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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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255 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Effect of Fe on Co-Based SiO2Al2O3 Mixed Support Catalyst for Fischer–Tropsch Synthesis in 3D-Printed SS Microchannel Microreactor

This research explores the effect of a composite support of SiO2 and Al2O3 with Fe and Co incorporated as catalysts for Fischer–Tropsch synthesis (FTS) using a 3D-printed stainless steel (SS) microchannel microreactor. Two mesoporous catalysts, FeCo/SiO2Al2O3 and Co/SiO2Al2O3, were synthesized via a one-pot (OP) method and extensively characterized using N2 physisorption, XRD, SEM, TEM, H2-TPR, TGA-DSC, FTIR, and XPS. H2-TPR results revealed that the synthesis method significantly affected the reducibility of metal oxides, thereby influencing the formation of active FTS sites. SEM-EDS and TEM further revealed a well-defined hexagonal matrix with a porous surface morphology and uniform metal ion distribution. FTS reactions, carried out in the 200–350 °C temperature range at 20 bar with a H2/CO molar ratio of 2:1, exhibited the highest activity for FeCo/SiO2Al2O3, with up to 80% CO conversion. Long-term stability was evaluated by monitoring the catalyst performance for 30 h on stream at 320 °C under identical reaction conditions. The catalyst was initially active for the methanation reaction for up to 15 h, after which the selectivity for CH4 declined. Correspondingly, the C4+ selectivity increased after 15 h of time-on-stream, indicating a shift in the product distribution toward longer-chain hydrocarbons. This trend suggests that the catalyst undergoes gradual activation or restructuring under reaction conditions, which enhances chain growth over time. The increase in C4+ products may be attributed to the stabilization of the active sites and suppression of methane or light hydrocarbon formation.

Biochemistry & Molecular Biology↗
DOE OSTI2025

A Novel Protection Scheme for Unbalanced Faults in Inverter Dominated Networks: A Computationally Efficient Algorithm for Entry-Level Relays

Microgrids are now a common practice in distribution systems to increase resilience and reliability. However, microgrid protection remains a critical challenge, considering its requirement to operate in both grid connected and islanded, and the variability in fault characteristics under each mode of operation. This paper presents unbalanced power (S unb ) based fault detection algorithm, which considers local voltage and current unbalances to determine faults in the system. S unb is a computationally efficient fault detection algorithm that is suitable for implementation in the programmable logic of entry level protective relays. In addition, the difference in current and voltage unbalance (D n ) is used to determine the fault type. The proposed method demonstrates high sensitivity and selectivity for line-to-ground (LG), line-to-line (LL), and double line-to-ground (LLG) faults, representing the most common faults in distribution systems. It also allows relay coordination with upstream and downstream protection devices in both island and grid connected operation, while preserving grading margins. The same pickup and time multiplier settings of a particular relay for both modes of operation eliminates the need for adaptive settings, which rely on communication networks. Validation was performed with a hardware-in-the-loop (HIL) setup using Typhoon HIL real time simulator interfaced with three entry-level, SEL 751 relays. Results confirmed the algorithm’s ability to discriminate fault conditions, and determine the fault type under both operating modes, maintain fast detection times, and ensure proper protection coordination.

