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DOE OSTI2026

Structure–Property Relationships of Recycled Lithium-Ion Battery Cathodes: Microstructure Optimization Using Virtual Materials Testing

The increasing demand for sustainable battery technologies requires effective recycling strategies for end-of-life lithium-ion battery cathodes. In this study, virtual materials testing, a well-established framework for modeling conventionally manufactured NMC-based cathodes, is applied to partially recycled cathodes. To this end, virtual cathodes consisting of mixtures of pristine and recycled NMC particles are utilized to systematically analyze structure–property relationships depending on mixing ratios and different spatial arrangement strategies. For this purpose, a stochastic 3D model is developed that is capable of generating virtual cathodes with arbitrary volume fractions of active materials and mixing ratios of pristine and recycled NMC particles. Particularly, the stochastic 3D model can mimic the different size distributions of pristine and recycled particles that are observed in image data. Additionally, the model allows the structuring of pristine and recycled NMC either uniformly mixed or layer-wise arranged, mimicking single- and dual-layer cathodes. Subsequently, a systematic computational analysis is conducted to assess the influence of increasing active material ratios of recycled particles, ranging from 0 % to 100 %, while maintaining a constant overall active material volume fraction. The impact of particle mixing on cathode performance is evaluated by examining transport-relevant geometrical descriptors and effective properties, such as geodesic tortuosity, specific surface area, and tortuosity factor.

25 ENERGY STORAGE↗

DOE OSTI2024

Impact of prescribed fire on soil microbial communities in a Southern Appalachian Forest clear-cut

Escalating wildfire frequency and severity, exacerbated by shifting climate patterns, pose significant ecological and economic challenges. Prescribed burns, a common forest management tool, aim to mitigate wildfire risks and protect biodiversity. Nevertheless, understanding the impact of prescribed burns on soil and microbial communities in temperate mixed forests, considering temporal dynamics and slash fuel types, remains crucial. Our study, conducted at the University of Tennessee Forest Resources AgResearch and Education Center in Oak Ridge, TN, employed controlled burns across various treatments, and the findings indicate that low-intensity prescribed burns have none or minimal short-term effects on soil parameters but may alter soil nutrient concentrations, as evidenced by significant changes in porewater acetate, formate, and nitrate concentrations. These burns also induce shifts in microbial community structure and diversity, with Proteobacteria and Acidobacteria increasing significantly post-fire, possibly aiding soil recovery. In contrast, Verrucomicrobia showed a notable decrease over time, and other specific microbial taxa correlated with soil pH, porewater nitrate, ammonium , and phosphate concentrations. Our research contributes to understanding the intricate relationships between prescribed fire, soil dynamics, and microbial responses in temperate mixed forests in the Southern Appalachian Region, which is valuable for informed land management practices in the face of evolving environmental challenges.

Microbiology↗

DOE OSTI2021

Helical Covalent Polymers with Unidirectional Ion Channels as Single Lithium-Ion Conducting Electrolytes

Single-ion conducting polymer electrolytes have attracted great attention as safe alternatives to liquid electrolytes in high energy density lithium-ion batteries. Herein, we report the first example of a crystalline anionic helical polymer as a single lithium-ion conducting solid polymer electrolyte (SPE). Single-crystal X-ray analysis shows that the polymer folds into densely packed double helices, with bundles of unidirectional negatively charged channels formed that can facilitate lithium-ion transportation. Such a helical covalent polymer ( HCP) exhibits excellent room temperature lithium-ion conductivity (1.2 x 10 -3 S cm -1 ) in the absence of external lithium salts, a high transference number (0.84), low activation energy (0.14 eV), and a wide electrochemical stability window (0.2-5 V). We found that nonflammable, nonvolatile ionic liquid can serve as a solvating medium and excellent conductivity enhancer (>1000 times increase). These ion-conducting properties are comparable to the best polyethylene oxide-based polymer electrolytes mixed with lithium salts. Finally, we show that the solvated HCP SPE enables the reversible cycling of an all-solid-state cell prepared with a high-voltage NMC 811 cathode. Our study opens up new possibilities for developing next-generation high-performance solid-state electrolytes.

