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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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DOE OSTI2026

A Proxy Method to Bridge LCA Data Gaps Using Automated Material Classification and Probabilistic Under-Specification

Life cycle assessments (LCAs) are essential for understanding the environmental impacts of material production. However, gaps in life cycle inventory (LCI) data for material and chemical inputs present a key challenge for LCA practitioners, especially in the early design stages. Strategies for filling in these gaps require additional time and expertise, which can hinder the LCA’s completion. This study combined automatic material classification and probabilistic under-specification to create a time-efficient method to fill material LCI data gaps. To illustrate the proposed method, proxy environmental impact distributions were generated using publicly available material LCI data classified into the ChemOnt chemical taxonomy using the open-source chemical classification software ClassyFire. Input materials with data gaps were then classified into the same taxonomy, where proxy environmental impact values could be selected from the available distributions to quickly fill in any data gaps. Although these methods were applied to classify material production processes available in the Federal LCA Commons and Ecoinvent databases, they can be applied to any LCA database. This study shows that classifying materials by their chemical structure produces taxonomies with increased granularity relative to industrial classification, improving the ability of under-specified proxy data to be used for differentiating the environmental impacts of competing designs.

biological databases↗

DOE OSTI2024

Monte Carlo Explicitly Correlated Second-Order Many-Body Green’s Function Calculations of Semiconductor Band Gaps

A systematically converging series of ab initio, post-density-functional, size-consistent, electron-correlated approximations is desired for predictive computing of felectronic band structures of insulating, semiconducting, and metallic solids. A series that meets all of these desiderata (except the applicability to metals) is ab initio many-body Green's function theory based on Gaussian-type-orbital (GTO) basis sets. Here, its leading-order approximation, the second-order Green's function (GF2) method in the diagonal and frequency-independent approximations with the aug-cc-pVDZ basis set, is applied to the fundamental band gaps of three semiconductors (diamond, silicon, and silicon carbide in the zincblende structure) using cluster models. Corrections are made to the basis-set-incompleteness errors by the explicit-correlation (F12) ansatz (GF2-F12) for the valence band edges. The crystals are modeled as surface-passivated clusters of increasing sizes, whose wave functions are expanded by up to 2709 GTO basis functions. Immense computational costs of these calculations are overcome by the highly scalable stochastic algorithm of the Monte Carlo GF2-F12 method, whose operation cost per state increases only as a cubic power of system size, which has a tiny memory footprint and easily achieves near-perfect parallel efficiency on thousands of CPUs or on hundreds of GPUs. The correlated, F12-corrected highest-occupied and lowest-unoccupied molecular-orbital energy (HOMO-LUMO) gap is 5.78 ± 0.07 eV for C 87 H 76 as compared with the experimental value of the fundamental (indirect) band gap of bulk diamond at 5.48 eV. The correlated, F12-corrected HOMO-LUMO gaps for Si 75 H 76 and Si 32 C 43 H 76 are 2.56 ± 0.15 eV and 3.50 ± 0.12 eV, respectively, which are expected to decrease further with increasing cluster sizes. As a result, the experimental fundamental (indirect) band gaps of bulk silicon and silicon carbide are 1.17 eV and 2.42 eV, respectively.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Controlled Synthesis of SnO 2 Nanocrystals with Tunable Band Gaps

Tin(IV) oxide nanocrystals (SnO 2 NCs) have significant potential in various applications, with their performance closely related to their band gap. The band gap is influenced by the size and shape of the NCs, which can be precisely controlled by adjusting reaction conditions. In this study, we present deliberately designed synthesis protocols to produce high-quality SnO 2 NCs with tunable band gaps using different methods. Key factors affecting the synthesis include control of the oxidizing agent, reaction temperature, solvent selection, and reaction time optimization. The resulting NCs were characterized by using TEM, XRD, XPS, and optical spectroscopy. Notably, SnO 2 NCs synthesized by controlling the oxidizing agent (air injection) in a hot organic solution were smaller in size and exhibited abundant oxygen vacancies. In contrast, extending the reaction time or using ethanol as a solvent in hydrothermal systems facilitated larger spherical or rod-like SnO 2 NCs with fewer oxygen vacancies. Further analysis of the band gap and valence band maximum energy revealed that the abundant vacancies in SnO 2 NCs synthesized with the air-controlled hot organic solution method resulted in a narrower band gap and an upshifted valence band. These synthetic strategies illustrate the potential for deliberately designing SnO 2 NCs with optimized electronic structures for various applications.

