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

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At least 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Data-Driven Recommendation of Optimal Tuning Scheme for Range-Separated Hybrid Functionals in Solution-Phase UV/Vis Absorption Energy Prediction

Time-dependent density functional theory (TDDFT) combined with range-separated hybrid (RSH) functionals and a tuned range-separation parameter γ offers a computationally economical approach for high-throughput excited- state property predictions. The γ-tuning procedure in the gas phase is well established. However, no agreement on the best γ- tuning procedure has been made when considering the solvent effect with implicit solvent models like the polarizable continuum model (PCM). To answer that question, this study created a diverse dataset with 937 molecules with experimental solutionphase UV/vis absorption spectra. Three γ-tuning methods, the gasphase γ-tuning (GPγT), the partial vertical γ-tuning (PVγT), and the strict vertical γ-tuning (SVγT), were evaluated for the ωPBEh functional over the entire dataset. Additional benchmarks are done for the optimally tuned screened range-separated hybrid combined with the PCM approach (SRSH-PCM) and the solvation-mediated tuning procedure (sol-med-OT). Our findings revealed that the optimal γ-values obtained by the PVγT and the SVγT are significantly smaller than the GPγT. This trend holds consistently across all molecules in our dataset, and we explained the origin of this phenomenon. TDDFT calculations with PVγTand SVγT-tuned γ-values and default global Fock exchange fraction achieve superior performance compared to those using GPγTtuned or default γ and slightly outperform SRSH-PCM and sol-med-OT with similar or lesser computational cost. Furthermore, we found that the smaller γ-values from SVγT captured the expected 1/(εR) asymptotic behavior in the solution phase, resulting in accurate prediction of solution-phase CT excitations, consistent with the screened asymptote behavior encoded in SRSH-PCM. These results show that SVγT is the best scheme for high-throughput UV/vis absorption spectrum calculations using the ωPBEh functional from a data-driven perspective.

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

Geochemical and Microbial Dynamics of Hydrogen in a Methane Storage Reservoir

Hydrogen has been identified as a flexible energy carrier with zero or negative emission across multiple energy systems, and existing natural gas infrastructure could be leveraged if hydrogen gas (H2) was blended with methane (CH4). For example, subsurface methane storage reservoirs could be slightly modified to also store hydrogen if a methane/hydrogen blend were injected. However, the compatibility of methane storage reservoirs to include H2 injection has not been fully demonstrated, and this could lead to geochemical and microbiological reactions that alter the reservoir and stored gas content. It is essential that we understand the impact of H2 gas on the biogeochemistry of subsurface storage reservoirs before deploying large-scale H2-CH4 storage, We collected produced fluid from two separate methane storage reservoirs in the Southwestern US. First, we completed a baseline analysis of the biogeochemistry through qPCR, 16S rRNA sequencing, metagenomic sequencing, and geochemical analysis. Each reservoir was found to have unique geochemical conditions and a unique microbial community structure, with Site 1 having a higher TDS and an abundance of Shewanella and Site 2 having a lower TDS and high abundance of Eubacterium and Acetobacterium. Next, we ran a series of high pressure, high temperature reactors under hydrogen storage conditions with the biological sample from one of the storage reservoirs and a 20% H2-80% CH4 gas blend for up to 7 days. Our results show a decrease of hydrogen by 5% in reactors as early as 1-3 days. Previous hydrogen storage work has linked subsurface microorganisms with methanogenesis hydrogen sulfide production, acid production, and microbial corrosion. Our results show minimal change in the fluid chemistry, with the exception of a decrease in dissolved sulfate concentrations. Taxonomic sequencing demonstrated the presence of microorganisms capable of iron redox, acid generation, and hydrogen sulfide production throughout the reactors, suggesting microbial hydrogen consumption may occur through various metabolic pathways. This work demonstrates that site-specific geochemistry and microbiology may impact the efficiency of hydrogen storage in methane storage reservoirs.

