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DOE OSTI2024

Overview of the Fiber System for the Dark Energy Spectroscopic Instrument

The Dark Energy Spectroscopic Instrument (DESI) is a revolutionary instrument designed for precise measurements of cosmic distances and the investigation of dark energy. DESI utilizes 5000 optical fibers to simultaneously measure the spectra of distant objects and aims to measure 40 million galaxies and quasars in a 5 yr survey. One of the critical challenges to DESI's success was ensuring that the fiber system was not only highly efficient but also delivered a highly stable beam enabling more reliable sky subtraction for measurements of faint objects. We achieved this stability by minimizing the stress on the fiber system during the manufacture and operation of the telescope and fiber positioning robots. We installed the DESI fiber system on the 4 m Mayall telescope with ≥99% of fibers intact, and the instrument has delivered superb optical performance throughout the initial years of the DESI survey, including ≥90% average throughput when injected with a focal ratio of ~f/3.9 as delivered by the primary focus corrector, excluding fiber absorption losses. The design of DESI required multiple innovations to achieve these requirements, such as cleaved fibers bonded with a UV-curing epoxy to glass ferrules in the focal plane and fusion splicing instead of physical connectors. In this paper, we describe the development, delivery, and installation of the fiber system, the innovations that made the state-of-the-art performance possible, and the key lessons learned that could benefit future projects.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Directly Fused Porphyrin‐Tetracyanopentacenequinone Conjugates: Role of the Cross‐Conjugated, Powerful Electron Acceptor in Promoting Highly Efficient Charge Separation

Tetracyanopentacenequinone, a powerful electron acceptor, is fused directly to the porphyrin π-system to create a new class of donor-acceptor conjugates. Owing to the direct fusion and electron-deficient property of tetracyanopentacenequinone, strong intramolecular charge transfer both in the ground and excited states was witnessed. As a control, porphyrin fused with pentacenequinone was also investigated. Upon complete spectral and electrochemical characterization, the excited state properties were initially probed by time-dependent DFT studies, and the occurrence of electron transfer from different excited states was established. Free-energy calculations revealed higher exothermic electron transfer (>600 mV) than the control pentacenequinone-porphyrin systems. Pump-probe studies covering broad spatial and temporal regions revealed efficient excited state charge separation. This was unlike the control pentacenequinone-porphyrin system, where slow charge separation was witnessed only in the case of the zinc derivatives but not the free-base ones, followed by the populating of the triplet excited state. The lifetimes of the charge-separated states ranged between 30–500 ps depending on the solvent and metal ion in the porphyrin cavity. Nanosecond transient absorption studies established the charge recombination path to populate the triplet state of porphyrin or directly to the ground state as a function of solvent polarity and the nature of the conjugate. Furthermore, the significance of cross-conjugated tetracyanopentacenequinone fused directly to the porphyrin π system in promoting highly exothermic and efficient charge separation, irrespective of its cross conjugation, is borne out from this study.

Cross conjugation↗

DOE OSTI2024

Effects of dimensionality on the electronic structure of Ruddlesden-Popper chromates Sr n+1 ⁢Cr n ⁢O 3⁢n+1

Transition-metal oxides host a wide variety of electronic phenomena that can be significantly influenced by the effective dimensionality of the system under consideration. These include charge, spin, and orbital orderings, as well as unconventional superconductivity. In this context, the Ruddlesden-Popper chromates Sr n+1 Cr n O 3n+1 emerge as a particularly intriguing series of materials. Formally, the chromium atom displays a rather special 4+ oxidation state throughout the entire series. However, the effective dimensionality changes from quasi-2D to 3D as n increases from 1 to ∞. As a result, the insulating antiferromagnetic behavior observed for n = 1, 2, 3 transforms into itinerant antiferromagnetism with reduced transition temperature for the n = ∞ end member of the series, i.e., the perovskite SrCrO 3 . Further, distinct orbital orderings with exotic singlet states have been predicted for these systems. However, the lack of single-crystal bulk or thin-film samples has made experimental progress difficult. Here we demonstrate the synthesis of thin films of the perovskite SrCrO 3 and the associated layered chromates via oxide molecular beam epitaxy for n = 1 to n = 5. Our electrical transport measurements reveal a gradual evolution from a strongly insulating state in Sr 2 CrO 4 to a metallic state in the end member SrCrO 3 . X-ray absorption spectroscopy measurements demonstrate a varying hybridization strength of the Cr 4+ valence electrons across the series, helping to explain the trend in conduction. Finally, density functional theory calculations further confirm the observed transport trend and identify additional distortions present in the system.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Radiation-induced segregation in dilute Fe–Cr: A rate-theory framework for the Cr enrichment–depletion transition at the grain boundary

