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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 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Mesoscale modeling to inform Bison models of accident tolerant fuel concepts

U 3 Si 2 and doped UO 2 have been under investigation in recent years as potential accident-tolerant fuel concepts. In this report, lower-length scale studies of these fuel concepts carried out during Fiscal Year 2020 are detailed. U 3 Si 2 is a potential accident-tolerant fuel that shows promise due to its high thermal conductivity and higher uranium density relative to UO 2 . However, its swelling and fission gas release behavior in light water reactor (LWR) conditions is relatively unknown. To provide mechanistic insight and determine parameters for engineering-scale fuel performance modeling of pellet-form U 3 Si 2 , phase-field simulations of the growth, interconnection, and venting of intergranular fission gas bubbles were performed. The fractional coverage of the grain boundary and the fraction of bubble area that is vented were calculated as a function of time. From the simulation data, the fractional grain boundary coverage at saturation, an important parameter needed in engineering-scale modeling of swelling and fission gas release, was determined. Multiple simulations were run to determine the uncertainty in the calculated value. The effect of model assumptions and input parameters that are not well known was evaluated. Simulation results are compared to related theoretical and computational work. Based on the simulation results, a value of 0.60 for the fractional grain boundary coverage at saturation is recommended for U 3 Si 2 fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Neuromorphic Information Processing by Optical Media

Classification of features in a scene typically requires conversion of the incoming photonic field int the electronic domain. Recently, an alternative approach has emerged whereby passive structured materials can perform classification tasks by directly using free-space propagation and diffraction of light. In this manuscript, we present a theoretical and computational study of such systems and establish the basic features that govern their performance. We show that system architecture, material structure, and input light field are intertwined and need to be co-designed to maximize classification accuracy. Our simulations show that a single layer metasurface can achieve classification accuracy better than conventional linear classifiers, with an order of magnitude fewer diffractive features than previously reported. For a wavelength λ, single layer metasurfaces of size 100λ x 100λ with aperture density λ -2 achieve ~96% testing accuracy on the MNIST dataset, for an optimized distance ~100λ to the output plane. This is enabled by an intrinsic nonlinearity in photodetection, despite the use of linear optical metamaterials. Furthermore, we find that once the system is optimized, the number of diffractive features is the main determinant of classification performance. The slow asymptotic scaling with the number of apertures suggests a reason why such systems may benefit from multiple layer designs. Finally, we show a trade-off between the number of apertures and fabrication noise.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

A rapid heating and high magnetic field thermal analysis technique

Abstract A new thermal analysis technique is described that allows measurements to be performed on bulk samples at extreme heating and cooling rates and in high magnetic fields. High heating rates, up to 1000 °C min −1 , are achieved through electromagnetic induction heating of a custom-built apparatus fitted with commercial thermal analysis heads and sensor. Rapid cooling rates, up to 100 °C min −1 , are enabled by gas quenching and the small thermal mass of the induction furnace. The custom apparatus is designed to fit inside a superconducting magnet capable of fields up to 9 Tesla. This study demonstrates that the instrument is capable of collecting accurate thermal analysis data in high magnetic fields and rapidly acquiring data for dynamic processes. While the full potential of the technique is still unrealized, currently, it can provide insight into phenomena at time scales relevant to heat treatment in many industrial processes and into little understood effects of high magnetic field processing.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Investigation of the Effect of Framework Flexibility on Adsorption in SIFSIX-3-Cu using a Machine-Learned Force Field