environmental microbiology↗
DOE OSTI2025

Life Cycle Greenhouse Gas Emissions of Biogas Upgrading for Fuel Production

Waste-to-Renewable Natural Gas (RNG) offers a promising solution to alleviating waste management challenges by converting waste into renewable fuels. Here, this process can significantly reduce greenhouse gas (GHG) emissions, as demonstrated through a comprehensive life cycle analysis. Biogas upgrading is essential to enhance the methane concentration, though it could be energy-intensive and susceptible to methane slippage. Four commonly adopted biogas upgrading technologies, including pressure swing adsorption, membrane separation, chemical absorption, and water scrubbing, are considered. Our study evaluates the life cycle GHG emissions of RNG production from major sources of waste in the U.S. including wastewater sludge, food waste, landfill gas, dairy cow manure, and swine manure. Meta-analysis was conducted to assess methane slippage and energy consumption of biogas upgrading and associated GHG emissions, while accounting for potential avoided emissions from conventional waste management, which vary widely (ranging from −481.0 to 101.8 g CO 2 -eq/MJ). Under default upstream assumptions, representative carbon intensity of RNG varies from about −125 g of CO 2 -eq/MJ (dairy cow manure) to about 41 g of CO 2 -eq/MJ (wastewater sludge). We also explored RNG applications in producing hydrogen, ammonia, and compressed/liquefied forms. These findings highlight the potential of RNG and RNG-derived fuels to reduce GHG emissions and bolster the U.S. energy supply.

Biogas upgrades↗
DOE OSTI2025

Application of deep learning to single-shot gas-phase laser-induced breakdown spectroscopy

Single-shot fs laser-induced breakdown spectroscopy (LIBS) has the potential to capture ns-scale electrode desorption phenomena in pulsed power fusion drivers. However, the successful implementation of the diagnostic for this purpose is challenging, as it requires interpreting single-shot measurements collected from low-density gas mixtures. In this work, we demonstrate the efficacy of a Bayesian-optimized convolutional neural network (CNN) to interpret these measurements. We generated 256 distinct measurement conditions at relevant gas pressures ranging from 80–530 mTorr by mixing 100–250 sccm H 2 and 50–200 sccm CH 4 in increments of 10 sccm. Despite the considerable overlap between signals separated by 20 sccm, the CNN is able to predict the H 2 flow rate with a root-mean-square error (RMSE) of 15.9 sccm and the CH 4 flow rate with an RMSE of 12.0 sccm. The average relative prediction error is <9% for each gas and largely remains below or near 10%.

Brown, Nathan Parnell [Sandia National Lab. (SNL-N↗
NASA NTRS2003

Small-Scale Interstellar Structure Toward the Open Cluster CHI Persei-Fuse II

The purpose of this study was to measure the physical conditions of gas along sight lines toward 6 stars in the core Chi Persei open cluster. These sight lines traverse gas in both the Orion and Perseus spiral arms of the Galaxy, at distances of 500 and 2000 pc, respectively. The stars have angular separations ranging from 45 to 280 arcsec; 60 arcsec corresponds to linear distances of 0.15 and 0.6 pc in the two arms. Thus, abundance variations in these observations would constitute evidence for small-scale variations in the properties of the interstellar medium. Ground-based Na I observations at high resolution (approx. 15 km/sec) toward 172 stars (including the 6 in this study) in the double open cluster h and Chi Persei have revealed complex spatial variation. These variations are especially evident in the gas at velocities of -40 and -55 km/sec, corresponding to the Perseus spiral arm. 21 cm observations of HI emission using the Low Resolution DRAO Survey, with a 12-arcmin beam, also show variations. Averaging the Na I apparent optical depth profiles of neighboring sight lines in order to mimic such a beam size reduces the variation, as compared to the individual Na I measurements, but still show variations larger than seen in the 21 cm profiles. Na I is not the dominant ionization state of Na in the interstellar medium. Thus, it is possible that the variations seen really trace physical structures in the interstellar medium, or they may simply result from variations in the radiation field seen by the gas, or be due to some other environmental circumstance. To distinguish among these possibilities in the present study we obtained FUSE spectra toward the 6 targets in order to measure the molecular hydrogen absorption profiles along these sight lines. The higher J states of H2 are populated by the ambient W radiation field, and thus can provide insight into the environment affecting the gas. If both the high and low J states reveal absorption line profiles with variations similar to that observed in Na I, this would indicate that the variations are due to real structures in the interstellar medium. On the other hand, if the only the high J profiles mimicked the Na I profiles, then the variations may be attributable to environmental effects. We found that the H2 profiles showed considerable variation over the 6 sight lines, and that the profiles, despite having somewhat lower velocity resolution, resemble the Na I profiles. Thus, it appears that the gas really does exhibit variations in physical structures along these sight lines. Useful follow-up work would be to obtain higher signal-to-noise FUSE observations of H2, since the present data are of only moderate quality, and to obtain data on additional targets in this double cluster, in order to map out in more detail the extent and magnitude of the small-scale variations.