band gap↗

NASA NTRSDate not supplied

Flow Physics at a Large Rotor Tip Gap in a Multi-Stage Axial Compressor

The flow physics in a large rotor tip gap in a 1.5-stage axial compressor is investigated in the current study. The flow structure in the rotor tip region is complex with several dominant vortical structures of opposite rotation, resulting in inhomogeneous and highly anisotropic turbulence. Earlier measurements show that eddy viscosity is negative over large parts of the tip region and eddy viscosity varies among stress/strain components. The present study aims to understand how the complex nature of rotor tip leakage flow affects compressor performance when the tip gap size is greater than 4–5% of the rotor span, which is typical of advanced small core engines. Unsteady Reynolds-averaged Navier-Stokes (URANS) and Large Eddy Simulation (LES) techniques are applied to study flow physics in a large rotor tip gap (5.5% of rotor span) in a 1.5-stage axial compressor. Calculated flow fields from the two different approaches are compared with available measurements and examined in detail. LES calculates the pressure rise in the present compressor fairly well, while URANS with a standard two-equation turbulence closure underpredicts the pressure rise by 15-20% of the measured values. The current study shows that URANS with the current turbulence closure produces much higher all-positive eddy viscosity in the tip-gap region compared to measurements and LES. The distribution of eddy viscosity in the URANS simulation is also wrong. Consequently, the flow in the tip region is highly damped with significantly larger blockage generation, which results in the tip leakage vortex (TLV) staying closer to the blade suction side compared to the measurement. When the TLV stays closer to the blade, both flow turning and the pressure rise across the compressor are reduced compared to the measurements. It appears that this effect is amplified by a large rotor tip gap.

tip gap↗

DOE OSTI2025

Methanol adsorption and dissociation on GaP(110) studied by ambient pressure X-ray photoelectron spectroscopy

Ambient pressure X-ray photoelectron spectroscopy (AP-XPS) was used to investigate methanol (CH 3 OH) adsorption and reaction on the GaP(110) surface. Exposure of CH 3 OH to GaP(110) at room temperature led to the formation of at least four different surface species as indicated by analysis of C 1s and O 1s XPS features. By combining AP-XPS data with density functional theory calculations, the surface species were identified as methoxy (CH 3 O*), formaldehyde (CH 2 O*), and paired methanol (p-CH 3 O*H) and methoxy (p-CH 3 O*) species, where “paired” means that they belong to a hydrogen-bonded methoxy-methanol complex. Asterisk * here indicates an adsite. The formation of CH 2 O* via the dehydrogenation of CH 3 O* was shown to be limited by the availability of vacant phosphorus (P) sites on GaP(110). With an increase in CH 3 OH pressure, the fractional coverage of CH 3 O* species reached 0.55, and the surface P sites were completely saturated with hydrogen. Under a constant CH 3 OH pressure of 0.5 Torr, the surface concentration of the paired species and of CH 2 O* remained constant until 400 K. At higher temperatures, thermally driven reactions led to a significant increase in the concentration of surface CH x * species, which suggests that C-O bond cleavage of the CH 3 O group is the dominant decomposition mechanism on GaP(110). In conclusion, based on the reactivity of GaP(110) toward CH 3 OH dehydrogenation, elevated temperatures and CH 3 OH pressures may be used to functionalize this surface.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Characterizing the effects of drive asymmetries, component offsets, and joint gaps in double shell capsule implosions

This work provides a numerical study of how double shell capsule deformations caused by drive asymmetries and fabrication imperfections affect implosion symmetry and neutron yield. Hydrodynamics simulations are performed in two dimensions and focus on low-mode deformations that are caused by corresponding asymmetries in the Hohlraum drive, component offsets, and ablator joint gaps. By providing a parameter study of these features, our goal is to understand the dominant sources for inner shell deformation and yield degradation. The discussed capsules are composed of an aluminum ablator with a chromium inner shell. The latter encloses a carbon-deuterium foam ball that serves as fuel. We find that for clean capsules, even-numbered low-mode asymmetries in the drive are imprinted on the ablator and smoothly transferred to the inner shell during shell collision. The resulting deformation of the inner shell is more pronounced with larger fuel radius, while the yield is inversely proportional to the amplitude of the drive asymmetry and varies by factors ≤4 in comparison with clean simulations. Capsule component offsets in the vertical direction and ablator thickness nonuniformity result in p1-type deformations of the imploding inner shell. Finally, joint gaps have the largest effect in deforming the ablator and inner shell and degrading yield. While small gap widths (1 μm) result in prolate inner shells, larger gap widths (4 μm) cause an oblate deformation. More importantly, capsules with a small outer gap (1 μm) experience a dramatic drop in yield, typically <3% of a clean simulation.

