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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Temperature-dependent changes in gas chromatographic separation metrics for trihexyl(tetradecyl)phosphonium-based ionic liquid stationary phases and comparison to conventional polysiloxane stationary phases

Here, to assess whether the trihexyl(tetradecyl)phosphonium chloride ([P 66614 + ][Cl - ]) ionic liquid (IL), employed as a gas chromatographic stationary phase, exhibits temperature-dependent phase transitions or structural heterogeneity, retention thermodynamics for probe molecules of varied chemical structure were investigated by gas chromatography (GC) over the temperature range of 25 to 64 °C using van’t Hoff analysis. All van’t Hoff plots for n-alkanes (C8–C12) and other probe analytes were linear, indicating the absence of detectable phase-transition behavior. The [P 66614 + ][Cl - ] IL was further compared with the [P 66614 + ] bis[(trifluoromethyl)sulfonyl]imide ([P 66614 + ][NTf 2 - ]) IL and commercial polysiloxane stationary phases in terms of temperature-dependent resolution behavior and chromatographic selectivity over the temperature range of 28–52 °C. The resolution factors of analytes in mixtures obtained using gas chromatography–mass spectrometry (GC–MS) and the summation of resolution values decreased smoothly with temperature on both IL stationary phases and on the dimethylphenylcyano-substituted polymeric stationary phase (OV-1701), whereas the poly(50% diphenyl/50% dimethyl siloxane) stationary phase (SPB-50) exhibited irregularities in its temperature-dependent summation of resolution profile, showing a distinct maximum in the temperature range of 34–40 °C. Selectivity values for the IL stationary phases were largely determined by the anion, with the [P 66614 + ][Cl - ] IL providing enhanced separation between polar and aromatic analytes, while the [P 66614 + ][NTf 2 - ] IL favored dispersive and π-π interactions that resulted in a reversal of elution order for some aliphatic–aromatic and alkyne-containing analyte pairs. Capillary columns prepared using different surface activation methods and coated with identical [P 66614 + ][Cl - ] IL stationary phase showed indistinguishable temperature-dependent trends in summation of resolution value and selectivity. An evaluation of analyte-specific selectivity provides insight into the characteristic separation behavior of the stationary phases and enables identification of analyte classes that are more efficiently separated on the [P 66614 + ]-based IL stationary phases compared to conventional stationary phase materials.

Chromatographic selectivity↗
DOE OSTI2026

Exploring Local Vibrational Structure in Protein-Bound Chlorophyll a: Isotope-Enrichment Experiments and Electrostatic Analysis

Local chlorophyll (Chl) vibrations play an essential role in biological photosynthesis by facilitating rapid energy transfer between pigments. In research studies, they also provide a useful spectroscopic probe of the local protein environment that surrounds each pigment. However, measuring the complete vibrational absorption spectrum of a protein-bound Chl molecule is much more difficult than, for example, Chl in neat solvent due to overlap with protein vibrations that typically drown out Chl vibrational features. Resonance Raman and fluorescence spectroscopies provide a way around this problem for Franck–Condon active vibrations, but these often rely on cryogenic measurement conditions and fail to capture vibrational signatures from, e.g., ester-group vibrations that lack coupling to a convenient electronic transition. In the present contribution, we use 13 C-enrichment of the protein backbone to shift protein background signals to lower frequency, providing a largely clean spectral window in which to study local Chl a C═O stretch modes. A room-temperature absorption spectrum for Chl a in the water-soluble chlorophyll protein (WSCP) of Lepidium virginicum is thus extracted as a difference between protein-plus-pigment and protein-only vibrational spectra. Excellent agreement in the molecular fingerprint region with the vibrational spectrum of Chl a in organic solvents confirms that the resulting spectrum represents the response of the protein-bound Chl a molecule. Furthermore, the ester group resonance is observed to shift in response to the S53P mutation that eliminates a 17 3 ester group hydrogen bond from the protein environment. Finally, we analyze these experimental results using MD-based electrostatic analysis, finding that electric-field mapping at the C atom of the ester group provides a satisfactory explanation for the observed frequency shifts between organic solvent and protein environment. MD analysis further suggests that a red-shifted ester peak observed experimentally for the S53P mutant results from solvation of the 17 3 Chl ester group due increase water penetration into the Chl-binding pocket relative to wild-type WSCP. Here, we anticipate that these results will prove useful both for benchmarking future simulation work and as a reference for interpreting Chl vibrational spectra as a probe of pigment–protein interactions.

