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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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70 records · Page 4

Hexanary blends: a strategy towards thermally stable organic photovoltaics

Non-fullerene based organic solar cells display a high initial power conversion efficiency but continue to suffer from poor thermal stability, especially in case of devices with thick active layers. Mixing of five structurally similar acceptors with similar electron affinities, and blending with a donor polymer is explored, yielding devices with a power conversion efficiency of up to 17.6%. The hexanary device performance is unaffected by thermal annealing of the bulk-heterojunction active layer for at least 23 days at 130 °C in the dark and an inert atmosphere. Moreover, hexanary blends offer a high degree of thermal stability for an active layer thickness of up to 390 nm, which is advantageous for high-throughput processing of organic solar cells. Here, a generic strategy based on multi-component acceptor mixtures is presented that permits to considerably improve the thermal stability of non-fullerene based devices and thus paves the way for large-area organic solar cells.

36 MATERIALS SCIENCE↗

Neutrino Induced Charged Current Coherent Pion Production for Constraining the Muon Neutrino Flux at DUNE

We study neutrino induced charge current coherent pion production (νμ CC-Coh π) as a tool for constraining the neutrino flux at the Deep Underground Neutrino Experiment (DUNE). The neutrino energy and flavor in the process can be directly reconstructed from the outgoing particles, making it especially useful to specifically constrain the muon neutrino component of the total flux. The cross section of this process can be obtained using the Adler relation with the π-Ar elastic scattering cross section, taken either from external data or, as we explore, from a simultaneous measurement in the DUNE near detector. We develop a procedure that leverages νμ CC-Coh π events to fit for the neutrino flux while simultaneously accounting for relevant effects in the cross section. We project that this method has the statistical power to constrain the uncertainty on the normalization of the flux at its peak to a few percent. This study demonstrates the potential utility of aνμ CC-Coh π flux constraint, though further work will be needed to determine the range of validity and precision of the Adler relation upon which it relies, as well as to measure the π-Ar elastic scattering cross section to the requisite precision. We discuss the experimental and phenomenological developments necessary to unlock the νμ CC-Coh π process as a "standard candle'' for neutrino experiments.

Putnam, Gray [Fermilab]↗

DAMSA Experiment Conceptual Design White Paper

DAMSA (DArk Messenger Searches at an Accelerator) is a novel short-baseline accelerator experiment aimed at probing short-lived physics processes, including searches for evidence of a dark sector of particle physics and well-motivated Standard Model signals. Motivated by open questions in neutrino physics and the absence of conclusive evidence for conventional weakly interacting massive particles, DAMSA targets MeV-to-sub-GeV dark-sector messengers with feeble couplings that can be produced in abundance at the PIP-II LINAC. By employing an ultra-short baseline of order one meter, DAMSA is uniquely positioned to overcome the beam-dump "ceiling" that limits sensitivity to promptly decaying particles in longer-baseline experiments. The conceptual design emphasizes a beam-dump production scheme combined with a compact detector optimized for rare decays while mitigating intense neutron-induced backgrounds inherent to high-power proton beams. To validate the experimental strategy and detector technologies, the Little DAMSA Path-Finder (LDPF) proof-of-concept experiment is proposed, focusing on axion-like particles decaying to two photons and operating with 300 MeV electron beams at FAST. Successful realization of LDPF will establish the feasibility of the DAMSA approach, enabling a broad and powerful program to explore short-lived new physics and precision Standard Model processes in a previously inaccessible regime. This conceptual design document outlines the technical details of DAMSA's physics goals, the beam facility proposals, key experimental challenges and how to overcome them, and the proposed experimental staging campaigns.

Bhattarai, Prithak [Texas U., Arlington]↗

Exploring 3D leaf anatomical traits for C 4 photosynthesis: chloroplast and plasmodesmata pit field size in maize and sugarcane

Summary Volume and surface area of chloroplasts and surface area of plasmodesmata pit fields are presented for two C 4 species, maize and sugarcane, with respect to cell surface area and cell volume. Serial block face scanning electron microscopy (SBF‐SEM) and confocal laser scanning microscopy with the Airyscan system (LSM) were used. Chloroplast size estimates were much faster and easier using LSM than with SBF‐SEM; however, the results were more variable than SBF‐SEM. Mesophyll cells were lobed where chloroplasts were located, facilitating cell‐to‐cell connections while allowing for greater intercellular airspace exposure. Bundle sheath cells were cylindrical with chloroplasts arranged centrifugally. Chloroplasts occupied c. 30–50% of mesophyll cell volume, and 60–70% of bundle sheath cell volume. Roughly 2–3% of each cell surface area was covered by plasmodesmata pit fields for both bundle sheath and mesophyll cells. This work will aid future research to develop SBF‐SEM methodologies with the aim to better understand the effect of cell structure on C 4 photosynthesis.