Metal-organic frameworks (MOFs) are a promising class of adsorbents. The performance of MOF sorbents relies on high selectivity and low regeneration energy. This work focuses on the use of machine learned force fields (MLFFs) to model adsorption in a flexible MOF, SIFSIX-3-Cu. A DeePMD-based MLFF was trained to reproduce DFT (PBE+D3) energies, forces, and stresses, using an iterative sampling scheme combining sampling based on molecular dynamics, Monte Carlo, and geometry optimization to capture both attractive and repulsive regions of the potential energy surface. Flexibility of the MOF was explicitly included in this model. Hybrid Monte Carlo/molecular dynamics (MC/MD) simulations using the MLFF predicted adsorption isotherms in good agreement with experimental data for a range of pressures (40 Pa – 104 Pa) in contrast to rigid models, which overpredict CO2 adsorption at low pressures. The improvement was the result of a description of the variability of fluorine-fluorine diagonal distances at adsorption sites. This detailed description of flexibility afforded by the MLFF resulted in more accurate predictions adsorption isotherms when compared to the experimentally measured values. These results underscore the importance of including framework flexibility when modeling adsorption phenomena in MOFs, particularly for low pressure applications and provide a robust procedure for training MLFF models for MOFs.

Atomistic Simulation↗
DOE OSTI2020

Comparison of Numerical Methods for Modeling the Wave Field Effects Generated by Individual Wave Energy Converters and Multiple Converter Wave Farms

This numerical study compares the wave field generated by the spectral wave action balance code, SNL-SWAN, to the linear-wave boundary-element method (BEM) code, WAMIT. The objective of this study is to assess the performance of SNL-SWAN for modeling wave field effects produced by individual wave energy converters (WECs) and wave farms comprising multiple WECs by comparing results from SNL-SWAN with those produced by the BEM code WAMIT. BEM codes better model the physics of wave-body interactions and thus simulate a more accurate near-field wave field than spectral codes. In SNL-SWAN, the wave field’s energy extraction is modeled parametrically based on the WEC’s power curve. The comparison between SNL-SWAN and WAMIT is made over a range of incident wave conditions, including short-, medium-, and long-wavelength waves with various amounts of directional spreading, and for three WEC archetypes: a point absorber (PA), a pitching flap (PF) terminator, and a hinged raft (HR) attenuator. Individual WECs and wave farms of five WECs in various configuration were studied with qualitative comparisons made of wave height and spectra at specific locations, and quantitative comparisons of the wave fields over circular arcs around the WECs as a function of radial distance. Results from this numerical study demonstrate that in the near-field, the difference between SNL-SWAN and WAMIT is relatively large (between 20% and 50%), but in the far-field from the array the differences are minimal (between 1% and 5%). The resultant wave field generated by the two different numerical approaches is highly dependent on parameters such as: directional wave spreading, wave reflection or scattering, and the WEC’s power curve.

16 TIDAL AND WAVE POWER↗
DOE OSTI2020

Understanding lead halide perovskites

It has been ten years since research on lead halide perovskites (LHPs) took off spectacularly and expanded into one of the most active fields today in chemistry, physics, materials science, and engineering. There is no doubt that the rapid growth of this field has been fueled by the exceptional performance of this class of materials in solar cells, light emitting devices, and other electronic, optoelectronic, and photonic devices. Such application oriented advance has been accompanied by major development in mechanistic understanding. Growing mechanistic studies on LHPs have revealed structure–property relationships including, among others, structural instability, unique defect chemistry, dynamic disorder and anharmonicity of phonons, local symmetry breaking, efficient screening of charge carriers in large polaron formation, and the Rashba effect due to spin–orbital coupling and the presence of local electric fields. This special issue collects the cutting edge of our understanding of why LHPs work and what lessons LHPs have taught us about structure and dynamics, in general.

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

Effective Selective Area Doping for GaN Vertical Power Transistors Enabled by Innovative Materials Engineering