14 SOLAR ENERGY↗
DOE OSTI2024

Exploring the Photophysics of N-Type Polymer N2200

The polymer interphase is a complex environment comprised of polymer chains, solvent molecules, and electrolyte ions. However, the microenvironments that these ingredients produce is both poorly-understood and difficult to investigate given the system's inherent structural heterogeneity. Nonetheless, a fundamental understanding of the structure, electrochemical behavior, and excited-state dynamics is a key prerequisite to optimizing devices based on such a system - for instance, photoelectrochemical cells for the direct, light-driven production of solar hydrogen, which may minimize efficiency losses compared to sequential light harvesting and electrochemical hydrogen production in separate but linked devices. This work combines transient absorption (TA) spectroscopy, which is a powerful tool for the observation of a variety of excited states on a femto- to microsecond timescale, with time-resolved microwave conductivity (TRMC) spectroscopy, which selectively probes the dynamics of free charge carriers (FC), of a blend of a donor polymer (PTB7-Th) and acceptor polymer (N2200) in a bulk heterojunction. Initial results indicate an extension of FC lifetime and homogenization of the microenvironment on a whole-film level, not just at the surface of the polymer; however, many questions are still under active investigation, including the changes in energy of the involved polaron states, effective conjugation length, FC mobility and migration distance, etc. Additional experiments regarding the photoinitiated behavior of the blend in different environments and on different timescales are ongoing.

charge recombination↗
DOE OSTI2025

Tre-DST: A Drug Susceptibility Test for Mycobacterium tuberculosis Using Solvatochromic Trehalose Probes

In 2024, an estimated 10 million people developed Tuberculosis (TB), nearly half a million of whom were infected with drug-resistant tuberculosis (DR-TB). Early detection of infection and drug resistance enables rapid engagement in effective care. Bacterial culture and nucleic acid testing remain the primary diagnostic methods, with smear microscopy being phased out. However, these methods present significant limitations for diagnosing drug resistance, such as lengthy time-to-result for phenotypic tests, as well as the need for prior knowledge of resistance mutations and prohibitive cost for molecular tests. To address this, we developed a rapid phenotypic TB drug susceptibility test, termed Tre-DST, based on novel metabolically incorporated trehalose probes, which specifically detect live mycobacteria. We used the nonpathogenic Mycobacterium smegmatis and the virulence-attenuated Mycobacterium tuberculosis (Mtb) H37Ra or auxotrophic Mtb to demonstrate a strong correlation between cost-effective plate reader results and flow cytometry data, suggesting that the plate reader is a suitable fluorescence detector for Tre-DST. We determined that adding a 1-week incubation step allowed Mtb samples originally seeded at 10 4 CFU/mL to become detectable, over 2 weeks earlier than colony-forming unit analysis. We found that Tre-DST reports on drug susceptibility in a drug-agnostic manner, demonstrating loss of fluorescence with frontline TB drugs as well as the newer drug bedaquiline. Tre-DST distinguished RIF- and INH-resistant auxotrophs from susceptible controls and accurately reported the resistance activity. Ultimately, because Tre-DST is agnostic to mechanisms of drug resistance, this assay is likely compatible with all WHO-recommended and future DR-TB drugs as a diagnostic in reference laboratories.

diagnostics↗
DOE OSTI2025

Variable X-Ray Reverberation in the Rapidly Accreting Active Galactic Nucleus Ark 564: The Response of the Soft Excess to the Changing Geometry of the Inner Accretion Flow