3D leaf imaging↗

Effects of Magnetic Fields on Gas Dynamics and Star Formation in Nuclear Rings

Nuclear rings at the centers of barred galaxies are known to be strongly magnetized. To explore the effects of magnetic fields on star formation in these rings and nuclear gas flows, we run magnetohydrodynamic simulations in which there is a temporally constant magnetized inflow to the ring, representing a bar-driven inflow. The mass inflow rate is 1M ⊙ yr –1 , and we explore models with a range of field strength in the inflow. We adopt the TIGRESS framework developed by Kim & Ostriker to handle radiative heating and cooling, star formation, and resulting supernova (SN) feedback. We find that magnetic fields are efficiently amplified in the ring due to rotational shear and SN feedback. Within a few 100 Myr, the turbulent component Btrb in the ring saturates at ~35 μG (in rough equipartition with the turbulent kinetic energy density), while the regular component Breg exceeds 50 μG. Expanding superbubbles created by clustered SN explosions vertically drag predominantly toroidal fields from near the midplane to produce poloidal fields in high-altitude regions. The growth of magnetic fields greatly suppresses star formation at late times. Simultaneously, strong magnetic tension in the ring drives radially inward accretion flows from the ring to form a circumnuclear disk in the central region; this feature is absent in the unmagnetized model.

79 ASTRONOMY AND ASTROPHYSICS↗

Atomic scale interface engineering for realizing a perpendicularly magnetized CoFeB-based skyrmion hosting material

Néel-type magnetic skyrmions in perpendicularly magnetized systems have attracted considerable interest due to their potential in fundamental research on topological objects and spintronics applications. Various systems have been explored to study Néel-type magnetic skyrmions, including repeated magnetic multilayers, two-dimensional materials, and single magnetic thin-films. Among these, single magnetic thin-films, especially a CoFeB single layer, offers multiple benefits, such as reduced defect energy, high mobility, and easy integration with existing magnetoresistive random access memory technology. However, optimizing CoFeB-based skyrmion hosting materials remains challenging and requires further systematic and comprehensive investigation. Here, in this study, we examine the effect of atomic-scale interface engineering by inserting a Ta layer between the CoFeB/MgO interface on perpendicular magnetic anisotropy, saturation magnetization, and Dzyaloshinskii–Moriya interaction. Moreover, we provide a guideline for engineering material parameters and demonstrate the validity of atomic-scale interface engineering. Our findings contribute to the development of optimized CoFeB-based skyrmion hosting materials.

36 MATERIALS SCIENCE↗

Near-infrared spectra and molar absorption coefficients of trivalent lanthanides dissolved in molten LiCl–KCl eutectic

Determining the concentration of the dissolved lanthanide species in LiCl–KCl eutectic salt is important to the development of pyrochemical reprocessing of used nuclear fuel. In this process, lanthanide fission products are found dissolved in the electrorefiner electrolyte in their trivalent oxidation state. The presence of dissolved trivalent lanthanides increases the liquidus temperature of the electrolyte mixture and can lead to the formation of insoluble oxide or oxychloride phases and must therefore be continuously monitored and controlled during the operation. Absorbance spectroscopy is a promising method for continuous measurement of the concentration of lanthanides and other elements dissolved in the electrolyte. The absorption of light by elements is linearly proportional to the concentration of the element for relatively dilute solutions according to the Beer-Lambert law. Although measurement of the absorption of ultraviolet and visible range light by lanthanides in LiCl–KCl eutectic molten salt have been explored previously, near infrared (NIR) absorption spectroscopy has received far less attention. It may, however, provide a better analytical signal when insoluble phases are present due to less Raleigh scattering compared to shorter wavelength radiation. Additionally, it may allow for concentration determination for certain elements using NIR absorption features where UV and visible range features are overlapping with features from other species. In this study, we report the UV–Vis–NIR spectra of the trivalent lanthanide chlorides of neodymium, samarium, and dysprosium in LiCl–KCl eutectic. Molar absorption coefficients are reported for analytically useful absorption maxima, with a focus on the molar absorption coefficients for NIR absorption maxima which have not been reported previously. Additionally, we observe a NIR-range absorption band of Nd3+ which was previously predicted but never experimentally observed. Here, we compare the calculated crystal field levels to the newly observed absorbance band and find them to be in good agreement with previous predictions.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Computational design of passivants for CdTe grain boundaries