Goodarzi, S. (ORCID:000000018556489X)↗

DOE OSTI2024

Anomalous normal-state gap in an electron-doped cuprate

In the underdoped n-type cuprate Nd 2-x Ce x CuO 4 , long-range antiferromagnetic order reconstructs the Fermi surface, resulting in a putative antiferromagnetic metal with small Fermi pockets. Using angle-resolved photoemission spectroscopy, here we observe an anomalous energy gap, an order of magnitude smaller than the antiferromagnetic gap, in a wide portion of the underdoped regime and smoothly connecting to the superconducting gap at optimal doping. After considering all the known ordering tendencies in tandem with the phase diagram, we hypothesize that the normal-state gap in the underdoped n-type cuprates originates from Cooper pairing. In conclusion, the high temperature scale of the normal-state gap raises the prospect of engineering higher transition temperatures in the n-type cuprates comparable to those of the p-type cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Survey and Gap Prioritization of U.S. Electric Vehicle Charge Management Deployments

The goal of this study was to survey and characterize the scope of current technical and programmatic knowledge pertaining to EV charge management technologies and practices in the US and relevant international jurisdictions. This characterization of existing field demonstrations and knowledge derived were used to determine gaps in the SCM demonstration landscape. Addressing these gaps through research and demonstration could increase confidence in the U.S. that load management and EV charge control could achieve overarching societal benefits. A survey of charge management deployments and input from stakeholders was completed to determine the state-of-the-art of smart charge management (SCM) where SCM is defined as controlling the amount of power exchanged between chargers and EVs to meet customers' charging needs while also responding to external power demand or pricing signals to provide load management, resilience, or other benefits to the customer and electric grid. The survey was the basis of the gap analysis in this report and determines which areas are well understood, with high confidence, and which areas need further investigation. Existing examples of EV charge management are characterized here to determine aspects that are ready for widespread deployment and have been demonstrated in the field. These include demonstration studies, pilots, programs, and EV-specific tariffs. In all, 110 examples of charge management were characterized. The data sources were public literature and utility filings as well as targeted interviews. In addition, 43 interviews with stakeholders were conducted with a consistent set of questions used in each interview. This study prioritized gaps in demonstrated SCM capabilities based on 1) Urgency of the particular use-case to offset traditional grid assets, 2) Impact, extensibility, and scaling of results across the entire spectrum of 3000+ utility service territories including projected technical and market potential for a given grid service, and 3) Value of federal funding in addressing the gap, including potential to leverage and/or add scope to existing field demonstrations funded by other non-federal funding mechanisms.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Hydropower Supply Chain Gap Analysis

In 2022, DOE conducted supply chain "deep dives" for renewable energy technologies, including hydropower (Uria-Martinez, Hydropower Industry Supply Chain Deep Dive Assessment 2022). The deep dive identified several challenges in the current hydropower supply chain. In addition, Nguyen et. al (2022) conducted an analogous deep-dive assessment on large (> 100-MW) power transformers (LPTs), a critical component of hydropower installations, and concluded that the LPTs as well as several upstream components and materials also have domestic supply chain challenges. These deep dives were the initial high-level assessments of these supply chains and were focused on identifying the biggest issues. Both recommended further investigation. In the two years since the deep dives were published, the Water Power Technologies Office (WPTO) has focused on improving our understanding of the hydropower supply chain and developing strategies for addressing these challenges. Because the challenges outlined above are most acute for large hydropower systems, most of the report and specifically, this report concentrates on the larger > 100-MW hydropower systems. Early in 2023, DOE's Secretary of Energy asked the Water Power Technologies Office (WPTO) to engage the hydropower community and seek input on strategies to secure and encourage domestic manufacturing. WPTO has established three focus areas for engagement: 1) Define the market for planned rehabilitations and new construction of the domestic fleet, 2) Provide insights for policies, incentives, loan programs, and technology investments to encourage domestic content, and 3) Define the existing and required domestic hydropower manufacturing capabilities and workforce. This report summarizes these efforts and complements the earlier work by further exploring the identified challenges and identifying potential actions to address these challenges. Furthermore, we conducted a detailed gap analysis of the domestic hydropower supply chain, down to the component level. From this analysis, we then make specific, actionable recommendations for closing these gaps. Section 2 of the report summarizes recent (i.e., since 2021) legislation impacting hydropower deployment and/or its supply chain. It then describes the efforts of WPTO to assess and improve the hydropower supply chain since the publication of the deep-dive assessments. In Section 3, the report updates the earlier supply chain and market studies, identifying specific capabilities by company and location. Section 4 outlines the hydropower demand signal for both new builds due to clean energy goals as well as refurbishments and upgrading of the current domestic fleet. Section 5 is a detailed gap analysis while Section 6 provides actionable recommendations for closing the gaps. Section 7 concludes the report by linking the recommendations to the identified gaps and discusses future efforts.