X-ray reverberation, which exploits the time delays between variability in different energy bands as a function of Fourier frequency, probes the structure of the inner accretion disks and X-ray coronae of active galactic nuclei. We present a systematic X-ray spectroscopic and reverberation study of the high-Eddington-ratio narrow-line Seyfert 1 galaxy Ark 564, using over 900 ks of XMM-Newton and NuSTAR observations spanning 13 yr. The time-averaged spectra can be well described by a model consisting of a coronal continuum, relativistic disk reflection, warm Comptonization, and three warm absorbers. Leveraging the high X-ray brightness of Ark 564, we are able to resolve the time evolution of the spectra and contemporaneous reverberation lags. The soft-band lag relative to the continuum increases with the X-ray flux, while Fe Kα lags are detected in only a subset of epochs and do not correlate with soft lags. Models based on a lamppost corona and reflection from a standard thin disk can broadly reproduce the observed lag-energy spectra of low-flux epochs; however, additional reverberation from the warm Comptonized atmosphere is required to explain the soft lags observed in high-flux epochs. A vertically puffed-up inner disk and a variable, vertically extended corona can better explain the observed evolution of the lags and covariance spectra. Our study underscores the importance of multiepoch, multiband analyses for a comprehensive understanding the inner accretion disk and corona.

Active galactic nuclei↗
DOE OSTI2026

Ammonolysis with N 2 -diluted NH 3 suppresses Ta( IV ) defects in BaTaO 2 N and enhances photocatalytic water oxidation

BaTaO 2 N stands out among oxynitride photocatalysts because of its ability to capture visible light and to drive the photoelectrochemical water oxidation reaction. However, its solar energy conversion performance is limited by electron–hole recombination at Ta( IV ) defects in the material. These defects are formed by overreduction of the Ta(v) oxide precursor by excess ammonia under the high temperature conditions during ammonolysis. Here we show for the first time that Ta( IV ) defect concentrations can be lowered by conducting the ammonolysis reaction in mixed NH 3 /N 2 gas. The obtained BaTaO 2 N samples crystallize in the cubic CaTiO 3 structure type and form 200–300 nm faceted nanocrystals, based on X-ray diffraction, scanning electron microscopy, and HRTEM. Electron paramagnetic resonance spectra observe the Ta( IV ) defects at g = 1.999 and confirm an 11-fold reduction for the product synthesized in mixed (0.13 : 1.0 vol) NH 3 /N 2 gas, equivalent to 1.14 × 10 16 cm −3 Ta( IV ) ions. This optimized BaTaO 2 N has nearly twice the photocatalytic oxygen evolution activity (AQE of 6.78% at 400 nm) of a reference material made with 1.0 atm ammonia and 78% higher photoelectrochemical water oxidation photocurrent (0.9 mA cm −2 at 1.23 V vs. RHE) under simulated sunlight. According to X-ray photoelectron spectroscopy, remaining Ta( IV ) defects are concentrated in the surface region of the BaTaO 2 N particles, where >50% of all Ta ions are found in the +4 oxidation state. This surface Ta( IV ) population can be directly observed in Vibrating Kelvin Probe Surface Photovoltage Spectra (VK-SPV) via its 1.2–1.4 eV photovoltage onset. Here, it suggests that the surface Ta( IV ) ions contribute empty d-states 0.5–0.7 eV below the BaTaO 2 N conduction band edge. These findings highlight how the energetics and concentrations of Ta( IV ) defects influence the photoelectrochemical water oxidation ability of BaTaO 2 N. Additionally, the work establishes ammonolysis with diluted NH 3 as a new tool to minimize defects in BaTaO 2 N and to raise its solar energy conversion efficiency toward its theoretical limit. Because of its simplicity, the reduced ammonia pressure strategy will likely be applicable to other oxynitrides, which generally suffer from overreduction problems during ammonolysis.

