated the CLM-Microbe model, and further conducted sensitivity analysis and uncertainty analysis for simulating C cycling. The model performance was evaluated with mean absolute error (MAE), root mean square error (RMSE), and coefficient of determination (R2) for relative change in FBC and BBC. The CLM-Microbe model is able to reasonably capture the seasonal dynamics of FBC and BBC across biomes, particularly for tropical/subtropical forest, temperate broadleaf forest, and grassland, with MAE < 0.49 for FBC and <0.36 for BBC and RMSE <0.52 FBC and <0.39 for BBC, while R2 values are relatively smaller in some biomes (e.g., shrub) due to small sample sizes. We found good consistencies between simulated and observed FBC (R 2 =0.70, P<0.001) and BBC (R 2 =0.26, P<0.05) on average across biomes, but the model is not able to fully capture the large variation in observed FBC and BBC. Sensitivity analysis shows the most critical parameters are turnover rate, carbon-to-nitrogen ratio of fungi and bacteria, and microbial assimilation efficiency. This study confirms that the explicit representation of soil microbial mechanisms enhances model performance in simulating C variables such as heterotrophic respiration and soil organic C density. The further application of the CLM-Microbe model would deepen our understanding of microbial contributions to the global C cycle.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

An Initial Microstructurally Informed Model of High Burnup Structure Formation in UO 2 Fuel

The microstructure of a UO 2 fuel pellet changes as burnup increases, impacting fuel performance. Predicting and characterizing high burnup structure (HBS) and dark zone formation is a key part of supporting burnup limit extensions for light water reactors. This paper describes a model developed through fitting radially resolved pellet data obtained from recently published microstructural characterization data. The model predicts grain size and grain character, in addition to pore density and size, with fitting dependencies on power history variables. Separately fitting power history variables to microstructural parameters allows for insight into the underlying physical phenomena for future model development. Additionally, experimental data have been correlated to an HBS fraction to facilitate the development of a model capable of predicting a total fuel restructured fraction at the engineering scale. In conclusion, this two-step approach provides a coupling from reactor power history to microstructural data to fractional HBS and creates a basis to model HBS-dependent parameters in a fuel performance code.

High burnup structure↗
DOE OSTI2024

Discovery of 15 A-F Main Sequence Pulsating Star Candidates

Delta Scuti stars, spanning spectral types A to F with masses between 1.5 and 2.5 solar masses, exhibit a complex mix of radial and non-radial pressure modes. This study focuses on 15 Delta Scuti, Gamma Doradus, and Hybrid candidate stars using TESS satellite photometry data with a time series of exposures ranging from 20 to 600 seconds across different sky regions. Employing the prewhitening technique via fast Fourier transforms, significant frequencies are extracted from light curves. Three approximation methods are used to estimate critical stellar parameters such as density, radius, and mass. This research also verifies the variability of these stars, which are currently not classified as variable in databases like SIMBAD.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Hybrid Star Models in the Light of New Multimessenger Data

Abstract Recent astrophysical mass inferences of compact stars HESS J1731-347 and PSR J0952-0607, with extremely small and large masses respectively, as well as the measurement of the neutron skin of Ca in the CREX experiment challenge and constrain the models of dense matter. We examine the concept of hybrid stars—objects containing quark cores surrounded by nucleonic envelopes—as models that account for these new data along with other inferences. We employ a family of 81 nucleonic equations of state (EOSs) with variable skewness and slope of symmetry energy at saturation density and a constant speed-of-sound EOS for quark matter. For each nucleonic EOS, a family of hybrid EOSs is generated by varying the transition density, the energy jump, and the speed of sound. These models are tested against the data from GW170817 and J1731-347, which favor low-density soft EOS and J0592-0607 and J0740+6620, which require high-density stiff EOS. The addition of J0592-0607's mass measurement to the constraints has no significant impact on the parameter space of the admissible EOS, but allows us to explore the potential effect of pulsars more massive than J0740+6620, if such exists. We then examine the occurrence of twin configurations and quantify the ranges of masses and radii that they can possess. It is shown that including J1731-347 data favors EOSs that predict low-mass twins with M ≲ 1.3 M ⊙ that can be realized if the deconfinement transition density is low. If combined with large speed of sound in quark matter such models allow for maximum masses of hybrid stars in 2.0–2.6 M ⊙ .