25 ENERGY STORAGE↗

DOE OSTI2021

The use of teledentistry in facilitating oral health for older adults: A scoping review

Teledentistry is used in many countries to provide oral health care services. However, using teledentistry to provide oral health care services for older adults is not well documented. This knowledge gap needs to be addressed, especially when accessing a dental clinic is not possible and teledentistry might be the only way for many older adults to receive oral health care services. Nine databases were searched and 3,396 studies were screened using established eligibility criteria. Included studies were original research or review articles in which the intervention of interest was delivered to an older adult population (≥ 60 years) via teledentistry. The authors followed the Preferred Reporting Items for Systematic Reviews and Meta-Analyses Extension for Scoping Review criteria. Nineteen studies were identified that met the criteria for inclusion. Only 1 study was from the United States. Seven studies had results focusing on older adult participants only, with most of those conducted in elder care facilities. The remainder consisted of studies with mixed-age populations reporting distinct results or information for older adults. The included studies used teledentistry, in both synchronous and asynchronous modes, to provide services such as diagnosis, oral hygiene promotion, assessment and referral of oral emergencies, and postintervention follow-up. Teledentistry comprises a variety of promising apps. Lastly, the authors identified and described uses, promising possibilities, and limitations of teledentistry to improve the oral health of older adults.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2026

Search for heavy neutral leptons in decays of W bosons produced in 13 TeV pp collisions using prompt signatures in the ATLAS detector

The existence of right-handed neutrinos with Majorana masses below the electroweak scale could help address the origins of neutrino masses, the matter–antimatter asymmetry, and dark matter. In this paper, leptonic decays of W bosons from 140 fb-1$$^{-1}$$ of 13 TeV proton–proton collisions at the LHC, reconstructed in the ATLAS experiment, are used to search for heavy neutral leptons produced through their mixing with muon or electron neutrinos in a scenario with lepton number violation. The search is conducted using prompt leptonic decay signatures. The considered final states require two same-charge leptons or three leptons, while vetoing three-lepton same-flavour topologies. No significant excess over the expected Standard Model backgrounds is found, leading to constraints on the heavy neutral lepton’s mixing with muon and electron neutrinos for heavy-neutral-lepton masses. The analysis excludes |Ue|2$$|U_{e}|^2$$ values above 8×10-5$$8\times 10^{-5}$$ and |Uμ|2$$|U_{\mu }|^2$$ values above 5.0×10-5$$5.0 \times 10^{-5}$$ in the full mass range of 8–65 GeV. The strongest constraints are placed on heavy-neutral-lepton masses in the range 15–30 GeV of |Ue|2<1.1×10-5$$|U_{e}|^2 < 1.1 \times 10^{-5}$$ and |Uμ|2<5×10-6$$|U_{\mu }|^2 < 5 \times 10^{-6}$$.

Aad, G↗

DOE OSTI2026

Green Methanol via an Integrated Direct Air Capture, CO 2 Electrolyzer, and Hydrogenation Reactor

This project pioneered a groundbreaking reactor design to produce green methanol by harnessing the electrochemical CO 2 reduction reaction (eCO 2 RR), a cornerstone of power-to-fuels technology. The effort integrated three innovative technologies to achieve carbon-neutral methanol production at a target cost of under $\$$800/ton: 1. Direct Air Capture (DAC): Using a cutting-edge sorbent material developed at Holocene, scalable models were developed to integrate captured atmospheric CO₂ into the reactor system. 2. Intermediate-Temperature CO 2 Electrolyzer: Developed by the University of Tennessee (UTK), this electrolyzer utilizes a cost-effective, proton-conducting solid acid electrolyte (CsH 2 PO 4 , CDP) and a mixed-metal oxide cathode. It achieves high faradaic efficiencies (>98%) by effectively suppressing hydrogen evolution at high current densities, converting CO 2 to CO with remarkable selectivity. 3. Catalysis and Reactor Engineering: Oak Ridge National Laboratory (ORNL) contributed world-class expertise in heterogeneous catalysis and reactor design. Their advanced ASPEN modeling drove systems integration and supported techno-economic and life cycle analyses. This effort was further bolstered by partnerships with industry leaders Air Company and Plug Power, who provided critical guidance on scaling, systems engineering, and the integration of water electrolyzers into large-scale operations. During Phase 1, the team focused on modeling and validating a lab-scale reactor demonstrating the feasibility of the integrated approach. Key accomplishments include a 52% increase in current density at 0.8 V while maintaining >98% CO faradaic efficiency, successful 10× scale-up of the electrolyzer with performance within 5% of coin-cell results, best-in-class durability (168-hour test at 0.6 V with 0.14 mA/cm 2 -h degradation), validated TEA confirming the $\$$800/ton methanol target, and completed preliminary LCA showing potential for net-negative GHG emissions under renewable energy scenarios.