fault classification↗
DOE OSTI2026

Software Validation Work With The ZPPR-15 Data

The analysis activities for fast reactors involve using many different pieces of software that are relied upon for their predictive capabilities. For this software to be considered reliable, documented proof that the predictions of the software are accurate is required. In this manuscript, the validation work that covers some of the Argonne software used in fast reactor design activities is discussed and displayed. This validation work includes neutron and gamma flux distributions, reaction rate distributions, and reactivity worth. In an ideal world, a reactor development program would have access to a comprehensive set of experimental facilities to help inform the design aspects of the reactor itself. While thermal-hydraulics experiments, and to a limited degree mechanical experiments, can be carried out today for validation needs, neutronics related experimental facilities are rather impractical because of the lack of experimental facilities. Given the desired time table for construction of new reactors, the reconstitution or creation of new neutronic experimental facilities is untenable and thus those reactor development programs must rely upon any available experimental measurements that are qualitatively similar to the design. While a methodology has been proposed to assess the similarity between the past experimental measurements and the reactor itself, that aspect is beyond the scope of this manuscript. In this manuscript, the focus is entirely placed on the analysis results for a series of experiments carried out at the ZPPR facility in Idaho in the mid-1980s. In this regard, this manuscript only shows the validation of the stated neutronics software for specific loadings of the ZPPR reactor. Because of the fuel form, its proposed enrichment, and the material content of the reactor core, the ZPPR-15 experiments were identified as potential validation data for the reactor. The ZPPR-15 experiments were intended as mockups of a 330 MWe Integral Fast Reactor program which was a follow on program to the Clinch River Breeder Reactor. In the ZPPR-15 series of experiments, measurements of the neutron spectrum, control rod worth, sodium void worth, foil reaction rate distributions, Doppler worth of heated samples, gamma dose, and axial expansion worth were all carried out and published. In many cases, these reactivity coefficients are good candidates to validate the reactivity coefficient calculation scheme used by the analysis software and included in the safety analysis activities of fast reactor development projects today. This manuscript discusses the modeling methodology and accuracy of the calculated experimental results using the LANL software MCNP and the ANL software package ARC (Argonne Reactor Codes). As will be shown, for many of the experimental measurements, the two software packages are found to be good predictive analysis tools for those experiments. In other cases, problems with the analysis methodology or underlying cross section data are exposed which indicates where predictive analysis is not as reliable. Finally, in some of the measurements the conclusion is reached that the experimental measurement cannot be reproduced with the analysis software as it is simply too difficult.

Aliberti, Gerardo↗
DOE OSTI2025

Wide-ranging predictions of new stable compounds powered by recommendation engines

The computational search for new stable inorganic compounds is faster than ever, thanks to high-throughput density functional theory (DFT). However, stable compound searches remain highly expensive because of the enormous search space and the cost of DFT calculations. To aid these searches, recommendation engines have been developed. We conduct a systematic comparison of the performance of previously developed recommendation engines, specifically ones based on elemental substitution, data mining, and neural network prediction of formation enthalpy. After identifying ways to improve the recommendation engines, we find the neural network to be superior at recommending stable Heusler compounds. Armed with improved recommendation engines, we identify tens of thousands of compounds that are stable at zero temperature and pressure, now available in the Open Quantum Materials Database. We summarize this diverse pool of compounds, including the elusive mixed anion compounds, and two of their many applications: thermoelectricity and solar thermochemical fuel production.

Science & Technology - Other Topics↗
DOE OSTI2023

Core Model Proposal #359: Hydrogen and Transportation Technology Update

This core model proposal updates modeling structures, key technology assumptions, and data sources for a detailed representation of hydrogen in GCAM’s energy system, including production, transmission and distribution, and consumption in hydrogen end-use sectors (buildings, transportation, industry).

08 HYDROGEN↗
DOE OSTI2024

Phase stability in the Hf-N and Zr-N systems

Hf and Zr nitrides are promising compounds for many technologically important areas, including high-temperature structural applications, quantum computing, and solar and optical applications. Here, this article reports on a comprehensive first-principles statistical mechanics study of phase stability in the Hf-N and Zr-N binary systems. A high solubility of nitrogen in the hcp forms of Hf and Zr is predicted. The rocksalt forms of HfN and ZrN can also tolerate a high degree of off-stoichiometry through the introduction of nitrogen and metal vacancies. The Hf-N binary favors a family of stacking faulted parent crystal structures at intermediate nitrogen concentrations that host a unique form of short-range order among nitrogen interstitials and vacancies. These phases can accommodate some degree of configurational entropy and remain ordered to temperatures as high as 1200 K.

Monte Carlo methods↗
DOE OSTI2026

Final Report: A Multi-Channel Fusion Product

The goal of this project was to measure charged fusion products from the d(d,p)t reaction in MAST-U plasmas as a function of time and position with good energy resolution using a system of up to six charged particle detectors. The data from this new diagnostic will make it possible to determine the neutral beam ion density profile as a function of R, z, and t with reduced model dependency and contribute new information to a global analysis of fast ion diagnostic data needed for the determination of the fast ion distribution function (velocity space tomography).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