Astronomy & Astrophysics↗
DOE OSTI2022

The encasulation effect on thermal performance of micro-encapsulated phase change materials during energy absorption

Understanding the performance of the thermal storage materials is required to successfully meet the needs of next generation concentrating solar power projects. This study focuses on the thermal characteristics of the micro-encapsulated phase change material (MEPCM) with metallic core under high temperature. A numerical model was developed and verified to study the transient heat absorption process of MEPCMs made of tin, aluminum and copper core. Convective heat transfer rate, total energy absorption and volumetric energy density were presented. The effect of encapsulation on theses variables was analyzed under various boundary and initial conditions. Its impact on characteristic time variables was discussed. The method presented can be adopted to analyzing both manufacturing and application processes for MEPCMs of various compositions, during which melting and solidification happen. Given certain operating conditions, the results from the model can be referenced to obtain optimal thermal performance of these materials.

Benner, Jingru↗
DOE OSTI2022

Methods and systems for fabricating high quality superconducting tapes

An MOCVD system fabricates high quality superconductor tapes with variable thicknesses. The MOCVD system can include a gas flow chamber between two parallel channels in a housing. A substrate tape is heated and then passed through the MOCVD housing such that the gas flow is perpendicular to the tape's surface. Precursors are injected into the gas flow for deposition on the substrate tape. In this way, superconductor tapes can be fabricated with variable thicknesses, uniform precursor deposition, and high critical current densities.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Methods and systems for fabricating high quality superconducting tapes

An MOCVD system fabricates high quality superconductor tapes with variable thicknesses. The MOCVD system can include a gas flow chamber between two parallel channels in a housing. A substrate tape is heated and then passed through the MOCVD housing such that the gas flow is perpendicular to the tape's surface. Precursors are injected into the gas flow for deposition on the substrate tape. In this way, superconductor tapes can be fabricated with variable thicknesses, uniform precursor deposition, and high critical current densities.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Methods and systems for fabricating high quality superconducting tapes

An MOCVD system fabricates high quality superconductor tapes with variable thicknesses. The MOCVD system can include a gas flow chamber between two parallel channels in a housing. A substrate tape is heated and then passed through the MOCVD housing such that the gas flow is perpendicular to the tape's surface. Precursors are injected into the gas flow for deposition on the substrate tape. In this way, superconductor tapes can be fabricated with variable thicknesses, uniform precursor deposition, and high critical current densities.

Majkic, Goran↗
DOE OSTI2026

A Bayesian inferencing framework for ultrasound wave speed measurements in metal additive manufacturing

Process-related changes during metal additive manufacturing introduce microstructural variability in the material properties of printed parts, directly affecting component reliability. Accurate estimation of these property variations with part performance are essential for quality assurance. Ultrasound testing offers a non-destructive means to estimate mechanical properties and detect defects; however, conventional analysis methods often neglect the influence of microstructural variability, limiting their effectiveness. Here, this research presents a Bayesian inference technique for quantifying wave speed uncertainty from ultrasound measurements of metal additive manufactured parts. By integrating prior ultrasound data with a Bayesian model, the proposed approach generates posterior density estimates of wave speed that systematically account for manufacturing-induced variability and uncertainty. The novelty of this research lies in applying a Bayesian framework to analyze experimental ultrasound measurements within the context of metal additive manufacturing variability. The method enhances the accuracy of wave speed estimation by 64%, defect position by 50% and increases confidence associated with wave speed variance by 30% across different porosity levels, thereby providing a robust foundation for improved decision-making and increased reliability in additively manufactured components.