10 SYNTHETIC FUELS↗

DOE OSTI2022

Root Pulling Force Across Drought in Maize Reveals Genotype by Environment Interactions and Candidate Genes

High-throughput, field-based characterization of root systems for hundreds of genotypes in thousands of plots is necessary for breeding and identifying loci underlying variation in root traits and their plasticity. We designed a large-scale sampling of root pulling force, the vertical force required to extract the root system from the soil, in a maize diversity panel under differing irrigation levels for two growing seasons. We then characterized the root system architecture of the extracted root crowns. We found consistent patterns of phenotypic plasticity for root pulling force for a subset of genotypes under differential irrigation, suggesting that root plasticity is predictable. Using genome-wide association analysis, we identified 54 SNPs as statistically significant for six independent root pulling force measurements across two irrigation levels and four developmental timepoints. For every significant GWAS SNP for any trait in any treatment and timepoint we conducted post hoc tests for genotype-by-environment interaction, using a mixed model ANOVA. We found that 8 of the 54 SNPs showed significant GxE. Candidate genes underlying variation in root pulling force included those involved in nutrient transport. Although they are often treated separately, variation in the ability of plant roots to sense and respond to variation in environmental resources including water and nutrients may be linked by the genes and pathways underlying this variation. While functional validation of the identified genes is needed, our results expand the current knowledge of root phenotypic plasticity at the whole plant and gene levels, and further elucidate the complex genetic architecture of maize root systems.

Woods, Patrick↗

NASA NTRS1972

The effect of injection angle on the interaction between sonic secondary jets and a supersonic free stream

An experimental investigation, as part of a research program on the development of technology for the design of supersonic combustion ramjets, has been conducted to determine the effect of injection angle on the jet penetration, mixing rate, and airstream total-pressure recovery downstream of five laterally spaced sonic hydrogen jets flush mounted on a flat plate. Results of this investigation indicated that at lower injection angles less free-stream momentum loss was required to turn and accelerate the injected gas downstream and, thereby, less flow disturbance and total-pressure loss were produced. In addition, lower injection angles resulted in improved fuel distribution and faster mixing of the injected gas with the free stream. A correlating parameter, developed from considerations of the effective-momentum-flux differences between the injected gas and the free-stream air, predicted greater penetration and faster mixing for the lower injection angles.

Mcclinton, C. R.↗

NASA NTRS1982

Lava flooding of ancient planetary crusts - Geometry, thickness, and volumes of flooded lunar impact basins

The present study is concerned with the determination of the geometry, thickness, volumes, and style of emplacement of lava extruded onto an ancient planetary crust, giving particular attention to crustal regions characterized by the topography of impact basins. Attempts to establish thicknesses and volumes are based on four approaches, related to crater morphometry, crater penetration, stratigraphy, and geophysical techniques. The considered technique is applied to two areas related to lunar impact areas. The Orientale basin is investigated, taking into account the style of flooding, the geometry of deposits and implications for loading of the lithosphere, and aspects of lava thickness and vertical mixing. An analysis of the Archimedes-Apennine Bench region is also conducted, giving attention to the number of data points, rim heights of fresh lunar craters, and the premare nature of impact crater data points.

Head, J. W.↗

NASA NTRS1983

Statistical characteristics of velocity, concentration, mass transport, and momentum transport for coaxial jet mixing in a confined duct

An experimental study of mixing downstream of coaxial jets discharging into an expanded circular duct was conducted to obtain data for the evaluation and improvement of turbulent transport models currently used for combustor flow modeling. A combination of turbulent momentum transport rate and two velocity component data was obtained from simultaneous measurements with a two-color LV system. A combination of turbulent mass transport rate, concentration and velocity data was obtained from simultaneous measurements with laser velocimeter (LV) and laser induced fluorescence (LIF) systems. These measurements were used to obtain mean, second central moment, skewness and kurtosis values for three velocity components and the concentration. These measurements showed the existence of countergradient turbulent axial mass transport where the annular jet fluid was accelerating the inner jet fluid. Results from the study are related to the assumptions employed in the current mass and momentum turbulent transport models.

Johnson, B. V.↗

NASA NTRS1984

Mass and momentum turbulent transport experiments with confined coaxial jets

An experimental study of mixing downstream of coaxial jets discharging into an expanded circular duct was conducted to obtain data for the evaluation and improvement of turbulent transport models. A combination of turbulent momentum transport rate and two components of velocity data were obtained from simultaneous measurements with a two-color LV system. A combination of turbulent mass transport rate, concentration and velocity data were obtained from simultaneous measurements with laser velocimeter (LV) and laser induced fluorescence (LIF) systems.