A Tutorial on Bayesian analysis of linear shock compression data

Gas gun and other shock compression experiments often produce shock wave velocity measurements that are linearly associated with particle velocity. Traditionally, this empirical relationship is quantified with a single Hugoniot curve that is estimated using least squares regression. However, for downstream modeling and simulation tasks, it is often more useful to have multiple Hugoniot curves in the pressure–volume plane that are consistent with the data. We employ Bayesian uncertainty quantification methods as a framework for propagating measurement uncertainty through to model parameters and predictions. Specifically, this Tutorial shows how to sample multiple Hugoniot curves in the pressure–volume plane that are consistent with the shock wave-particle velocity measurements in a two-step Bayesian approach. First, we obtain an analytical expression for the posterior distribution of the linear model parameters using Bayesian linear regression. Second, we propagate samples from the posterior distribution through the Rankine–Hugoniot equations to yield Hugoniot curves in the pressure–volume plane. The procedure is demonstrated with publicly available data on argon, copper, and nickel, and compared against bootstrapping and linear regression. The Bayesian procedure is shown to be interpretable, computationally inexpensive, and less sensitive than an alternative bootstrapping approach to the removal of the point in the copper dataset that has the largest particle velocity. As a Tutorial on Bayesian methodology for the shock compression community, we provide several derivations and explanations that make this paper self-contained, and make all code and data available at github.com/llnl/BALSCD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Weak, shallow, dry convection over Angola increases offshore stratocumulus cloud droplet number concentrations

Boundary-layer cloud interactions involving shortwave-absorbing aerosols remain one of the least understood aerosol influences on climate. Here, we find the highest stratocumulus cloud droplet number concentrations over the southeast Atlantic occur when agricultural fires coincide with synoptically-weakened surface warming over Angola, occurring June-early August. Dry convection fills a shallow continental boundary layer with smoke, and a nighttime (local solar time 2-9) land breeze transports the aerosol into the marine boundary layer. Offshore aerosol transport is strengthened by low-level easterlies from a continental pressure high southeast of Angola. Simultaneously, the South Atlantic subtropical high is weaker, allowing extensive dispersal of aerosol offshore into the boundary layer, obscuring cloud brightening from shipping. Meteorological co-variation at synoptic scales compensates for cloud brightening by the smoke. Outgoing shortwave radiation increases by 15–20% of the monthly mean in June and July when offshore droplet numbers are less but the stratocumulus deck is more developed.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Ammonolysis with N 2 -diluted NH 3 suppresses Ta( IV ) defects in BaTaO 2 N and enhances photocatalytic water oxidation

BaTaO 2 N stands out among oxynitride photocatalysts because of its ability to capture visible light and to drive the photoelectrochemical water oxidation reaction. However, its solar energy conversion performance is limited by electron–hole recombination at Ta( IV ) defects in the material. These defects are formed by overreduction of the Ta(v) oxide precursor by excess ammonia under the high temperature conditions during ammonolysis. Here we show for the first time that Ta( IV ) defect concentrations can be lowered by conducting the ammonolysis reaction in mixed NH 3 /N 2 gas. The obtained BaTaO 2 N samples crystallize in the cubic CaTiO 3 structure type and form 200–300 nm faceted nanocrystals, based on X-ray diffraction, scanning electron microscopy, and HRTEM. Electron paramagnetic resonance spectra observe the Ta( IV ) defects at g = 1.999 and confirm an 11-fold reduction for the product synthesized in mixed (0.13 : 1.0 vol) NH 3 /N 2 gas, equivalent to 1.14 × 10 16 cm −3 Ta( IV ) ions. This optimized BaTaO 2 N has nearly twice the photocatalytic oxygen evolution activity (AQE of 6.78% at 400 nm) of a reference material made with 1.0 atm ammonia and 78% higher photoelectrochemical water oxidation photocurrent (0.9 mA cm −2 at 1.23 V vs. RHE) under simulated sunlight. According to X-ray photoelectron spectroscopy, remaining Ta( IV ) defects are concentrated in the surface region of the BaTaO 2 N particles, where >50% of all Ta ions are found in the +4 oxidation state. This surface Ta( IV ) population can be directly observed in Vibrating Kelvin Probe Surface Photovoltage Spectra (VK-SPV) via its 1.2–1.4 eV photovoltage onset. Here, it suggests that the surface Ta( IV ) ions contribute empty d-states 0.5–0.7 eV below the BaTaO 2 N conduction band edge. These findings highlight how the energetics and concentrations of Ta( IV ) defects influence the photoelectrochemical water oxidation ability of BaTaO 2 N. Additionally, the work establishes ammonolysis with diluted NH 3 as a new tool to minimize defects in BaTaO 2 N and to raise its solar energy conversion efficiency toward its theoretical limit. Because of its simplicity, the reduced ammonia pressure strategy will likely be applicable to other oxynitrides, which generally suffer from overreduction problems during ammonolysis.