GaN vertical power transistors have emerged as promising candidates for future high efficiency high power electronic applications, with the potential to outperform conventional GaN lateral power devices in terms of power, breakdown, and avalanche characteristics. However, the development of current GaN vertical power transistors is seriously hindered by the poor materials performance of selective area doped p-n junctions. A mechanistic understanding of these fundamental materials issues is essential in order to achieve high performance selective area doped p-n junctions and consequently to advance the GaN vertical power transistor technology. To address this challenge, we carried out a comprehensive research program that advance fundamental knowledge in the selective area doping for GaN materials, and which will lead to the development of high performance GaN vertical power transistors. First, we developed innovative fabrication processes, including novel surface etching, surface passivation, and metalorganic chemical vapor deposition (MOCVD) growth, which provided enhanced opportunities for solving the unique challenges of selective area doping in GaN materials. Second, we performed a fundamental materials study using powerful characterization methods including transmission electron microscopy (TEM), ultraviolet (UV-), x-ray and angle-resolved photoelectron spectroscopy (UPS/XPS/ARPES), electron holography, and cathodoluminescence (CL); Third, we investigated several related issues, including Mg incorporation, polarization effects in carrier transport, and non-ideal material effects, which have rarely been explored so far. At the end of this project, we successfully demonstrated (1) fundamental understanding of selective area etching, regrowth, and doping of GaN, and associated knowledge on defects, interface, and breakdown properties. (2) Effective etch and regrowth processing recipes to achieve etch/regrowth GaN p-n diodes with very low leakage of 3.5 nA at 600 V, which meets the ARPA-E target. (2) High performance vertical GaN p-n didoes and vertical junction termination extension (JTE) devices with breakdown voltage of ~ 2 kV, and breakdown electric field of ~ 3.5 MV/cm, which are close to the performance limit of GaN. The successful outcome has resulted in new fundamental understandings in the selective area doping and regrowth process for GaN, which will lead to groundbreaking GaN vertical transistors for high performance next generation power electronics.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Reservoir Dynamics in Proposed Operational Scenarios Where CO 2 -EOR Fields are Transitioned From CO 2 -Flood Enhanced Oil Recovery to Dedicated Carbon Storage: A Field Case Study

This study models the transition of CO 2 -enhanced oil recovery (CO 2 -EOR) fields to dedicated carbon storage using a generalized reservoir model informed by real field data, SACROC. Through scenario-based simulations, the work evaluates how reservoir depletion levels, boundary conditions, fluid properties, and domain size affect pressure buildup, CO 2 plume migration, and long-term containment performance. The results inform practices for repurposing oil fields into reliable CO 2 storage sites.

02 PETROLEUM↗
DOE OSTI2024

A bending test protocol for characterizing the mechanical performance of flexible photovoltaics

Flexible photovoltaics (PV) represents a promising research field with great potential for wearable, portable, and indoor applications. Significant progress has been made in recent years, with flexible emerging PV reporting power conversion efficiency (PCE) over 24%. Yet, there is a need for a unifying protocol to assess PV performance, compare research results, and evaluate the state- of-the-art achievements in flexible PV. In this paper, a consensus protocol is presented for measuring PCE over 1,000 bending cycles under 1% strain. Moreover, several good practice guidelines are proposed including bending procedures, flexibility testing with and without encapsulation, and ambient conditions during testing (e.g., temperature, humidity, illumination). Notably, the importance of uniform application of bending radius and the testing of parallel and perpendicular orientations of bending axis with respect to the direction of the electric current are emphasized. These recommendations aim to promote consistency in device comparison and allow for better reproducibility.

Fukuda, Kenjiro↗
DOE OSTI2024

Direct Synthesis of Layer-Tunable and Transfer-Free Graphene on Device-Compatible Substrates Using Ion Implantation Toward Versatile Applications