Johnson, B. V.↗

NASA NTRS1987

The role of minerals in the thermal alteration of organic matter. III - Generation of bitumen in laboratory experiments

A series of pyrolysis experiments, utilizing two different immature kerogens (from the Monterey and Green River Formations) mixed with common sedimentary minerals (calcite, illite, or Na-montmorillonite), was conducted to study the impact of the mineral matrix on the bitumen that was generated. Calcite has no significant influence on the thermal evolution of bitumen and also shows virtually no adsorption capacity for any of the pyrolysate. In contrast, montmorillonite (M) and illite, to a lesser extent, alter bitumen during dry pyrolysis. M and illite also display strong adsorption capacities for the polar constituents of bitumen. By this process, hydrocarbons are substantially concentrated within the pyrolysate that is not strongly adsorbed on the clay matrices. The effects of the clay minerals are significantly reduced during hydrous pyrolysis. The strong adsorption capacities of M and illite, as well as their thermocatalytic properties, may in part explain why light oils and gases are generated from certain argillaceous source-rock assemblages, whereas heavy immature oils are often derived from carbonate source rocks.

Huizinga, Bradley J.↗

NASA NTRS1990

Operational overview of NASA GTE/CITE 2 airborne instrument intercomparisons - Nitrogen dioxide, nitric acid, and peroxyacetyl nitrate

This paper provides the rationale, objectives, approach, and a brief description of the instrumentation included in the second airborne Chemical Instrumentation Test and Evaluation (CITE 2) mission conducted on NASA's Electra aircraft. CITE 2 intercompared data from instruments measuring NO2, HNO3, and PAN in the troposphere. This study, conducted in August 1986, encountered marine and continental air with free tropospheric mixing ratios of NO2, HNO3, and PAN typically less than 120, 150, and 200 parts per trillion by volume, respectively.

Hoell, James M., Jr.↗

NASA NTRS1993

Experimental studies on effervescent atomizers with wide spray angles

An experimental investigation was conducted to examine the operating and spray characteristics of two internal-mixing twin-fluid atomizers that were designed to produce effervescent atomization at low air/liquid mass ratios (ALR's). These two experimental atomizers ejected the two phase flow so as to produce a wide spray angle. One atomizer was a plain orifice design that used a four-hole exit orifice which divided and turned the two phase flow just prior to ejection. The other atomizer, called the conical sheet atomizer, ejected the two phase flow through an annular passage in such a way as to form a hollow cone spray. The atomizer operating parameters varied during this investigation were the air/liquid mass ratio, atomizer operating pressure, and, in the case of the conical sheet atomizer, the exit gap width. Studies of spray characteristics included measurements of the spray Sauter mean diameter (SMD), drop size distribution, and, for the conical sheet atomizer, circumferential distribution of the liquid mass within the spray. For both atomizers it was found that SMD decreases with an increase in either ALR or operating pressure. The effect of ALR on SMD diminishes as the value of ALR increases. For the conical sheet atomizer, when operating at low values of pressure and ALR, SMD increases with increase in gap width, but the influence of gap width on SMD diminishes with an increase in either pressure or ALR. At the highest operating pressure of the conical sheet atomizer (552 kPa), SMD is independent of gap width at all ALR's. For both atomizers, changes in operating pressure and ALR have little effect on the distribution of drop sizes in the spray.

Whitlow, J. D.↗

NASA NTRS2006

Modeling and Full-Scale Testing of an Aspirating Face Seal

A 36" diameter aspirating face seal for aircraft engine application has undergone extensive testing and analysis. Previous testing indicated that the seal tended to seek equilibrium at axial rotor clearances that were larger than expected. Parameter studies were conducted on several seal design parameters to evaluate effect on seal performance. Mixing of air flows from the air dam and air bearing regions of the seal was shown to have a significant impact on the seal's performance. Two methods of minimizing this flow interaction were studied both analytically and experimentally. The first method is to reduce the labyrinth tooth clearance, thereby limiting flow to the air dam itself. The second method involves utilizing a flow deflector between the air dam and air bearing regions of the seal in order to prevent radial flow from the air dam from disrupting the formation of a hydrostatic film at the air bearing. Both methods were shown to be effective design enhancements, allowing seal closure to be achieved. In both cases, the seal seeks an equilibrium position 0.0015" from the rotor surface, with corresponding low leakage rates.