Salmanion, Mahya [University of California, Davis,↗
DOE OSTI2025

Probing Electrode Transformation under Dynamic Operation for Alkaline Water Electrolysis

Alkaline water electrolyzers (AWEs) play a pivotal role in the realm of large-scale hydrogen production. However, AWEs face significant challenges in electrode degradation particularly under dynamic operating conditions, induced by reverse current phenomenon during frequent startup/shutdown. Herein, this study aims to rationalize the degradation mechanisms of AWEs under these conditions. A three-electrode membrane electrode assembly (MEA) setup is first utilized to decouple polarization behaviors of anode and cathode in AWEs. Following a proposed accelerated stress testing protocol, the setup allows for tracking individual electrode performance transformations during frequent reverse current operation. Integrating operando cell studies with in situ and post-mortem characterizations, it is showed that continuous formation of highly active species, nickel (oxy)hydroxides, improves the anode performance for oxygen evolution reaction. On the contrary, irreversible oxidation of nickel to β-nickel hydroxide results in a severe degradation of cathode, leading to material dissolution, poor electrical conductivity and loss of catalytic activity for hydrogen evolution reaction. These results provide insights in nickel-based electrode transformation mechanisms for alkaline water electrolysis and indicate that cathode with higher redox reversibility can potentially improve durability of AWEs under dynamic conditions.

08 HYDROGEN↗
DOE OSTI2026

Exploring the Outer Heliosphere Through ENA Observations from IMAP

The Interstellar Mapping and Acceleration Probe (IMAP) mission is poised to revolutionize our understanding of two of the most central issues in heliophysics today: the nature of the interaction of the solar wind with the local interstellar medium (LISM), and the acceleration of energetic particles throughout the heliosphere. Here we focus on the anticipated contributions to this endeavor by measurement of hydrogen energetic neutral atoms (ENAs) that emanate from the solar wind–LISM interface region. ENA imaging allows us to remotely sense the structure and plasma characteristics of the heliosheath and the LISM just beyond the heliopause, and how these regions evolve in response to solar activity. These instruments, IMAP-Lo, IMAP-Hi, and IMAP-Ultra, cover energies from 10 eV to 300 keV with unprecedented angular resolution, energy resolution, and detection sensitivity. In this paper, we present the IMAP mission science specific to the study of the heliosphere/LISM interaction. We review what we have learned about the heliosphere interaction based on prior observations and theoretical studies. We then present the outstanding science questions that have consequently arisen and how IMAP plans to resolve them.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Probing Photoelectrochemical Hydrogen and Oxygen Evolution at Individual Al:SrTiO 3 /Rh 2–y Cr y O 3 Photocatalyst Particles

Particle-based photocatalysts for overall water splitting convert solar energy into hydrogen fuel without the use of any photovoltaic devices. As such they have the potential to revolutionize renewable energy production on Earth. While proven efficiencies have reached 1.1%, further improvements of photocatalyst technology depend on a better understanding of energy loss mechanisms on the individual particle level. Here, we conduct the first in operando photoelectrochemical measurements on individual micrometer-sized Al-doped SrTiO 3 /Rh 2–y CryO 3 photocatalyst particles. We find that the photocatalyst particles behave mainly as water oxidation photoanodes reaching up to 0.5 mA cm −2 at 0.8 V versus RHE and a photovoltage of ∼1.00 V under 4.7 mW cm −2 ultraviolet illumination. This proves that charge separation in the unbiased Al:SrTiO 3 /Rh 2–y Cr y O 3 catalyst is driven by a junction at the n-semiconductor-liquid contact. While O 2 is detected symmetrically around photocatalyst particles, uneven H 2 evolution profiles reflect an irregular Rh 2–y Cr y O 3 cocatalyst distribution. Additionally, the H 2 evolution activity varies significantly between different photocatalyst particles. Furthermore, this suggests that performance gains are possible by better controlling catalyst composition on the microscale.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Sterile-neutrino search based on 259 days of KATRIN data