Direct synthesis of layer-tunable and transfer-free graphene on technologically important substrates is highly valued for various electronics and device applications. State of the art in the field is currently a two-step process: a high-quality graphene layer synthesis on metal substrate through chemical vapor deposition (CVD) followed by delicate layer transfer onto device-relevant substrates. Here, we report a novel synthesis approach combining ion implantation for a precise graphene layer control and dual-metal smart Janus substrate for a diffusion-limiting graphene formation to directly synthesize large area, high quality, and layer-tunable graphene films on arbitrary substrates without the post-synthesis layer transfer process. Carbon (C) ion implantation was performed on Cu–Ni film deposited on a variety of device-relevant substrates. A well-controlled number of layers of graphene, primarily monolayer and bilayer, is precisely controlled by the equivalent fluence of the implanted C-atoms (1 monolayer ~4 × 10 15 C-atoms/cm 2 ). Upon thermal annealing to promote Cu-Ni alloying, the pre-implanted C-atoms in the Ni layer are pushed toward the Ni/substrate interface by the top Cu layer due to the poor C-solubility in Cu. As a result, the expelled C-atoms precipitate into a graphene structure at the interface facilitated by the Cu-like alloy catalysis. After removing the alloyed Cu-like surface layer, the layer-tunable graphene on the desired substrate is directly realized. The layer-selectivity, high quality, and uniformity of the graphene films are not only confirmed with detailed characterizations using a suite of surface analysis techniques but more importantly are successfully demonstrated by the excellent properties and performance of several devices directly fabricated from these graphene films. Molecular dynamics (MD) simulations using the reactive force field (ReaxFF) were performed to elucidate the graphene formation mechanisms in this novel synthesis approach. With the wide use of ion implantation technology in the microelectronics industry, this novel graphene synthesis approach with precise layer-tunability and transfer-free processing has the promise to advance efficient graphene-device manufacturing and expedite their versatile applications in many fields.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Palladium/Zeolite Low Temperature Passive NOx Adsorbers (PNA): Structure-Adsorption Property Relationships for Hydrothermally Aged PNA Materials

Zeolites with different framework structures (SSZ-13, ZSM-5, BEA) but similar Si/Al ratios and Pd loading (~1 wr%) were synthesized and evaluated as low temperature passive NOx adsorbers (PNA). These materials exhibit high NOx adsorption efficiency with atomically dispersed Pd the active adsorption site. Hydrothermal aging at 750 ºC for 16 hours in the presence of 10% water vapor in air resulted in the formation of PdO nanoparticles in all three samples as evidenced by high energy XRD. Hydrothermal aging of the small-pore Pd/SSZ-13 (Si/Al = 6), which contain ~100-90% atomically dispersed palladium ions, decreases its PNA performance only by ~10-20%. High-field solid state 27Al NMR studies on the fresh and aged samples substantiate dealumination and significant changes in the distribution of Al (and thus, Bronsted acid) sites after hydrothermal aging. FTIR measurements with NO probe molecule and titration of Bronsted acid sites with nitrosyl (NO+) ions further corroborate the 27Al NMR data. Because framework aluminum atoms are the anchoring sites for atomically dispersed Pd ions, their elution from the framework causes the loss of active atomically dispersed Pd species. Furthermore, with the aid of HAADF-STEM imaging and synchrotron XRD studies, we further confirm and visualize the fate of these Pd species – they agglomerate into PdO nanoparticles on the external surface of zeolite. Consequently, these changes lead to the decrease in PNA performance of these materials after hydrothermal aging. The thus formed agglomerates cannot be re-dispersed back to their ionic state due to the loss of framework Al T-sites and/or inherent stability of such large PdO particles. Our study clearly demonstrates that, unlike in previous studies that found increased PNA performance upon HTA , high temperatures hydrothermal aging of PNA materials that contain atomically dispersed Pd initially, results in a decrease in NOx storage efficiency due mostly to the formation of PdO agglomerates. However, we also highlight the high hydrothermal stability of predominantly atomically dispersed 1-3 wt% Pd/SSZ-13 (Si/Al = 6), whose performance decreases only marginally after prolonged hydrothermal aging at 750 ºC. Overall, this study shows that hydrothermally stable passive NOx materials can be prepared using small-pore SSZ-13 zeolite.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Strong-field Driven Sub-cycle Band Structure Modulation and Dephasing Control

In this work, we present measurements of ultrafast electric-field observables in magnesium oxide using a non-resonant nonlinear optical interaction. Using field observables, we show that strong laser fields modulate the band structure on sub-cycle timescales, thereby altering the material’s nonlinear optical response. We perform time-dependent perturbation theory calculations using a field-dependent dispersion relation and semiconductor Bloch equation calculations, both of which agree with experimental observations. Furthermore, we extract pulse decay times from the real-time signal electric field envelope and show sub-cycle control of dephasing times. Our work offers a new perspective on strong-field-driven electron dynamics in solids through electric-field observables. The demonstrated attosecond modulation of the nonlinear response could have important implications for quantum light generation and quantum spectroscopy using nonlinear optical processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Development of Nanocomposite Coatings for Future Large-Scale Time Projection Chambers