Additive manufacturing↗
DOE OSTI2025

Seeing the forest for all the trees: Mycorrhizal‐associated nutrient economies are modulated by stem density and the synchrony between overstorey and understorey communities

1. Identifying relationships between plant communities and soil characteristics is a critical step in understanding the consequences of species gains and losses in ecosystems. The mycorrhizal associated nutrient economy (MANE) hypothesis predicts that the degree to which tree species and their mycorrhizal associates affect soil properties is driven by the relative dominance of different mycorrhizal types (often measured by relative basal area). While this approach emphasizes the importance of canopy trees, it does not account for how other factors (e.g. the density and composition of understorey trees) may alter tree–soil relationships. 2. We analysed tree–soil data from an eastern deciduous forest in southern Indiana, USA that contains >29,000 georeferenced stems, including 21 species that associate with arbuscular mycorrhizal (AM) fungi and 14 that associate with ectomycorrhizal (ECM) fungi. We sampled soils (upper 5 cm) from across the plot and modelled soil characteristics to tree communities. Given differences in soil characteristics among AM-dominated and ECM-dominated neighbourhoods, we hypothesized that relationships between tree-mycorrhizal dominance and soils would be affected by both the density of stems in the plot (owing to ‘Zinke’ individual plant effects) and composition of the understorey trees (owing to ‘trait divergence effects’) 3. In support of our Zinke hypothesis, we found that the relationships between tree-mycorrhizal dominance and soil variables (soil pH, nitrification rates and carbon to nitrogen ratio) were strengthened as stand density increased. In support of the trait divergence hypothesis, we found that as the mismatch between overstorey and understorey composition increased (e.g. AM-dominated understories beneath ECM-dominated overstories and vice versa), the relationship between tree dominance and soil variables weakened. We were able to use these insights to create mycorrhizal metrics to predict soil variables that were sensitive to the structural composition of neighbourhoods. 4. Synthesis. Our results indicate that relationships between plants and soils in forests are not only shaped by dominant overstorey trees but also the density and composition of understorey trees. Thus, efforts to predict the ecosystem consequences of species gains and losses may benefit from considering these elements of forest structure and not only the basal area of the dominant trees.

MANE framework↗
DOE OSTI2023

Strong Dark Matter Self-interactions Diversify Halo Populations within and surrounding the Milky Way

Abstract We perform a high-resolution cosmological zoom-in simulation of a Milky Way (MW)–like system, which includes a realistic Large Magellanic Cloud analog, using a large differential elastic dark matter self-interaction cross section that reaches ≈100 cm 2 g −1 at relative velocities of ≈10 km s −1 , motivated by the diverse and orbitally dependent central densities of dwarf galaxies within and surrounding the MW. We explore the effects of dark matter self-interactions on satellite, splashback, and isolated halos through their abundance, central densities, maximum circular velocities, orbital parameters, and correlations between these variables. We use an effective constant cross section model to analytically predict the stages of our simulated halos’ gravothermal evolution, demonstrating that deviations from the collisionless R max – V max relation can be used to select deeply core-collapsed halos, where V max is a halo’s maximum circular velocity, and R max is the radius at which it occurs. We predict that a sizable fraction (≈20%) of subhalos with masses down to ≈10 8 M ⊙ is deeply core collapsed in our SIDM model. Core-collapsed systems form ≈10% of the isolated halo population down to the same mass; these isolated, core-collapsed halos would host faint dwarf field galaxies with extremely steep central density profiles. Finally, most halos with masses above ≈10 9 M ⊙ are core-forming in our simulation. Our study thus demonstrates how self-interactions diversify halo populations in an environmentally dependent fashion within and surrounding MW-mass hosts, providing a compelling avenue to address the diverse dark matter distributions of observed dwarf galaxies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

A Pockels cell enabled heterodyne phase contrast imaging diagnostic for detection of ion cyclotron emission

This work describes a novel optical heterodyne detection scheme that significantly extends the frequency response of the phase contrast imaging method to detect electron density fluctuations in tens of megahertz frequency range. The system employs a variable frequency electro-optic modulator to allow operation at any frequency in the range 10–40 MHz without the need to realign the system. The frequency coverage of the system makes it suitable to measure the radial structure of the electron density component of ion cyclotron emission on devices having confining magnetic field of a few tesla, thus extending the purely temporal measurements provided so far by magnetic probes.

47 OTHER INSTRUMENTATION↗