Salmanion, Mahya [University of California, Davis,↗
DOE OSTI2024

Exciton Transport in Perovskite Materials

Halide perovskites have emerged as promising materials for a wide variety of optoelectronic applications, including solar cells, light‐emitting devices, photodetectors, and quantum information applications. In addition to their desirable optical and electronic properties, halide perovskites provide tremendous synthetic flexibility through variation of not only their chemical composition but also their structure and morphology. At the heart of their use in optoelectronic technologies is the interaction of light with electronic excitations in the form of excitons. This review discusses the properties and behavior of excitons in halide perovskite materials, with a particular emphasis on low‐dimensional perovskites and the effects of nanoscale morphology on excitonic behavior. The basic theory of excitonic energy migration in semiconductor nanomaterials is introduced, and novel observations in halide perovskite nanomaterials that have evolved our current understanding are explored. Lastly, many important questions that remain unanswered are presented and exciting emerging directions in low‐dimensional perovskite exciton physics are discussed.

2D materials↗
DOE OSTI2025

Environmental drivers of spatial variation in tropical forest canopy height: Insights from NASA’s GEDI spaceborne LiDAR

Forest canopy height is a fundamental ecosystem property—influencing patterns of forest carbon storage and forest ecosystem responses to climate variability and change. Previous studies have analyzed environmental drivers influencing spatial variation in canopy height at landscape-to-regional scales; however, far less is known about the environmental determinants underlying regional and global scale variation in forest canopy height. Using the canopy height metrics products from Global Ecosystem Dynamics Investigation (GEDI), a space-borne Light Detection and Ranging (LiDAR) instrument specifically designed to characterize forest structure, we analyze the environmental correlates of spatial variation of global tropical forest canopy height. Our study demonstrates that climate, topography, and soil properties account for 75% of the variation in tropical forest canopy height. Elevation, dry season length, and solar radiation are the most important drivers in determining canopy height both locally and regionally. These results emphasize the vulnerability of tropical forest structure to ongoing changes in the earth’s climate and provide a valuable empirical baseline for tropical forest management.

Science & Technology - Other Topics↗
DOE OSTI2024

Improved constraints on hematite refractive index for estimating climatic effects of dust aerosols

Abstract Uncertainty in desert dust composition poses a big challenge to understanding Earth’s climate across different epochs. Of particular concern is hematite, an iron-oxide mineral dominating the solar absorption by dust particles, for which current estimates of absorption capacity vary by over two orders of magnitude. Here, we show that laboratory measurements of dust composition, absorption, and scattering provide valuable constraints on the absorption potential of hematite, substantially narrowing its range of plausible values. The success of this constraint is supported by results from an atmospheric transport model compared with station-based measurements. Additionally, we identify substantial bias in simulating hematite abundance in dust aerosols with current soil mineralogy descriptions, underscoring the necessity for improved data sources. Encouragingly, the next-generation imaging spectroscopy remote sensing data hold promise for capturing the spatial variability of hematite. These insights have implications for enhancing dust modeling, thus contributing to efforts in climate change mitigation and adaptation.

Environmental Sciences & Ecology↗
DOE OSTI2024

Enhanced Hydrogen Evolution Catalysis of Pentlandite due to the Increases in Coordination Number and Sulfur Vacancy during Cubic‐Hexagonal Phase Transition

Abstract The search for new phases is an important direction in materials science. The phase transition of sulfides results in significant changes in catalytic performance, such as MoS 2 and WS 2 . Cubic pentlandite [cPn, (Fe, Ni) 9 S 8 ] can be a functional material in batteries, solar cells, and catalytic fields. However, no report about the material properties of other phases of pentlandite exists. In this study, the unit‐cell parameters of a new phase of pentlandite, sulfur‐vacancy enriched hexagonal pentlandite (hPn), and the phase boundary between cPn and hPn are determined for the first time. Compared to cPn, the hPn shows a high coordination number, more sulfur vacancies, and high conductivity, which result in significantly higher hydrogen evolution performance of hPn than that of cPn and make the non‐nano rock catalyst hPn superior to other most known nanosulfide catalysts. The increase of sulfur vacancies during phase transition provides a new approach to designing functional materials.