Sonneborn, George↗
NASA NTRS2002

Interesting Scientific Questions Regarding Interactions in the Gas-aerosol-cloud System

The growth of human population and their use of land, food and energy resources affect the Earth's atmosphere, biosphere and oceans in a complex manner. Many important questions in earth sciences today deal with issues regarding the impact of human activities on our immediate and future environment, ranging in scope from local (i.e. air pollution) to global (i.e. global warming) scale problems. Because the mass of the Earth's atmosphere is negligible compare to that found in the oceans and the biosphere, the atmosphere can respond quickly to natural and/or manmade perturbations. For example, seasonal 'ozone hole' formation in the Antarctic is a result of manmade CFC emissions in just the last 40 years. Also, the observed rise in global temperatures (known as global warming) is linked to a rapid increase in carbon dioxide and other greenhouse gas concentrations (emitted primarily by combustion processes) over the last century. The Earth's atmosphere is composed of a mixture of gases, aerosol and cloud particles. Natural and anthropogenic emissions of gases and aerosols affect the composition of the Earth's atmosphere. Changes in the chemical and physical makeup of the atmosphere can influence how the Earth will interact with the incoming solar radiation and the outgoing infrared radiation and vise versa. While, some perturbations are short-lived, others are long-lived and can affect the Earth's global climate and chemistry in many decades to come, In order to be able to separate the natural effects from anthropogenic ones, it is essential that we understand the basic physics and chemistry of interactions in the gas-aerosol-cloud system in the Earth's atmosphere. The important physics and chemistry that takes place in the coupled gas-aerosol-cloud system as it relates to aircraft observations are discussed.

Tabazadeh, Azadeh↗
DOE OSTI2026

Metallic Phase-Free Zn-Al Mixed Oxide Dual Function Materials Enable High Co Selectivity in Reactive Carbon Capture From Dilute Streams

Scaling conventional carbon capture and utilization methods can be limited by cost and permitting issues associated with transportation of captured CO2. Reactive carbon capture (RCC), in which a single solid-phase dual function material (DFM) is used to both capture CO2 from dilute streams (e.g., flue gas) and catalytically convert the bound species to products in a single unit operation, has the potential to reduce energy and capital costs by over 50% relative to separate capture and conversion. To incentivize adoption, high-value products such as methanol and CO should be targeted. Appealingly, CO can be produced at atmospheric pressure, thereby lowering overall H2 demand; however, high reaction temperatures (> 600 degrees C) and the use of oxidizable transition metals, such as Ni, are often necessary to drive the reverse water-gas shift (RWGS) during reactive desorption of the bound CO2. The sensitivity of these transition metals to oxygen undercuts their utility in point source RCC. To further derisk RCC, it is essential to develop metallic-phase free DFMs that are insensitive to residual oxygen in flue gas and can achieve selective reactive desorption to CO at moderate pressures (< 400 degrees C). To this end, we have developed K-modified Zn-Al mixed oxides (K/ZnAlOx) to convert captured CO2 to CO with > 97% selectivity and yields up to 53% of captured CO2 at 400 degrees C. Complementary in situ spectroscopy studies revealed the role of K-modification in improving RCC performance of unmodified ZnAlOx. The top performing DFM was also subjected to extended RCC cycling with oxygen co-fed with CO2 during the capture test to assess durability under simulated flue gas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2003

Computational Aeroheating Predictions for Mars Lander Configurations

The proposed Mars Science Laboratory (MSL) mission is intended to deliver a large rover to the Martian surface within 10 km of the target site. This paper presents computational fluid dynamics (CFD) predictions of forebody heating rates for two MSL entry configurations with fixed aerodynamic trim tabs. Results are compared to heating on a 70-deg sphere-cone reference geometry. All three heatshield geometries are designed to trim hypersonically at a 16 deg angle of attack in order to generate the lift-to-drag ratio (L/D) required for precision landing. Comparisons between CFD and tunnel data are generally in good agreement for each configuration, but the computations predict more flow separation and higher heating on a trim tab inclined 10 deg relative to the surface. CFD solutions at flight conditions were obtained using an 8-species Mars gas in chemical and thermal nonequilibrium. Laminar and Baldwin-Lomax solutions were used to estimate the effects of the trim tabs and turbulence on heating. A tab extending smoothly from the heatshield flank is not predicted to increase laminar or turbulent heating rates above the reference levels. Laminar heating on a tab deflected 10 deg from the conical heatshield is influenced by flow separation and is up to 35% above the baseline heating rate. The turbulent solution on the inclined tab configuration predicts attached flow and a 43% heating increase above the reference level.