Neutrinos are the most abundant fundamental matter particles in the Universe and play a crucial part in particle physics and cosmology. Neutrino oscillation, discovered about 25 years ago, shows that the three known species mix with each other. Anomalous results from reactor and radioactive-source experiments suggest a possible fourth neutrino state, the sterile neutrino, which does not interact through the weak force. The Karlsruhe Tritium Neutrino (KATRIN) experiment, primarily designed to measure the neutrino mass using tritium β-decay, also searches for sterile neutrinos suggested by these anomalies. A sterile-neutrino signal would appear as a distortion in the β-decay energy spectrum, characterized by a discontinuity in curvature (kink) related to the sterile-neutrino mass. This signature, which depends only on the shape of the spectrum rather than its absolute normalization, offers a robust, complementary approach to reactor experiments. Here we report the analysis of the energy spectrum of 36 million tritium β-decay electrons recorded in 259 measurement days within the last 40 eV below the endpoint. The results exclude a substantial part of the parameter space suggested by the gallium anomaly and challenge the Neutrino-4 claim. Together with other neutrino-disappearance experiments, KATRIN probes sterile-to-active mass splittings from a fraction of an eV 2 to several hundred eV 2 , excluding light sterile neutrinos with mixing angles above a few per cent.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Synthesis and Evaluation of Cu@ZnO Core@Shell Nanowires for Use in the Carbon Dioxide Thermal Reduction Reaction

Copper-based core@shell nanomaterials are of interest for the catalytic hydrogenation of carbon dioxide toward value-added products. In this context, we have developed a facile, microwave-based procedure for the reliable and reproducible synthesis of Cu@ZnO core@shell nanowires. A systematic assessment of the effect of rationally varying various reaction conditions on this protocol was completed in order to better evaluate the growth process of these core–shell motifs. We determined that among different reaction parameters, it was the critical role of reaction time which enabled the quantitatively reliable growth of external shells with tunable thicknesses of up to 20 nm. As a demonstration of the material’s practical viability, catalytic testing was subsequently performed for the reverse water–gas shift reaction (CO 2 + H 2 → CO + H 2 O), with the evolution of the process followed with in situ X-ray diffraction and X-ray absorption spectroscopy in order to probe structural changes and gauge stability. These tests found the catalysts to be effective at converting CO 2 to CO, with notable stability detected in the shell layer and no observed alloying between copper and zinc. Furthermore, our studies support the idea that the Cu–ZnO and CuO x –ZnO interfaces are essential for the effective activation of CO 2 and H 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mapping resonant inelastic x-ray scattering onto electronic structure of iridium compounds

Resonant inelastic X-ray scattering (RIXS) is an indispensable tool that can selectively probe the electronic structure of active sites in energy conversion systems, for example, iridium oxides. However, decoding the RIXS spectra remains challenging due to its inherently complex many-body interactions. Here, we analyze Ir L 3 edge RIXS spectra of Ir, IrCl 3 , and IrO 2 , employing the joint density of states (JDOS) calculated directly from electronic band-structure calculations. The overall energy-loss features in the RIXS spectra are well reproduced by the JDOS, reaffirming the close correspondence between electron–hole excitations and RIXS spectra observed in prior studies. Intriguingly, the RIXS spectra above ∼4 eV in metallic Ir and IrO 2 follow a power-law behavior, 𝐼 RIXS ~Δ −𝑝 , where Δ is the energy loss and p is the associated power-law exponent. This is consistent with edge-singularity behavior commonly found in resonant X-ray scattering from metallic samples. Furthermore, orbital-projected JDOS enables a decomposition of the IrO 2 spectrum into specific dd transitions, providing a clear interpretation of orbital excitations and an efficient strategy for decoding RIXS spectra in iridium-based energy conversion systems.