Radiation-induced segregation (RIS) poses a significant challenge for ferritic Fe–Cr alloys under irradiation, as it can compromise mechanical integrity and increase susceptibility to intergranular corrosion. Yet, the mechanisms governing Cr segregation remain incompletely understood. Here, in this study, we present a physics-based rate-theory model parameterized using self-consistent mean field theory-based Onsager transport coefficients to investigate RIS at the grain boundary in dilute Fe-(0.1 at. %) Cr. Under equal production rates of vacancies and self-interstitial atoms (SIA), and their equal absorption rates by bulk dislocations, the model simulates the experimentally observed transition from Cr enrichment at low temperatures to depletion at higher temperatures. Under these unbiased conditions, systematic investigation reveals that while temperature-dependent transport properties dictate the segregation direction, dose rate, grain size, and dislocation density only influence the magnitude and spatial extent of Cr segregation. However, under more realistic conditions of preferential vacancy production within damage cascade and/or preferential SIA absorption by bulk dislocations, the enrichment-to-depletion transition shifts to lower temperatures. Our findings demonstrate that RIS predictions based solely on transport coefficients are valid only under symmetric point defect flux conditions, and that biases in defect production and absorption must be considered for accurate predictions. This work provides a mechanistic framework for understanding RIS in ferritic alloys and informs alloy design for advanced nuclear systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Towards maintaining canine training aid integrity: Effects of environmental factors and operational use on the triacetone triperoxide polymer odor capture‐and‐release system

Abstract There are many factors that may affect the longevity of or guide the use of canine training aids. Literature to date has mainly focused on identifying the headspace volatiles associated with training aids or odors and only minimal research exists into how different variables may alter those volatiles. The current study examines several factors affecting canine training aids: humidity, air flow, transportation, and operational deployment, using the triacetone triperoxide polymer odor capture‐and‐release canine training aid (TATP POCR) as the target. The TATP POCR is an absorption‐based canine training aid developed to be used to safely train canines to detect the odor of the explosive TATP in operational settings. Comparisons of the TATP POCR to neat TATP are made throughout the manuscript. First, humidity increased the background components of the POCR matrix, as well as the amount of TATP recovered was above the POCR. Humidity thus affected the amount of TATP detected but did not prevent detection. Second, air flow lessened the lifetime of the TATP POCR. Third, the practice of using primary and secondary containment successfully prevented contamination, cross‐contamination, and significant target loss, thereby maintaining kit integrity. Finally, the absorption of background odors from training environments was not observed. TATP headspace concentrations between a Deployed and Control POCR kit were not significantly different at time 0 (i.e., upon opening), which suggests that the operational use does not affect the function of the TATP POCR system. This information provides pivotal evidence for explosives detection canine handlers or trainers who utilize the TATP POCR.