Chemistry↗
DOE OSTI2024

Alignments in the orientation of radio jets from AGN and their host galaxies

It is well established that active galactic nuclei (AGNs) play an important role in the evolution of galaxies. These AGNs can be linked to the accretion processes onto massive black holes and past merger events in their host galaxies, which may lead to different alignments of the jets with respect to the host galaxies. This paper presents a study of the position angle (PA) differences between radio and optical images of radio-AGNs based on the second data release (DR2) of the Low Frequency Array (LOFAR) Two-Meter Sky Survey (LoTSS), theKarl G. JanskyVery Large Array Faint Images of the Radio Sky at Twenty-Centimeters Survey (FIRST), the Dark Energy Spectroscopic Instrument (DESI) Legacy Imaging Surveys, and the Sloan Digital Sky Survey (SDSS). We assessed PA measurement biases in the data and classified the radio-AGNs based on the radio luminosity and infrared colour from the Wide-field Infrared Survey Explorer (WISE). This resulted in the largest sample of radio AGNs with reliable radio and optical PA measurements published to date, with a total of 3682 AGNs. The PA difference (dPA) distributions for the radio-AGN sample show a prominent minor-axis alignment tendency. Based on some simple assumptions, we simulated the projection effect to estimate the intrinsic jet-galaxy alignment. The observed dPA distribution can be well described by a two-component jet-alignment model in which one component is more aligned with the minor axis of the host galaxy than the other. The fitting results indicate that the jet alignment is dependent on radio luminosity and the shape of the host galaxies, with the jets being more likely to be aligned with the minor axis of the galaxy for lower radio luminosity and for optically more elongated radio-AGNs. The minor-axis alignment of the entire sample may suggest a coherent accretion model present in most AGN host galaxies, while a considerable number of luminous radio-AGNs with massive host galaxies might have undergone accretion – according to the chaotic model – or past merger events.

Astronomy & Astrophysics↗
DOE OSTI2024

RMCProfile7 : reverse Monte Carlo for multiphase systems

This work introduces a completely rewritten version of the programRMCProfile(version 7), big-box, reverse Monte Carlo modelling software for analysis of total scattering data. The major new feature ofRMCProfile7is the ability to refine multiple phases simultaneously, which is relevant for many current research areas such as energy materials, catalysis and engineering. Other new features include improved support for molecular potentials and rigid-body refinements, as well as multiple different data sets. An empirical resolution correction and calculation of the pair distribution function as a back-Fourier transform are now also available.RMCProfile7is freely available for download at https://rmcprofile.ornl.gov/.

Chemistry↗
DOE OSTI2026

Time-Resolved Neutron Imaging for Hydrogen Uptake in Subsurface Lithologies

Geologic hydrogen production and underground storage are increasingly important for meeting rising energy demands while providing clean-combustion advantages. However, hydrogen’s high diffusivity and propensity for leakage through porous media necessitate direct evaluation of its transport behavior in subsurface materials. Whereas X-ray microcomputed tomography (μCT) studies often employ contrast agents or surrogate gases, this study leverages neutron transmission radiography/CT to observe hydrogen migration in situ. This work represents the first demonstration of real-time neutron radiography of hydrogen migration in reservoir and caprock lithologies. Cylindrical cores of Indiana limestone, Amherst Gray sandstone, and Tumey shale were subjected to constant-pressure hydrogen charging and scanned in real time using high-resolution neutron radiography. Results indicate immediate hydrogen infiltration in sandstone and limestone, with homogeneous distribution detected throughout their pore structure. In contrast, hydrogen remained largely absent from fine-grained shale under the same pressure, except in an apparently localized fracture zone, where neutron signatures confirmed the presence of hydrogen. Subsequent neutron CT of the sandstone sample, using image subtraction against an uncharged reference, corroborated hydrogen distribution patterns. Even under lowpressure, single-phase conditions, distinct neutron imaging signatures of hydrogen were achieved. These preliminary findings underscore the potential of neutron imaging for advancing subsurface hydrogen migration research.

08 HYDROGEN↗
DOE OSTI2025

3D Printing of Polyelectrolyte Complex-Integrated Photocurable Hydrogel Resins

In this study, we developed a photocurable hydrogel resin incorporating a polyelectrolyte complex (PEC) for 3D printing. Acrylamide-based monomers were formulated with varying PEC contents (0–15 wt %) in an aqueous KBr medium to fabricate patterned porous hydrogel structures. The morphology of printed hydrogels was characterized by field-emission scanning electron microscopy and energy-dispersive X-ray spectroscopy. Notably, the PEC5 and PEC10 formulations exhibited optimal thermal stability and compressive properties, attributed to the homogeneous distribution of PEC domains within the hydrogel matrix. Furthermore, dye adsorption experiments demonstrated excellent removal efficiency, highlighting the potential of PEC-containing hydrogels for environmental remediation applications, particularly in the treatment of dye-contaminated wastewater.

Yang, Jinchul [University of Tennesse Knoxville]↗