5d↗
DOE OSTI2026

Probing the γ -Ray Emission Origin of Two Star-forming Galaxies NGC 2403 and NGC 3424 with the Fermi-LAT

Star-forming galaxies (SFGs) are a subclass of γ-ray emitters, and a correlation between their γ-ray luminosity (L γ ) and the total infrared (IR) luminosity (L IR ) has been established based on the Fermi Large Area Telescope (LAT) data. NGC 2403 and NGC 3424 have been reported as outliers in the L γ –L IR correlation with light curves showing significant variability, which contrasts with the temporally stable γ-ray emission in other SFGs, originating primarily from cosmic rays interacting with interstellar medium. In this study, we reanalyze the γ-ray emission in the directions of NGC 2403 and NGC 3424 using more than 16.5 yr Fermi-LAT data. NGC 3424 is found to be spatially coincident with the detected γ-ray source, while NGC 2403 is significantly offset from the nearest γ-ray source, suggesting an implausible association. We confirm the previously reported variability of both γ-ray sources and the significant deviation from the L γ –L IR correlation when assuming an association of both γ-ray sources with the two galaxies. Our findings lend further support to the interpretation that their γ-ray emission is driven primarily by alternative radiative processes—rather than by star formation activity—such as the ejecta of the Type IIP supernova SN 2004dj in NGC 2403 interacting with a surrounding high-density shell and an obscured active galactic nucleus in NGC 3424.

Liu, Linjie [Chinese Academy of Sciences (CAS), Ku↗
DOE OSTI2024

Advanced Measurements for Resilient Integration of Inverter-Based Resources: PROGRESS MATRIX Final Report

As nearly every aspect of the electric power grid undergoes rapid change, measurement technologies that support grid operation and planning must evolve as well. The rapid large-scale deployment of inverter-based resources (IBRs) vital to achieving the nation’s clean energy goals has in some cases led to negative impacts on the reliability and security of the bulk power system (BPS). Advanced power system measurements, including synchronized phasor and waveform measurements, are key to making IBR integration secure and reliable. To this end, the Department of Energy (DOE) initiated the PROGRESS MATRIX project to develop advanced measurement capabilities and analytics that will accelerate adoption of IBRs while improving the reliability and resilience of the BPS. This report discusses the outcomes of the project, which was a joint effort between the Pacific Northwest National Laboratory (PNNL), Oak Ridge National Laboratory (ORNL), the National Renewable Energy Laboratory (NREL), and Lawrence Berkeley National Laboratory (LBNL). In the project’s first year, PNNL, NREL, and ORNL partnered with the Bonneville Power Administration (BPA), the Western Area Power Administration (WAPA), and Kauai Island Utility Cooperative (KIUC) to understand their existing measurement capabilities and the gaps limiting deployment of IBR-focused measurement systems and analytics. The other primary activity in the first year was deployment of GridSweep instruments, which provide unprecedented precision in waveform measurement while probing distribution systems. The instruments were deployed at Dominion Energy and the University of California, Riverside. In the project’s second year, the input from partner utilities and collected measurements were used to advance measurement capabilities. Twelve analytical methods spanning disturbance analysis, power plant evaluation, feeder evaluation, and modeling were developed. Two software tools were developed, one to analyze GridSweep measurements and another to automatically evaluate the control performance of power plants connected to the BPS. Testbeds at ORNL and NREL were augmented to better enable studies of IBR integration. The project culminated in demonstrations of these analytical methods, software tools, and testbeds, both in the field and in the laboratory. This report discusses these various accomplishments and documents the significant progress in developing advanced measurement capabilities to support the secure, reliable, and accelerated adoption of IBRs in the BPS.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Spin-Controllable Dynamics in Defect-Engineered Carbon Nanotubes as Single Photon Emitters: Data-Driven Modeling and Computations