CdTe is the second most-widely deployed photovoltaic (PV) material due to its high efficiency and low manufacturing costs. Currently, polycrystalline CdTe (poly-CdTe) has a record efficiency of similar to 22%, which is still well below the theoretical limit (similar to 30%). Polycrystalline CdTe films that have incorporated Cl or Se show higher efficiency, possibly due to the segregation of these ions to the grain boundaries (GBs), where they may passivate the dangling bonds. However, the efficiency enhancement mechanisms of passivants in CdTe GBs, and the feasibility of employing alternative passivants, have not been well explored. Here, we present a systematic computational study of CdTe GBs with potential passivants, namely S, P, As, Se, and Sb on Te sites, and Na, Mg, Al, Sc, Cu, and Zn on Cd sites. Density functional theory (DFT) calculations were performed on GB dislocation core structures derived from scanning transmission electron microscopy (STEM) images of a model GB (bicrystal). We computed the segregation thermodynamics, electronic density of states, and charge variations near doped CdTe GBs. We find that segregation of impurities to GBs is thermodynamically favorable. For a Te-terminated core, Se, S, and P on Te sites effectively reduce midgap states. For both Cd-and Te-terminated dislocation cores, Sc and Al reduce midgap states when substituted for Cd atoms. Overall, the greatest improvement was achieved with co-doping, i.e. simultaneously substituting Te with Se and substituting Cd with Cu or Al. The elimination of midgap states is predicted to increase the photovoltaic efficiency of CdTe by reducing the recombination at grain boundaries.

14 SOLAR ENERGY↗

Exploring the role of biotic factors in regulating the spatial variability in land surface phenology across four temperate forest sites

Here, land surface phenology (LSP), the characterization of plant phenology with satellite data, is essential for understanding the effects of climate change on ecosystem functions. Considerable LSP variation is observed within local landscapes, and the role of biotic factors in regulating such variation remains underexplored. In this study, we selected four National Ecological Observatory Network terrestrial sites with minor topographic relief to investigate how biotic factors regulate intra-site LSP variability. We utilized plant functional type (PFT) maps, functional traits, and LSP data to assess the explanatory power of biotic factors for the start and end of season (SOS and EOS) variability. Our results indicate that PFTs alone explain only 0.8–23.4% of intra-site SOS and EOS variation, whereas including functional traits significantly improves explanatory power, with cross-validation correlations ranging from 0.50 to 0.85. While functional traits exhibited diverse effects on SOS and EOS across different sites, traits related to competitive ability and productivity were important for explaining both SOS and EOS variation at these sites. These findings reveal that plants exhibit diverse phenological responses to comparable environmental conditions, and functional traits significantly contribute to intra-site LSP variability, highlighting the importance of intrinsic biotic properties in regulating plant phenology.

60 APPLIED LIFE SCIENCES↗

Disentangling the Relative Drivers of Seasonal Evapotranspiration Across a Continental-Scale Aridity Gradient

Evapotranspiration (ET) is a significant ecosystem flux, governing the partitioning of energy at the land surface. Understanding the seasonal pattern and magnitude of ET is critical for anticipating a range of ecosystem impacts, including drought, heat-wave events, and plant mortality. Here, in this study, we identified the relative controls of seasonal variability in ET, and how these controls vary among ecosystems. We used overlapping AmeriFlux and PhenoCam time series at a daily timestep from 20 sites to explore these linkages (# site-years >100), and our study area covered a broad climatological aridity gradient in the U.S. and Canada. We focused on disentangling the most important controls of bulk surface conductance (G s ) and evaporative fraction (EF = LE/[H + LE]), where LE and H represent latent and sensible heat fluxes, respectively. Specifically, we investigated how vegetation phenology varied in importance relative to meteorological variables (vapor pressure deficit and antecedent precipitation) as a driver of G s and EF using path analysis, a framework for quantifying and comparing the causal linkages among multiple response and explanatory variables. Our results revealed that the drivers of G s and EF seasonality varied significantly between energy- and water-limited ecosystems. Specifically, precipitation had a much higher effect in water-limited ecosystems, while seasonal patterns in canopy greenness emerged as a stronger control in energy-limited ecosystems. Given that phenology is expected to shift under future climate, our findings provide key information for understanding and predicting how phenology may impact 21st-century hydroclimate regimes and the surface-energy balance.