In the context of this award we tested the performance of thin high-resistivity coatings for their potential usage as field shaping systems in future large scale xenon Time Projection Chambers (TPC). A successful implementation of such thin coatings would likely simplify the design of potential future detectors, allowing to overcome some of the challenges observed with traditional systems constituted by massive discrete electrodes. We studied a wide range of materials and characterized their optical and electrical performances as functions of temperature and wavelength. The measurement campaign indicated that uniform coatings covering the full PTFE substrate (usually used as reflector in LXe TPCs) impact too severely on the light collection performance of such detectors when used with deep UV light. Despite tuning the composition and thicknesses of nanocomposite coatings, we were not able to identify a single coating, properly working at LXe temperature, that would simultaneously fulfill the resistance and optical requirements. Following the risk mitigation strategy identified in the proposal we moved the focus of the R&D to identify proper materials that, when coated with grid-like patterns on PTFE, would not alter meaningfully its optical properties (with respect to bare PTFE panels) but would still serve as effective field shaping systems, properly containing the drift field in TPC detectors. Among the various materials we identified germanium as the most promising one, providing a good adhesion to PTFE and the proper range of sheet resistivity. The Ge-patterned coating tested within a small scale LXe TPC showed good performance as a field shape system and, as desired, did not reduce the detector light yield. These results are encouraging and such technology should further be investigated as a potential alternative to more traditional field shaping electrodes. Incidentally, in the context of this R&D, we stumbled upon an unexpected behavior suggesting that some of the treatments performed on the PTFE panels, in preparation of the coatings, meaningfully boosted the PTFE reflectivity. The most probable candidate is the O2 plasma cleaning procedure. This hypothesis will be tested in the near future by operating the small scale TPC at UChicago first with regular PTFE panels and then with panels bombarded with O2 plasma (but no coatings). This finding, if confirmed, might open up the possibility of further boosting UV light collection in future large detectors by performing such a treatment on the PTFE surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Phase-field modeling of aging-induced microstructure evolution in pentaerythritol tetranitrate thin films and ramifications for shock initiation

Aging of energetic materials may change performance and affect their safety and reliability, but the relationship between microstructure changes induced by aging and consequent performance changes has not been fully established. This work presents results of phase-field method simulations used to model microstructure evolution of vapor-deposited pentaerythritol tetranitrate (PETN) thin films. Simulated aging is shown to induce grain coarsening and substantial changes of the configuration of porosity in the film: Specifically, we show that porosity tends to concentrate in large pores to a greater degree in aged films, a state that is arrived at by closure or consolidation of small pores. To evaluate the performance of the as-deposited and aged films, we perform two-dimensional hydrocode flyer-film impact simulations that incorporate the phase-field output microstructures directly, permitting us to connect features therein to changes in reactivity, a key metric of energy output for shock initiation. The results demonstrate that declining sensitivity obtained for the simulated aged films can be correlated with the loss of fine-structured pores relatively early in the aging process, while long-term microstructure evolution that gradually alters the shape of large, branching pores is less impactful. Finally, we discuss commonalities and discrepancies between our simulation results and high-throughput initiation experiments on shock initiation of aged PETN thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Empirical thermophotovoltaic performance predictions and limits

Significant progress has been made in the field of thermophotovoltaics, with efficiency recently rising to over 40% due to improvements in cell design and material quality, higher emitter temperatures, and better spectral management. However, inconsistencies in trends for efficiency with semiconductor bandgap energy across various temperatures pose challenges in predicting optimal bandgaps or expected performance for different applications. To address these issues, here we present realistic performance predictions for various types of single-junction cells over a broad range of emitter temperatures using an empirical model based on past cell measurements. Our model is validated using data from different authors with various bandgaps and emitter temperatures, and an excellent agreement is seen between the model and the experimental data. Using our model, we show that in addition to spectral losses, it is important to consider practical electrical losses associated with series resistance and cell quality to avoid overestimation of system efficiency. Here, we also show the effect of modifying various system parameters such as bandgap, above and below-bandgap reflectance, saturation current, and series resistance on the efficiency and power density of thermophotovoltaics at different temperatures. Finally, we predict the bandgap energies for best performance over a range of emitter temperatures for different cell material qualities.