Legal Medicine↗

DOE OSTI2025

Spin-lattice entanglement in CoPS 3

Complex chalcogenides in the 𝑀⁢PS 3 family of materials (𝑀 =Mn, Fe, Co, and Ni) display remarkably different phase progressions depending upon the metal center orbital filling, character of the P–P linkage, and size of the van der Waals gap. There is also a stacking pattern and spin-state difference between the “lighter” and “heavier” transition-metal-containing systems that places CoPS 3 at the nexus of these activities. Despite these unique properties, this compound is underexplored. Here, we bring together Raman scattering spectroscopy and infrared absorption spectroscopy with x-ray techniques to identify a structural component to the 119 K magnetic ordering transition. With temperature-dependent Raman scattering, we discover a set of magnon-phonon pairs that engages in avoided crossings below 𝑇 Néel . Lastly, these findings point to strong spin-phonon entanglement as well as opportunities to control these effects under external stimuli.

Magnetism↗

DOE OSTI2025

Charge Transfer and Recombination Pathways through Fullerene Guests in Porphyrin-Based MOFs

Porphyrin-based metal–organic frameworks (MOFs) offer a unique platform for building porous donor–acceptor networks that exhibit long-lived charge separation and transport upon incorporation of electron acceptor guest species. Here, in this work, porphyrin-based MOFs, PCN-222(H 2 ) and PCN-222(Zn), synthesized as nanoparticle suspensions, are successfully infiltrated with fullerene acceptor molecules, C 60 or PC 61 BM, in both polar and nonpolar solvent environments. The location and relative binding strength of these guest species are evaluated through a combination of N 2 physisorption measurements, photoluminescence quenching, and UV–vis absorption titration experiments. Semiempirical tight binding calculations are used to screen potential locations of the fullerene guest within the MOF pores, and hybrid density functional theory (DFT)-computed interaction energies confirm the energetically favorable positions. The fundamental photophysics of these donor–acceptor host–guest combinations are probed using ultrafast transient absorption spectroscopy. Sub-picosecond electron transfer involving initial exciplex population is observed, with slow charge recombination lifetimes on the order of τ ~1 ns for all systems in both dimethylformamide and 1,4-dioxane. Charge recombination occurs through population of fullerene and/or framework porphyrin triplet states depending on the porphyrin metalation status. The photophysics of the fullerene-loaded MOFs are discussed in the context of relevant porphyrin–fullerene donor–acceptor molecules to highlight the unique role of the framework environment in dictating photoinduced electron transfer and decay pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

U redox state tracked in mineralized hydrothermal carbonate with implications for U-Pb geochronology

U-Pb carbonate geochronology can directly constrain the timing and rates of important geological processes. However, the mechanisms and controls on U incorporation, distribution, and retention in carbonate minerals remain unclear, limiting geological interpretations. Here X-ray absorption spectroscopy (µXAS) and in-situ U-Pb carbonate geochronology are combined to temporally track U distribution and redox state in a porphyry-epithermal system. In this setting, multiple generations of carbonate minerals record fluid conditions and processes which control the solubility and deposition of metals, including U. This novel approach provides the first evidence of both oxidized UO 2 2+ and reduced U 4+ species in temporally distinct generations of carbonate within a single sample. Preservation of two different U oxidation states during discrete precipitation events requires U retentivity within older domains, demonstrating that the U-Pb carbonate geochronometer is robust under hydrothermal conditions. Furthermore, crystal zones with abundant fluid/vapour inclusions linked to boiling processes coincide with relatively high levels of U and favourable U/Pb. Targeting carbonate domains with these textures may therefore increase success in U-Pb geochronology. U-Pb carbonate dating combined with µXAS can track the temporal evolution of processes critical for metal deposition in long-lived and multistage hydrothermal-magmatic ore deposit settings.

58 GEOSCIENCES↗

DOE OSTI2025

Optimization and quantification of silver( II ) for mediated electrochemical oxidation applications

Mediated electrochemical oxidation (MEO) is a low-temperature, low-pressure, aqueous mineralization process used to treat organic waste. A powerful metal oxidant is used as a mediator in an acidic solution. Although Ce and Co are thoroughly studied mediators, Ag is a preferred choice because of the higher efficiency rates of mineralization observed with this system. Importantly, the quantification methodology and spectroscopic characteristics of the Ag(II) ion must be obtained. In this study, we determined molar extinction coefficients of the primary absorption band associated with the Ag(II) ion in 2–9 M HNO 3 solution. The optimization of Ag(II) electrooxidation was also determined by altering parameters such as HNO 3 concentration, mediator concentration, and temperature. The optimization studies and extinction coefficient data provide parameters for implementation of Ag as a suitable mediator for MEO processing of organic waste.