54 ENVIRONMENTAL SCIENCES↗

Cooperativity in the Aldol Condensation Using Bifunctional Mesoporous Silica–Poly(styrene) MCM-41 Organic/Inorganic Hybrid Catalysts

This work explores the efficacy of silica/organic hybrid catalysts, where the organic component is built from linear aminopolymers appended to the silica support within the support mesopores. Specifically, the role of molecular weight and polymer chain composition in amine-bearing atom transfer radical polymerization-synthesized poly(styrene-co-2-(4-vinylbenzyl)isoindoline-1,3-dione) copolymers is probed in the aldol condensation of 4-nitrobenzaldehyde and acetone. Controlled polymerization produces protected amine-containing poly(styrene) chains of controlled molecular weight and dispersity, and a grafting-to thiol–ene coupling approach followed by a phthalimide deprotection step are used to covalently tether and activate the polymer hybrid catalysts prior to the catalytic reactions. Site-normalized batch kinetics are used to assess the role of polymer molecular weight and chain composition in the cooperative catalysis. Lower-molecular-weight copolymers are demonstrated to be more active than catalysts built from only molecular organic components or from higher-molecular-weight chains. Molecular dynamics simulations are used to probe the role of polymer flexibility and morphology, whereby it is determined that higher-molecular-weight hybrid structures result in congested pores that inhibit active site cooperativity and the diffusivity of reagents, thus resulting in lower rates during the reaction.

36 MATERIALS SCIENCE↗

Leveraging Calibration Transfer Techniques for Remote Monitoring of Samarium and Europium in LiCl Using Laser-Induced Florescence Spectroscopy for Radioisotope Production Applications

Radioisotope production relies on complex chemical processes that must be performed in radiological hot cells or glove boxes because of the radioactive and otherwise hazardous materials being used. In these situations, optical sensors can provide real-time monitoring to users, which is unobtainable by more traditional methods. This study explores the use of calibration transfer methods to train a model on one instrument and date and then transfer it to another instrument of the same or different configuration on a different date. By performing laser-induced fluorescence measurements of Eu(III) and Sm(III) in 10 M LiCl over the course of 6 months using two disparate spectrometers and two different training sets, a strategy for calibrating and deploying models for online monitoring was established. Three transfer techniques were compared: direct standardization (DS), piecewise direct standardization (PDS), and external parameter orthogonalization (EPO). DS and PDS outperformed EPO for day-to-day transfers, and EPO was not effective for instrument-to-instrument transfers. Transferring the initial date’s full factorial model provided better prediction performance compared with retraining models the day of measurements using a D-optimal designed calibration set. For both day-to-day and instrument-to-instrument transfers, five Kennard–Stone selected samples were sufficient. Based on this choice, the initial-date, high-resolution spectrometer model was transferred to a lower-resolution, compact spectrometer 6 months later to monitor a simulated, real-time demonstration. Here, the combined predictions of the DS and PDS transferred models were able to accurately track the anticipated concentration profiles, maintaining root-mean-square error of prediction values below 10 ppm.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

In-field bioreactors demonstrate dynamic shifts in microbial communities in response to geochemical perturbations

Subsurface microbial communities mediate the transformation and fate of redox sensitive materials including organic matter, metals and radionuclides. Few studies have explored how changing geochemical conditions influence the composition of groundwater microbial communities over time. We temporally monitored alterations in abiotic forces on microbial community structure using 1L in-field bioreactors receiving background and contaminated groundwater at the Oak Ridge Reservation, TN. Planktonic and biofilm microbial communities were initialized with background water for 4 days to establish communities in triplicate control reactors and triplicate test reactors and then fed filtered water for 14 days. On day 18, three reactors were switched to receive filtered groundwater from a contaminated well, enriched in total dissolved solids relative to the background site, particularly chloride, nitrate, uranium, and sulfate. Biological and geochemical data were collected throughout the experiment, including planktonic and biofilm DNA for 16S rRNA amplicon sequencing, cell counts, total protein, anions, cations, trace metals, organic acids, bicarbonate, pH, Eh, DO, and conductivity. We observed significant shifts in both planktonic and biofilm microbial communities receiving contaminated water. This included a loss of rare taxa, especially amongst members of the Bacteroidetes, Acidobacteria, Chloroflexi, and Betaproteobacteria, but enrichment in the Fe- and nitrate- reducing Ferribacterium and parasitic Bdellovibrio. These shifted communities were more similar to the contaminated well community, suggesting that geochemical forces substantially influence microbial community diversity and structure. These influences can only be captured through such comprehensive temporal studies, which also enable more robust and accurate predictive models to be developed.