14 SOLAR ENERGY↗
DOE OSTI2025

Millimeter-wave observations of Euclid Deep Field South using the South Pole Telescope: A data release of temperature maps and catalogs

Context. The South Pole Telescope third-generation camera (SPT-3G) has observed over 10,000 square degrees of sky at 95, 150, and 220 GHz (3.3, 2.0, 1.4 mm, respectively) and will significantly overlap the ongoing 14,000 square-degree Euclid Wide Survey. The Euclid collaboration recently released Euclid Deep Field South (EDF-S) observations of 23 square degrees at wide field depths in the first quick data release (Q1). Aims. With the goal of releasing complementary millimeter-wave data and encouraging legacy science, we performed dedicated observations of a 57-square-degree field overlapping the EDF-S. Methods. The observing time totaled 20 days, and we reached noise depths of 4.3, 3.8, and 13.2 $μ$K-arcmin at 95, 150, and 220 GHz, respectively. Results. In this work we present the temperature maps and two catalogs constructed from these data. The emissive source catalog contains 601 objects (334 inside EDF-S) with 54% synchrotron-dominated sources and 46% thermal dust emission-dominated sources. The 5$σ$ detection thresholds are 1.7, 2.0, and 6.5 mJy in the three bands. The cluster catalog contains 217 cluster candidates (121 inside EDF-S) with median mass $M_{500c}=2.12 \times 10^{14} M_{\odot}/h_{70}$ and median redshift $z$ = 0.70, corresponding to an order-of-magnitude improvement in cluster density over previous tSZ-selected catalogs in this region (3.81 clusters per square degree). Conclusions. The overlap between SPT and Euclid data will enable a range of multiwavelength studies of the aforementioned source populations. This work serves as the first step toward joint projects between SPT and Euclid and provides a rich dataset containing information on galaxies, clusters, and their environments.

Archipley, M. [Chicago U., Astron. Astrophys. Ctr.↗
DOE OSTI2022

Experimental performance analysis of a dual source heat pump integrated with thermal energy storage

To mitigate disturbances to the electric grid resulting from the growing penetration of intermittent and decentralized renewable generation, a dual-source (air source and ground source) heat pump (DSHP) integrated with thermal energy storage (TES) was developed. The DSHP can use either ambient air or the shallow subsurface of the ground to provide space heating or space cooling to the building as the conventional heat pump and produce hot/cold water for charging TES. Using dual sources (air and ground) can reduce the required size of the expensive ground heat exchangers while retaining high energy efficiency. During the off-peak period, the DSHP cools/heats the TES with low-cost electricity or overproduced renewable power. The stored cooling/heating energy in the TES is released during peak hours of the electric grid to meet the thermal demands of the building without consuming electricity to run the DSHP. A 2-ton (7 kW) prototype DSHP was developed and integrated with a 50-gallon (189 L) TES tank filled with a phase change material. Field tests were conducted to characterize the performance of the integrated system operating in various operation modes.

Wang, Lingshi↗
DOE OSTI2022

Commissioning and operation in magnetic field of CMS GE1/1 station

In October and November 2021 the CMS Gas Electron Multiplier (GEM) detectors of station GE1/1 were operated for the first time in presence of a magnetic field in CMS. The phenomena observed in this first period led to performing a test on GE1/1 chambers to study their behaviour in presence of a magnetic field ramp. The magnetic field has been created using the Goliath magnet installed in the CERN North Area. In conclusion, the aim of the test is to determine if a magnetic field ramp causes serious problems to the operation of the GEM chambers and to develop a clear set of procedures, that will permit the safe operations of the GEM chambers during a magnetic field ramp.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