13 HYDRO ENERGY↗

NASA NTRS1972

Enhanced indirect optical absorption in AlAs and GaP.

Measurement and analysis of indirect interband optical absorption in GaP. Deviations from a simple indirect absorption law are shown to be consistent with those given by a model which takes into account both the variation of the energy denominators with photon energy and indirect absorption to higher-energy conduction-band valleys. The analysis of the GaP data indicates that such an analysis on data of limited absorption-constant range can provide reasonably accurate values of the direct band gap. The value of the direct band gap best fitting this model for AlAs at 6 K is 3.13 eV. In GaP and AlAs there is evidence of a higher set of extrema giving rise to an additional indirect absorption component 0.34 and 0.20 eV, respectively, above that due to the lowest-energy conduction-band minima. The strength of the absorption due to these higher-energy valleys indicates that they contain states of X sub 3 symmetry.

Dumke, W. P.↗

NASA NTRS1978

Aerodynamic heating in gaps of thermal protection system tile arrays in laminar and turbulent boundary layers

An experimental heat-transfer investigation was conducted on two staggered arrays of metallic tiles in laminar and turbulent boundary layers. This investigation was conducted for two purposes. The impingement heating distribution where flow in a longitudinal gap intersects a transverse gap and impinges on a downstream blocking tile was defined. The influence of tile and gap geometries was analyzed to develop empirical relationships for impingement heating in laminar and turbulent boundary layers. Tests were conducted in a high temperature structures tunnel at a nominal Mach number of 7, a nominal total temperature of 1800 K, and free-stream unit Reynolds numbers from 1.0 x 10 million to 4.8 x 10 million per meter. The test results were used to assess the impingement heating effects produced by parameters that include gap width, longitudinal gap length, slope of the tile forward-facing wall, boundary-layer displacement thickness, Reynolds number, and local surface pressure.

Avery, D. E.↗

NASA NTRS1977

Design of single-winding energy-storage reactors for dc-to-dc converters using air-gapped magnetic-core structures

A procedure is presented for designing air-gapped energy-storage reactors for nine different dc-to-dc converters resulting from combinations of three single-winding power stages for voltage stepup, current stepup and voltage stepup/current stepup and three controllers with control laws that impose constant-frequency, constant transistor on-time and constant transistor off-time operation. The analysis, based on the energy-transfer requirement of the reactor, leads to a simple relationship for the required minimum volume of the air gap. Determination of this minimum air gap volume then permits the selection of either an air gap or a cross-sectional core area. Having picked one parameter, the minimum value of the other immediately leads to selection of the physical magnetic structure. Other analytically derived equations are used to obtain values for the required turns, the inductance, and the maximum rms winding current. The design procedure is applicable to a wide range of magnetic material characteristics and physical configurations for the air-gapped magnetic structure.

Ohri, A. K.↗

NASA NTRS1978

Prediction of orbiter RSI tile gap heating ratios from NASA/Ames double wedge model test

In-depth gap heating ratios for Orbiter RSI tile sidewalls were predicted based on near steady state temperature measurements obtained from double wedge model tests. An analysis was performed to derive gap heating ratios which would result in the best fit of test data; provide an assessment of open gap response, and supply the definition of gap filler requirements on the Orbiter. A comparison was made of these heating ratios with previously derived ratios in order to verify the extrapolation of the wing glove data to Orbiter flight conditions. The analysis was performed with the Rockwell TPS Multidimensional Heat Conduction Program for a 3-D, 2.0-inch thick flat RSI tile with 255 nodal points. The data from 14 tests was used to correlate with the analysis. The results show that the best-fit heating ratios at the station farthest upstream on the model for most gap depths were less than the extrapolated values of the wing glove model heating ratios. For the station farthest downstream on the model, the baseline heating ratios adequately predicted or over-predicted the test data.