Schrage, Briana R. [Oak Ridge National Laboratory ↗

DOE OSTI2025

Stratified wind from a super-Eddington X-ray binary is slower than expected

Accretion disks in strong gravity ubiquitously produce winds, seen as blueshifted absorption lines in the X-ray band of both stellar mass X-ray binaries (black holes and neutron stars) and supermassive black holes. Some of the most powerful winds (termed Eddington winds) are expected to arise from systems in which radiation pressure is sufficient to unbind material from the inner disk (L ≳ L Edd ). These winds should be extremely fast and carry a large amount of kinetic power, which, when associated with supermassive black holes, would make them a prime contender for the feedback mechanism linking the growth of those black holes with their host galaxies. Here we show the XRISM Resolve spectrum of the galactic neutron star X-ray binary, GX 13+1, which reveals one of the densest winds ever seen in absorption lines. This Compton-thick wind significantly attenuates the flux, making it appear faint, although it is intrinsically more luminous than usual (L ≳ L Edd ). However, the wind is extremely slow, more consistent with the predictions of thermal-radiative winds launched by X-ray irradiation of the outer disk than with the expected Eddington wind driven by radiation pressure from the inner disk. This puts new constraints on the origin of winds from bright accretion flows in binaries, but also highlights the very different origin required for the ultrafast (v ~ 0.3c) winds seen in recent Resolve observations of a supermassive black hole at a similarly high Eddington ratio.

Audard, Marc [Univ. of Geneva, Versoix (Switzerlan↗

DOE OSTI2025

X-ray Spectroscopy Characterization of Electronic Structure and Metal–Metal Bonding in Dicobalt Complexes

Developing multimetallic complexes with tunable metal–metal interactions has long been a target of synthetic inorganic chemistry efforts due to the unique properties that such compounds can exhibit. However, understanding relationships between metal–metal bonding and chemical properties is challenging due to system-dependent factors that influence metal–metal and metal–ligand interactions, including ligand identity, coordination geometry, and metal–metal distance. In this work, we apply X-ray absorption and emission spectroscopy and quantum chemical calculations to describe electronic structure and bonding in a series of dicobalt complexes. The compounds with silane ligands and pseudo-octahedral coordination geometry exhibit Co–Co σ and multicentered bonding character, which we characterize from both the occupied and vacant perspectives via their contributions to the Co X-ray emission and absorption spectra, respectively. In contrast, the dicobalt complexes with a pseudotetrahedral coordination environment do not exhibit Co–Co bonding due to symmetry constraints on orbital overlap. We extend these insights to the theoretical evaluation of related dicobalt complexes to explain how ligand coordination and symmetry dictate the presence or absence of a Co–Co bond. In conclusion, this work highlights how fundamental insights into electronic structure and bonding through X-ray spectroscopy uncover important factors governing metal–metal interactions and guide the rational design of multimetallic complexes with tunable metal–metal bonds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Predictions of m/n = 2/1 neoclassical tearing mode stabilization via high field side lower hybrid current drive on the DIII-D tokamak