Edquist, Karl T.↗
NASA NTRS2003

Tool For Friction Stir Tack Welding of Aluminum Alloys

A small friction-stir-welding tool has been developed for use in tack welding of aluminum-alloy workpieces. It is necessary to tack-weld the workpieces in order to hold them together during friction stir welding because (1) in operation, a full-size friction-stir-welding tool exerts a large force that tends to separate the workpieces and (2) clamping the workpieces is not sufficient to resist this force. It is possible to tack the pieces together by gas tungsten arc welding, but the process can be awkward and time-consuming and can cause sufficient damage to necessitate rework. Friction stir tack welding does not entail these disadvantages. In addition, friction stir tack welding can be accomplished by use of the same automated equipment (except for the welding tool) used in subsequent full friction stir welding. The tool for friction stir tack welding resembles the tool for full friction stir welding, but has a narrower shoulder and a shorter pin. The shorter pin generates a smaller workpiece-separating force so that clamping suffices to keep the workpieces together. This tool produces a continuous or intermittent partial-penetration tack weld. The tack weld is subsequently consumed by action of the larger tool used in full friction stir welding tool.

Bjorkman, Gerald W.↗
DOE OSTI2022

Detailed characterization of a PWR fuel rod at high burnup in support of LOCA testing

Experimental investigations of the fuel microstructure and volatile fission products along the pellet of a high burnup specimen (local burnup 76 GWd/tHM) have been conducted to support future transient testing. Detailed microscopy examinations have been carried out at different length scales. Transmission electron microscopy has highlighted a significant amount of damage across the entire radius with the formation of networks of dislocations. The optical and scanning electron microscopy determined the formation of three zones in the pellet with different characteristics. An intermediate region with no grain subdivision, lower porosity than the central zone porosity and high retained fission gas in nanometric bubbles and in the matrix was present between r/r0 ˜ 0.55 and 0.8. The high retention of gas in this region might suggest that the region will be prone to fine fragmentation, in addition to the HBS. An abrupt transition in the structure was observed at mid radius, with a third region developing from the mid radius to the pellet center. In this part of the pellet, metallic and grey phases with size between hundreds of nanometers and a few micrometers have formed at grain boundaries. The majority of fission gas has been released from the grain matrix and the original grains have polygonised, forming sub-grain domains separated by low-angle grain boundaries. No final explanation can be given for the polygonization occurring in the center, but on the basis of the irradiation history and the analysis of all the post irradiation examination (PIE) data, it is postulated that the polygonization within the original grains is an effect of dynamic recovery occurring at high temperature in the fuel center.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Porous Liquids: Versatile Fusion of Porosity and Fluidity

Porous liquids and fluids with permanent porosity have been explored over the past decade as transformative functional materials for several sustainable chemical processes. This perspective tracks the evolution of porous liquids and summarizes recent advances in the development of porous liquids for several applications, such as sorptive separations, catalysis, etc. Finally, the latter section discusses the prospects of porous liquids in several novel applications (bio applications, gas storage, heat insulation) and machine learning guided pathways for task-specific design and synthesis of porous liquids.

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

The emergence of macroscopic currents in photoconductive sampling of optical fields

Photoconductive field sampling enables petahertz-domain optoelectronic applications that advance our understanding of light-matter interaction. Despite the growing importance of ultrafast photoconductive measurements, a rigorous model for connecting the microscopic electron dynamics to the macroscopic external signal is lacking. This has caused conflicting interpretations about the origin of macroscopic currents. Here, we present systematic experimental studies on the signal formation in gas-phase photoconductive sampling. Our theoretical model, based on the Ramo–Shockley-theorem, overcomes the previously introduced artificial separation into dipole and current contributions. Extensive numerical particle-in-cell-type simulations permit a quantitative comparison with experimental results and help to identify the roles of electron-neutral scattering and mean-field charge interactions. The results show that the heuristic models utilized so far are valid only in a limited range and are affected by macroscopic effects. Our approach can aid in the design of more sensitive and more efficient photoconductive devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Radial Deconsolidation and Leach-Burn-Leach of AGR-3/4 Compact 1-4 and 10-4

The Advanced Gas Reactor (AGR) Fuel Development and Qualification Program third and fourth irradiation experiments (AGR-3/4), originally planned as separate tests, were combined in one test train for irradiation in the Advanced Test Reactor at Idaho National Laboratory (INL). The irradiation test began on December 14, 2011 and ended on April 12, 2014 (Collin 2016). The originally planned AGR-3 and AGR-4 irradiation experiments were both focused on obtaining data on fission product transport to support the improvement of modeling. The AGR-3 experimental plan was focused on gaseous and metallic fission product release from the kernels and diffusion in the coatings during irradiation and postirradiation safety testing. The AGR-4 experimental plan was focused on diffusivities and sorptivities in the compact matrix and reactor graphite (Petti et al. 2005). These two goals were combined in the AGR-3/4 irradiation, which consisted of twelve independently monitored capsules that each contained four AGR-3/4 compacts in a single stack surrounded by an inner ring of matrix or graphite and an outer ring of graphite. There were two capsule types: a standard capsule and a “fuel body”, in which the outer graphite ring included a floor and cap that fully enclosed the fuel (Stempien et al. 2018a). The fuel body design supported post-irradiation safety testing of the intact fuel and ring assembly to provide data on fission product transport and release from matrix and graphite at accident temperatures (Demkowicz 2017).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Determination of Average Burnup in AGR-3/4 Compacts 1-4 and 7-4