Quantum technologies, such as quantum computing and sensing, require efficient single-photon emission (SPE) sources that operate at room temperature in telecom wavelengths. While several materials can serve as SPE sources, no single platform meets all the criteria for efficiency, ambient operation, and scalability. Single-walled carbon nanotubes (SWCNTs) with covalently attached molecules offer a promising solution. Their SPE can be easily tuned via modifications of the SWCNT's diameter, chirality, and bonded molecules, enabling emission across near-IR to telecom wavelengths at ambient conditions. However, to fully realize the potential of SWCNTs and unlock their quantum capabilities, a deeper understanding of how structural defects from molecular adducts affect their emission and competing photoexcited processes is essential. To address this gap in our knowledge, this project combined quantum chemistry calculations with data-driven methods of cheminformatics (QSAR) and machine learning (ML). The developed computational approaches have provided several design strategies for covalent functionalization of SWCNTs to improve their optical response. The collaboration with Los Alamos National Lab (LANL) enabled direct comparison of computational and experimental data, facilitating method validation. This partnership was enhanced through access to LANL's Center for Integrated Nanotechnologies (CINT) utilizing User Facility Program and summer internships, which provided three NDSU graduate students with hands-on experience at LANL. The outcomes of this project included (1) Advancing the current stage of computational methods in accurate modeling of non-adiabatic spin-dependent photoexcited dynamics and its applicability to nanosystems consisting of thousands of atoms, realized as open-access codes linked to existing DFT-based software; (2) Establishing the relationship between the structure of adducts and SWCNTs and intrinsic excitonic and spin properties of defect states for guiding novel synthetic strategies and experimental probes of chemically functionalized SWCNTs as near-IR emitting materials; (3) Generating virtual libraries of hypothetical functionalized SWCNTs for virtual screening of their chemical structures and optical properties, leveraging new functionalities of SWCNTs; (4) Offering a unique experience for NDSU graduate students that prepared them for future scientific careers related to materials modeling and big data processing. These results were summarized in 12 published journal papers and 3 recently submitted papers. One of a key finding is that the position of defect sites on the SWCNT surface primarily drives the emission redshift (up to 100 meV), while the polarity of the defect-inducing molecules has a much smaller effect (~10 meV). However, the electron-donating or withdrawing properties of a molecule influence selecting reactivity of defect sites. These insights important for optimizing synthetic protocols for desired emissions in SWCNTs. We also revealed that the interaction between two defects at various positions on the SWCNT enhances the redshift and optical activity of states, favoring strong near-IR emission. This suggests that manipulations in defect concentrations is a promising strategy for controlling efficient emission. Mostly important, the defect position was found controllable by the spin states of photoexcited intermediates: Excited aromatic molecules form ortho defects with SWCNTs at their singlet states in the presence of oxygen, while oxygen-free conditions favor para defects via the triplet-state mechanism. Additionally, a heat-activated [2+2] cycloaddition reaction facilitates divalent defect formation with fewer bonding positions that narrows emission bands. These groundbreaking findings have been experimentally validated and significantly advance our understanding of defect chemistry in SWCNTs. Using a novel encoding technique and 3D-MoRSE descriptors, we developed highly accurate ML/QSAR models to predict both the 3D structure and optical properties of SWCNTs with chemical defects. This model enabled the creation of a virtual library of 125,556 structures, providing new insights into the relationship between SWCNT-defect structure and emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Active Layer Depth and Permafrost Temperatures at the Teller 47 Field Site, Seward Peninsula, Alaska, 2022

With extreme climate warming in the Arctic, there is increasing focus on mapping permafrost stability and improving understanding of the impacts of thawing permafrost. Summer active layer depths and temperatures at the top of the permafrost were collected at the Teller 47 field site on the Seward Peninsula, Alaska to better understand permafrost thermal state in areas of discontinuous permafrost. Measurements were taken between August 14th and August 20th, 2022. Active layer depths were measured with a 120 cm thaw probe, and temperature measurements were taken with a SpotOn Temperature probe at the top of permafrost and at a maximum depth of XYZ, when no near-surface permafrost (within 120 cm of the surface) was present. Measurements were co-located with ground surface displacement measurements, which can be found in the associated dataset, NGA254. Precise location data were collected at each observation point using a GNSS RTK GPS unit. This dataset contains a *.csv file of permafrost temperature and active layer depths and a *.kml file of measurement locations.The Next-Generation Ecosystem Experiments: Arctic (NGEE Arctic), was a research effort to reduce uncertainty in Earth System Models by developing a predictive understanding of carbon-rich Arctic ecosystems and feedbacks to climate. NGEE Arctic was supported by the Department of Energy’s Office of Biological and Environmental Research. The NGEE Arctic project had two field research sites: 1) located within the Arctic polygonal tundra coastal region on the Barrow Environmental Observatory (BEO) and the North Slope near Utqiagvik (Barrow), Alaska and 2) multiple areas on the discontinuous permafrost region of the Seward Peninsula north of Nome, Alaska. Through observations, experiments, and synthesis with existing datasets, NGEE Arctic provided an enhanced knowledge base for multi-scale modeling and contributed to improved process representation at global pan-Arctic scales within the Department of Energy’s Earth system Model (the Energy Exascale Earth System Model, or E3SM), and specifically within the E3SM Land Model component (ELM).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