Turnquist, Norman A.↗

NASA NTRS2014

Optimizing Integrated Terminal Airspace Operations Under Uncertainty

In the terminal airspace, integrated departures and arrivals have the potential to increase operations efficiency. Recent research has developed geneticalgorithm- based schedulers for integrated arrival and departure operations under uncertainty. This paper presents an alternate method using a machine jobshop scheduling formulation to model the integrated airspace operations. A multistage stochastic programming approach is chosen to formulate the problem and candidate solutions are obtained by solving sample average approximation problems with finite sample size. Because approximate solutions are computed, the proposed algorithm incorporates the computation of statistical bounds to estimate the optimality of the candidate solutions. A proof-ofconcept study is conducted on a baseline implementation of a simple problem considering a fleet mix of 14 aircraft evolving in a model of the Los Angeles terminal airspace. A more thorough statistical analysis is also performed to evaluate the impact of the number of scenarios considered in the sampled problem. To handle extensive sampling computations, a multithreading technique is introduced.

air traffic optimization↗

NASA NTRS2014

Laboratory Determination of the Infrared Band Strengths of Pyrene Frozen in Water Ice: Implications for the Composition of Interstellar Ices

Broad infrared emission features (e.g., at 3.3, 6.2, 7.7, 8.6, and 11.3 micrometers) from the gas phase interstellar medium have long been attributed to polycyclic aromatic hydrocarbons (PAHs). A significant portion (10 to 20%) of the Milky Way's carbon reservoir is locked in PAH molecules, which makes their characterization integral to our understanding of astrochemistry. In molecular clouds and the dense envelopes and disks of young stellar objects (YSOs), PAHs are expected to be frozen in the icy mantles of dust grains where they should reveal themselves through infrared absorption. To facilitate the search for frozen interstellar PAHs, laboratory experiments were conducted to determine the positions and strengths of the bands of pyrene mixed with H2O and deuterium oxide ices. The deuterium oxide mixtures are used to measure pyrene bands that are masked by the strong bands of H2O, leading to the first laboratory determination of the band strength for the CH stretching mode of pyrene in water ice near 3.25 micrometers. Our infrared band strengths were normalized to experimentally determined ultraviolet (UV) band strengths, and we find that they are generally approximately 50% larger than those reported by Bouwman et al. (2011) based on theoretical strengths. These improved band strengths were used to reexamine YSO spectra published by Boogert et al. (2008) to estimate the contribution of frozen PAHs to absorption in the 5 to 8 micrometer spectral region, taking into account the strength of the 3.25 micrometer CH stretching mode. It is found that frozen neutral PAHs contain 5 to 9% of the cosmic carbon budget, and account for 2 to 9% of the unidentified absorption in the 5 to 8 micrometer region.

polycyclic aromatic hydrocarbons (PAHs)↗

NASA NTRSDate not supplied

Noise Prediction of Multi-stream Internally Mixed Jets with External and Internal Plugs using Large-Eddy Simulation

This paper presents results from ongoing research on jet noise prediction using wall-modeled large eddy simulations (WMLES) conducted within the Launch Ascent and Vehicle Aerodynamics (LAVA) computational framework. The study primarily focuses on the aeroacoustic implications of multi-stream nozzle configurations with internal mixing and both internal and external plugs, at a Reynolds number of 1×10 6 based on the nozzle exit diameter. While internal mixing nozzles have long been considered for jet noise reduction, the complexities of their impact on overall noise levels remain insufficiently understood. This research applies established best practices for WMLES to these complex nozzle configurations, aiming to assess their efficacy and identify limitations in accurately predicting noise behaviors. Through detailed comparisons with experimental data obtained from NASA’s Glenn Research Center, initial findings underscore the challenges inherent in current simulation practices when confronted with intricate geometric and operational conditions. Responding to these challenges, the study explores innovative computational approaches to rectify discrepancies noted between experimental outcomes and CFD predictions. Once example is the introduction of a resonating sound source in the simulation environment to mimic potential unobserved acoustic phenomena.A second example is the strategic modifications to the geometry of external plugs to account for real-world deformations caused by heating and gravity. These novel strategies aim to enhance the accuracy and reliability of noise predictions from supersonic jets, advancing our understanding and capability to effectively reduce jet noise in commercial supersonic aircraft

CST↗