The Advanced Gas Reactor (AGR) Fuel Development and Qualification Program third and fourth irradiation experiments (AGR-3/4), originally planned as separate tests, were combined in one test train for irradiation in the Advanced Test Reactor (ATR) at Idaho National Laboratory (INL). The irradiation test began on December 14, 2011, and ended on April 12, 2014 (Collin 2016). The originally planned AGR-3 and AGR-4 irradiation experiments were both focused on obtaining data on fission product transport to support the improvement of modeling. The AGR-3 experimental plan was focused on gaseous and metallic fission product release from the kernels and diffusion in the coatings during irradiation and post-irradiation safety testing. The AGR-4 experimental plan was focused on diffusivities and sorptivities in the compact matrix and reactor graphite. These two goals were combined in the AGR-3/4 irradiation, which consisted of 12 independently monitored capsules that each contained four AGR-3/4 compacts in a single stack surrounded by an inner ring of matrix or graphite and an outer ring of graphite. Two capsule types were used: a standard capsule and a so-called fuel body, in which the outer graphite ring included a floor and cap that fully enclosed the fuel. The fuel body design supported post-irradiation safety testing of the intact fuel and ring assembly to provide data on fission product transport and release from the matrix and graphite at accident temperatures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1974

K-Ar analysis of Apollo 11 fines 10084

Regolithic history of Mare Tranquillitatus is studied with rare gas and mass spectrometric techniques. Grain size-ordinate intercept analysis is applied to bulk soil, ilmenite, and plagioclase separates obtained from 1 mm or smaller fines sample 10084,48. K-Ar ages for ilmenite, plagioclase, and total soil separates are determined to be 2.80, 3.38 and 4.00 AE, respectively. It appears that 10084,48 may consist primarily of two components. In this view, the first is locally derived, forms 65-75% of the present day regolith and may show that a local degassing event(s) occurred between 2.8 and 3.5 AE ago. The second component is similar to material from the lunar highlands. It may be local or foreign in origin and contributes the remaining 25-35% of the soil. This component exhibits an age of 4.00 AE and is either slightly older than, or contemporaneous with, the oldest of the returned Apollo 11 basalts. Within the limits of experimental error, the trapped Ar-38/Ar-36 ratio is constant at 0.1890 for all the soil components examined.

Basford, J. R.↗
NASA NTRS1979

Propellant injection for MPD thrusters

The propellant gas for a pulsed self-field MPD thruster must be supplied by a valve which will necessarily be separated from the thruster injectors by some ullage volume. A model and experimental data are presented showing the effect of the ullage volume on the propellant pulse shape, along with a discussion of the proper location for the propellant flow choke point(s). Prospective MPD pulse valves are surveyed and the performance of two solenoid valves, one with a pulse length less than 2 milliseconds, is included. Pulse shape data is presented for a thruster specially modified to reduce the ullage volume.

Jones, R. M.↗
NASA NTRS1983

Wear particle analysis using the ferrograph

The use of the Ferrograph in analyzing wear particles from a variety of different sources is reported. Examples of wear particles from gas turbine engines, bearing tests, friction and wear tests, hydraulic systems, and human joints are illustrated. In addition, the separation of bacteria and human cells is described.

Jones, W. R., Jr.↗
NASA NTRS1984

A dynamic analysis of rotary combustion engine seals

Real time work cell pressures are incorporated into a dynamic analysis of the gas sealing grid in Rotary Combustion Engines. The analysis which utilizes only first principal concepts accounts for apex seal separation from the crochoidal bore, apex seal shifting between the sides of its restraining channel, and apex seal rotation within the restraining channel. The results predict that apex seals do separate from the trochoidal bore and shift between the sides of their channels. The results also show that these two motions are regularly initiated by a seal rotation. The predicted motion of the apex seals compares favorably with experimental results. Frictional losses associated with the sealing grid are also calculated and compare well with measurements obtained in a similar engine. A comparison of frictional losses when using steel and carbon apex seals has also been made as well as friction losses for single and dual side sealing.

Knoll, J.↗