Source record↗

NASA NTRS1982

Tile-Gap Measurement Tool

Hand-held tool measures small gaps between tiles rapidly and accurately, even when gap is tapered or indented below surface. Tool indicates gap dimensions on calibrated disk. Measurements are accurate within plus or minus 0.003 inch. Tool was developed for determining gap between tiles on Space Shuttle, but may be of use in other applications requiring precise setting of gaps between tiles or other structures.

Helman, D. H.↗

NASA NTRS1980

Aerothermal environment in chordwise gaps between split elevons at Mach 6.8

A large scale model representing a wing elevon junction on a shuttle-type entry vehicle was aerothermally tested in the Langley 8 foot high temperature structures tunnel with a turbulent boundary layer on the wing and elevon. The flow pattern between elevons was studied, and the pressure and heat load were determined within the chordwise gaps formed by adjacent elevons and by the stub fairing which separates the elevons. Model angle, elevon deflection angle, and gap widths were varied. Heating in the gaps was generally proportional to windward surface heating and inversely proportional to gap width. Maximum heating between the elevon and stub was 36 percent of the windward wing surface for a 0.18 cm wide elevon stub gas, and maximum heating between elevons was 30 percent of the heating on the windward elevon surfaces for a 7.7 cm wide elevon gap.

Hunt, L. R.↗

NASA NTRS1982

Flow through the tile gaps in the Space Shuttle Thermal Protection System

The problem of predicting aerodynamic loads on the insulating tiles of the Space Shuttle Thermal Protection System (TPS) is discussed and seen to require a method for predicting pressure and mass flux in the gaps between tiles. A mathematical model of the tile-gap flow is developed based upon a slow viscous (Stokes) flow analysis and is verified against available experimental data. This model derives the tile-gap pressure field from a solution of the two-dimensional Laplace equation; the mass flux vector is then calculated from the pressure gradient. The means for incorporating this model into a lumped-parameter network analogy for porous-media flow is also given. The flow model shows tile-gap mass flux to be very sensitive to the gap width indicating a need for coupling the TPS flow and tile displacement calculations. Finally recommendations are made concerning additional analytical and experimental work to improve TPS flow predictions.

Dwoyer, D. L.↗

NASA NTRS1983

An investigation of gap heating due to stepped tiles in zero pressure gradient regions of the Shuttle Orbiter Thermal Protection System

An analytical study is presented which investigates the cause of the excessive heating in the tile-to-tile gaps of the Shuttle Orbiter Thermal Protection System, as evidenced by the visible discoloration and charring of the filler bar and strain isolation pad used in the attachment of tiles to the aluminum substrate. Techniques are developed to estimate the pressure disturbances due to a stepped tile and to calculate the disturbance-induced mass flow rates in the tile-to-tile gaps, filler bar, strain isolation pad, and the tile itself. A thermal analysis in the tile-to-tile gap is then performed in order to determine the temperature response to the hot gas flow. Calculations are performed at locations on the fuselage and the left wing where damaged filler bars were observed on the first flight of the Shuttle. It is concluded that the steps and gaps must be controlled within tight tolerances during tile installation and the tolerances must be maintained in flight. If the tolerances cannot be maintained, tile-to-tile gap filler may be an alternative.

Smith, D. M.↗

NASA NTRS1990

Validity of the two-level model for Viterbi decoder gap-cycle performance

A two-level model has previously been proposed for approximating the performance of a Viterbi decoder which encounters data received with periodically varying signal-to-noise ratio. Such cyclically gapped data is obtained from the Very Large Array (VLA), either operating as a stand-alone system or arrayed with Goldstone. This approximate model predicts that the decoder error rate will vary periodically between two discrete levels with the same period as the gap cycle. It further predicts that the length of the gapped portion of the decoder error cycle for a constraint length K decoder will be about K-1 bits shorter than the actual duration of the gap. The two-level model for Viterbi decoder performance with gapped data is subjected to detailed validation tests. Curves showing the cyclical behavior of the decoder error burst statistics are compared with the simple square-wave cycles predicted by the model. The validity of the model depends on a parameter often considered irrelevant in the analysis of Viterbi decoder performance, the overall scaling of the received signal or the decoder's branch-metrics. Three scaling alternatives are examined: optimum branch-metric scaling and constant branch-metric scaling combined with either constant noise-level scaling or constant signal-level scaling. The simulated decoder error cycle curves roughly verify the accuracy of the two-level model for both the case of optimum branch-metric scaling and the case of constant branch-metric scaling combined with constant noise-level scaling. However, the model is not accurate for the case of constant branch-metric scaling combined with constant signal-level scaling.

Dolinar, S.↗