59 Co(p,X) spallation reaction cross sections for 250 MeV to 2 GeV protons

Cobalt is an advantageous target for probing the physics of nuclear spallation, because it is a naturally mono-isotopic element ( 59 Co), and its per-nucleon binding energy (BE/A = 8.768 MeV) is near the maximum value for all nuclei. We measured nuclear spallation cross sections for the 59 Co(p,X) reaction at five kinetic energies ranging from 250 MeV to 2 GeV. Cross sections for the production of 58 Co, 57 Co, 57 Mn, 56 Co, 56 Mn, 56 Cr, 55 Fe, 53 Fe, 54 Mn, 52 Mn, 51 Cr, 49 Cr, 48 V, 47 Sc, 46 Sc, 44 Sc, and 44 Scm are reported. Where comparable data exist in the EXFOR reaction database, we find that our measured cross sections generally agree. In many cases, we provide data for reactions or energies not currently reported in EXFOR. Our cross sections also provide evidence for the presence of α-clusters within the 59 Co nucleus, a surprising result given the asymmetry in Z (27) and N (32) for this nucleus. Finally, we use our measurements to evaluate the accuracy of spallation cross section simulations from GEANT4-based radiation transport toolkit, performed with the INCLXX-, Bertini-, and Binary-ion-cascade (BIC) based physics lists. This benchmarking activity revealed that the simulations overestimated the cross sections by a factor of ∼2–4 on average, and that the INCL-XX physics list provides the most reliable results. This evaluation informs the selection of the GEANT4 physics lists used for the analysis of data from NASA’s Psyche mission, which will measure γ rays and neutrons resulting from spallation reactions occurring on the surface of an asteroid whose surface is thought to be rich in iron-nickel metal.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Energy scale and resolution for anti-$k_t$ jets with radius parameters $R$ = 0.2 and 0.6 measured in proton-proton collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

Jets with different radius parameters R are an important tool for probing quantum chromodynamics processes at different angular scales. Jets with small R = 0.2 are instrumental in measurements of the substructure of large-R jets resulting from collimated hadronic decays of energetic W, Z, and Higgs bosons, top quarks, and of potential new resonances. This paper presents measurements of the energy scale, resolution, and associated uncertainties of jets with radius parameters R = 0.2 and 0.6, obtained using the ATLAS detector. The results are based on 37 fb -1 of proton–proton collision data from the Large Hadron Collider at a centre-of-mass energy of $\sqrt{s}$ = 13 TeV. A new in situ method for measuring jet energy scale differences between data and Monte Carlo simulations is presented. The systematic uncertainties in the jet energy scale for central jets $(|\eta | < 1.2)$ typically vary from 1% to about 5% as a function of $|\eta |$ at very low transverse momentum, $p_T$ of around 20 GeV for both R = 0.2 and 0.6 jets. The relative energy resolution ranges from (35 ± 6)% at $p_T$ = 20 GeV to (6 ± 0.5)% at $p_T$ = 300 GeV for central R = 0.2 jets, and is found to be slightly worse for R + 0.6 jets. Finally, the effect of close-by hadronic activity on the jet energy scale is investigated and is found to be well modelled by the ATLAS Monte Carlo simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