Neoclassical tearing modes (NTMs) are a class of resistive instabilities that arise in tokamaks at rational surfaces and form magnetic islands. These islands flatten the pressure gradient, reducing plasma performance and may lead to disruptions if they grow large enough. Driving current within the island can stabilize the NTM, which has been achieved with electron cyclotron current drive (ECCD) on multiple devices. An alternative to ECCD is lower hybrid current drive (LHCD), which offers the advantages of increased current drive efficiency and reduced system cost. LHCD has been viewed as poorly suited for NTM suppression due to the large spatial extent of the driven current when in the multi-pass absorption regime (as has been the case in all past LHCD experiments). However, the driven current is more localized when in the single pass absorption regime, as is predicted for the DIII-D high field side (HFS) LHCD experiment. This work evaluates the feasibility of NTM suppression with HFS LHCD on DIII-D by predicting the island growth rate for a set of representative DIII-D plasmas via the modified Rutherford equation with and without the application of LHCD. In these plasmas, NTM suppression is achieved at reasonable power levels, even with finite misalignment between LH current and the island. The effect of current condensation was included and found to be most significant at smaller island sizes, assuming an experimentally typical temperature perturbation amplitude of 10%.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Slope Efficiency and Voltage Reduction at High Current Densities in AlInGaAs Diode Lasers

Here, the slope efficiency and drive voltage of broad area AlInGaAs laser diodes near 865 nm is observed to decrease significantly under quasi-CW pulsed operation at currents well above threshold, in a manner that cannot be explained by thermal effects or carrier leakage over heterojunction barriers. Simulations show that the slope efficiency reduction is explicable by increased free carrier absorption in the waveguide region. Empirical formulas are presented to represent these effects in a closed analytic form suitable for use in simulators for diode-pumped laser systems.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

A Comparison of CdS and Zn(O,S) Buffer Layers in (Ag,Cu)(In,Ga)Se2 Solar Cells

Cu(In,Ga)Se 2 -based solar cells typically use a C dS buffer layer, even though its relatively low bandgap causes parasitic absorption. While alternatives to CdS have been explored in other studies, limited results have been shown for Ag-alloyed CIGS (ACIGS). In this study, ACIGS solar cells with both CdS and Zn(O,S) buffer layers were fabricated and compared for solar cell performance. The Zn(O,S) buffer slightly improved J sc through reduced absorption, although surface optimization is necessary. The Zn(O,S) ACIGS also had improved FF through reduced series resistance and ideality factor, which could be improved further through optimization. However, the Voc in the Zn(O,S) samples was reduced, likely due to increased bulk and front interface recombination. This study shows the promise of Zn(O,S) as a buffer layer in ACIGS solar cells and suggests pathways for further improvement.

absorption↗

DOE OSTI2024

Abstract for CRADA between Capture6 CORP and NETL

The National Energy Technology Laboratory (NETL) and Capture6 CORP (Participant) will collaborate to refine Capture6’s transformative air contactor design for optimal direct air capture (DAC) under an awarded project from the Department of Energy’s Direct Air Capture Pre-Commercialization Technology Prize. Current cooling tower designs require exponentially more resources as the concentration of CO 2 in the gas phase decreases, resulting in a low conversion rate of carbonates, a large physical footprint, and high evaporation of water, which consequently limits the energy and water benefits that a DAC process can create. Capture6’s innovative tower design AURA (Absorption Unit Reactor for Ambient air) seeks to improve the mass transfer characteristics of legacy cooling towers and reduces total energy demand by: (1) introducing laminar and turbulent flow to increase mass transfer, (2) generating a solvent gradient to improve CO 2 absorption, (3) leveraging venturi and packed towers to increase the surface for the mass-transfer process, (4) adding charged/cool plates to reduce overall water loss in the system, and (5) utilizing surfactant additives to increase mass transfer. The collaboration will facilitate the deployment of technologies that reduce the total energy required and carbon footprint of solvent-based carbon dioxide removal (CDR) technologies. The anticipated results support NETL’s goal of fostering rapid development and commercialization pathways for technologies that remove CO 2 from the atmosphere.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Design, Build, and Initial Testing of a Portable Methane Measurement Platform