59 BASIC BIOLOGICAL SCIENCES↗

Nature of Reactive Hydrogen for Ammonia Synthesis over a Ru/C12A7 Electride Catalyst

Recently, there have been renewed interests in exploring new catalysts for ammonia synthesis under mild conditions. Electride-based catalysts are among the emerging ones. Ruthenium particles supported on an electride composed of a mixture of calcium and aluminum oxides (C12A7) have attracted great attention for ammonia synthesis due to their facile ability in activating N2 under ambient pressure. However, the exact nature of the reactive hydrogen species and the role of electride support still remain elusive for this catalytic system. Here, we report for the first time that the surface-adsorbed hydrogen, rather than the hydride encaged in the C12A7 electride, plays a major role in ammonia synthesis over the Ru/C12A7 electride catalyst with the aid of in situ neutron scattering techniques. Combining in situ neutron diffraction, inelastic neutron spectroscopy, density functional theory (DFT) calculation, and temperature-programmed reactions, the results provide direct evidence for not only the presence of encaged hydrides during ammonia synthesis but also the strong thermal and chemical stability of the hydride species in the Ru/C12A7 electride. Steady state isotopic transient kinetic analysis (SSITKA) of ammonia synthesis showed that the coverage of reactive intermediates increased significantly when the Ru particles were promoted by the electride form (coverage up to 84%) of the C12A7 support rather than the oxide form (coverage up to 15%). Such a drastic change in the intermediate coverage on the Ru surface is attributed to the positive role of electride support where the H2 poisoning effect is absent during ammonia synthesis over Ru. The finding of this work has significant implications for understanding catalysis by electride-based materials for ammonia synthesis and hydrogenation reactions in general.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Metal-organic-framework and walnut shell biochar composites for lead and hexavalent chromium removal from aqueous environments

Extensive research in recent years has explored the realm of porous carbon composites for various applications, including electrochemistry, structural materials, environmental remediation, and more. In particular, the fabrication of porous carbon composites using a metal-organic framework (MOF) and biochar (BC) for aqueous remediation is a fairly new avenue of research. In this study, a MOF-BC composite was synthesized with unmodified and chemically modified BCs using solvothermal synthesis. The composites were used as adsorbents to remediate heavy metals, such as lead (II) and chromium (VI), from aqueous environments. Here, it was verified that the MOF was homogeneously deposited onto the BC's surface using various material characterization techniques. Lead and chromium adsorption studies revealed a high adsorption capacity with greater than 99% removal for lead and ∼65% for chromium, respectively. Impressively, for lead, the highest observed experimental adsorption capacity of the MOF-chemically modified BC composite was 535 mg/g, compared to 240 mg/g for pristine BC. Meanwhile, the adsorption capacity of the same MOF-BC composite for chromium ions was low at 18 mg/g, compared to 80 mg/g for the chemically modified BC. The MOF-BC had a rapid adsorption rate, achieving equilibrium at only 150 min of reaction time for lead ions. MOF-BCs have higher adsorption for cationic lead through physisorption and ion-exchange mechanisms, whereas, for anionic chromium, removal is dominated only by physisorption mechanisms. The outcomes and methodological developments attained in this study offer a novel and compelling approach for synthesizing MOF-BC composites for aqueous remediation applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

t -channel dark matter models – a whitepaper

This report, summarising work achieved in the context of the LHC Dark Matter Working Group, investigates the phenomenology of t -channel dark matter models, spanning minimal setups with a single dark matter candidate and mediator to more complex constructions closer to UV-complete models. For each considered class of models, we examine collider, cosmological and astrophysical implications. In addition, we explore scenarios with either promptly decaying or long-lived particles, as well as featuring diverse dark matter production mechanisms in the early universe. By providing a unified analysis framework, numerical tools and guidelines, this work aims to support future experimental and theoretical efforts in exploring t -channel dark matter models at colliders and in cosmology.

Arina, Chiara [Universite Catholique de Louvain, L↗