The quantification of methane concentrations in air is essential for the quantification of methane emissions, which in turn is necessary to determine absolute emissions and the efficacy of emission mitigation strategies. These are essential if countries are to meet climate goals. Large-scale deployment of methane analyzers across millions of emission sites is prohibitively expensive, and lower-cost instrumentation has been recently developed as an alternative. Currently, it is unclear how cheaper instrumentation will affect measurement resolution or accuracy. To test this, the Wireless Autonomous Transportable Methane Emission Reporting System (WATCH 4 ERS) has been developed, comprising four commercially available sensing technologies: metal oxide (MOx,), Non-dispersion Infrared (NDIR), integrated infrared (INIR), and tunable diode laser absorption spectrometer (TDLAS). WATCHERS is the accumulated knowledge of several long-term methane measurement projects at Colorado State University’s Methane Emission Technology Evaluation Center (METEC), and this study describes the integration of these sensors into a single unit and reports initial instrument response to calibration procedures and controlled release experiments. Specifically, this paper aims to describe the development of the WATCH 4 ERS unit, report initial sensor responses, and describe future research goals. Meanwhile, future work will use data gathered by multiple WATCH 4 ERS units to 1. better understand the cost–benefit balance of methane sensors, and 2. identify how decreasing instrumentation costs could increase deployment coverage and therefore inform large-scale methane monitoring strategies. Both calibration and response experiments indicate the INIR has little practical use for measuring methane concentrations less than 500 ppm. The MOx sensor is shown to have a logarithmic response to methane concentration change between background and 600 ppm but it is strongly suggested that passively sampling MOx sensors cannot respond fast enough to report concentrations that change in a sub-minute time frame. The NDIR sensor reported a linear change to methane concentration between background and 600 ppm, although there was a noticeable lag in reporting changing concentration, especially at higher values, and individual peaks could be observed throughout the experiment even when the plumes were released 5 s apart. The TDLAS sensor reported all changes in concentration but remains prohibitively expensive. Our findings suggest that each sensor technology could be optimized by either operational design or deployment location to quantify methane emissions. The WATCH4ERS units will be deployed in real-world environments to investigate the utility of each in the future.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Engineering-Scale Testing of the Biphasic Solvent Based CO 2 Absorption Capture Technology at a Covanta Waste-to-Energy Facility

The original goals of this project were to advance the development and demonstration of the Biphasic CO 2 Absorption Process (BiCAP) technology for CO 2 capture from waste-to-energy (WTE) generation at a 2.5 tonne per day (TPD) engineering scale. This project has primarily focused on the basic design of the 2.5 TPD pilot system within the inside battery limits pertaining to CO 2 capture. The project also conducted a preliminary techno-economic analysis (TEA) for BiCAP at a scale of 100,000 tonne per year (TPY) of CO 2 capture and a preliminary life cycle analysis (LCA) with a primary focus on the environmental impacts related to global warming potential.

09 BIOMASS FUELS↗

DOE OSTI2025

Best practices for in-situ and operando techniques within electrocatalytic systems

In-situ and operando techniques in heterogeneous electrocatalysis are a powerful tool used to elucidate reaction mechanisms. Ultimately, they are key in determining concrete links between a catalyst’s physical/electronic structure and its activity en route to designing next-generation systems. To this end, the exact execution and interpretation of these lines of experiments is critical as this determines the strength of conclusions that can be drawn and what uncertainties remain. Instead of focusing on how techniques were used to understand systems, as is the case with most reviews on the topic, this work instead initiates a nuanced discussion of 1) how to best carry out each technique and 2) initiate a nuanced analysis of which level of insights can be drawn from the set of in-situ or operando experiments/controls carried out. We focus on several commonly used techniques, including vibrational (IR, Raman) spectroscopy, X-ray absorption spectroscopy and electrochemical mass spectrometry. In addition to this, we include sections of reactor design and the link with theoretical modelling that are applicable across all techniques. While we focus on heterogeneous electrocatalysis, we make links when appropriate to the areas of photo- and thermo-catalytic systems. We highlight common pitfalls in the field, how to avoid them, and what sets of complementary experiments may be used to strengthen the analysis. We end with an overview of what gaps remain in in-situ and operando techniques and what innovations must be made to overcome them.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