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DOE OSTI2024

Controlling the orbital Hall effect in gapped bilayer graphene in the terahertz regime

We study the orbital Hall effect (OHE) in the AC regime using bilayer graphene (BLG) as a prototypical material platform. While the unbiased BLG has gapless electronic spectra, applying a perpendicular electric field creates an energy band gap that can be continuously tuned from zero to high values. By exploiting this flexibility, we demonstrate the ability to control the behavior of AC orbital Hall conductivity. Particularly, we demonstrate that the orbital Hall conductivity at the neutrality point changes its signal at a critical frequency, the value of which is proportional to the perpendicular electric field. For BLG with narrow band gaps, the active frequency region for the AC OHE may extend to a few terahertz, which is experimentally accessible with current technologies. We also consider the introduction of a perpendicular magnetic field in the weak-coupling regime using first-order perturbation theory to illustrate how the breaking of time-reversal symmetry enables the emergence of the AC charge Hall effect in the charge-doped situation and modifies the AC orbital Hall conductivity. Our calculations suggest that BLG with narrow band gaps is a practical candidate for investigating time-dependent orbital angular momentum transport. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗

DOE OSTI2024

Utility-Scale Shared Energy Storage Deployment: Challenges, Research Gaps, and Opportunities

Although community energy storage (CES) and behind-the-meter (BTM) energy storage systems have been widely used to offer homeowners and communities a variety of localized benefits, their scalability and grid support functionalities are limited. On the other hand, utility-scale shared energy storage (USES) systems may offer a number of benefits for grid integration, scalability, and economic viability. When compared to BTM and CES alternatives, these large-scale systems provide more storage capacity, more efficient operations, and more economically viable options. The deployment of USES presents opportunities for optimizing grid performance, integrating renewable energy resources, and improving energy security at the community level. However, significant research gaps exist in optimizing the integration and operation of these systems, especially to allocate energy for consumer use, grid services, and enhancing energy resilience. This paper reviews the literature in this regard, focusing on the opportunities, research gaps, and challenges associated with USES deployment. Firstly, the paper provides an overview of USES systems and emphasizes their benefits. Secondly, the key challenges are identified, and research gaps associated with the operation and integration of these systems are highlighted. Lastly, some potential solutions and opportunities that can be adopted to facilitate the rapid deployment and management of USES are presented. Technological, economic, regulatory, and environmental aspects are also discussed in this paper, providing an overview of the current state and future prospects of this technology.

Gautam, Mukesh [BATTELLE (PACIFIC NW LAB)] (ORCID:↗

DOE OSTI2025

Gap-filled methane and carbon dioxide fluxes across two ecosystem states at the US-OWC AmeriFlux site (2015−2016, 2020−2022)

This dataset contains gap-filled measurements of methane flux (FCH4), net ecosystem CO2 exchange (NEE) partitioned into gross primary productivity (GPP) and ecosystem respiration (RE), as well as latent heat flux (LE) from a Great Lakes coastal freshwater wetland at the US-OWC AmeriFlux site. The dataset covers the peak growing seasons (June−September) of 2015−2016, dominated by Typha spp., and 2020−2022, characterized by floating-leaved species (lotus and water lily). These data were generated to investigate how rising water levels and vegetation shifts influence CH4 and CO2 fluxes across two distinct ecosystem states in this wetland. The dataset, provided in CSV format, includes half-hourly gap-filled flux data from June to September for 2015, 2016, 2020, 2021, and 2022. The gap-filled data refers to measurements where missing values due to instrument issues or quality control were filled using artificial neural networks (ANNs).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Hourly gap-filled meteorological data from PIE LTER measurements (2004-2023) used as drivers to run ELM PFLOTRAN simulations

This dataset contains continuous gap-filled precipitation, solar radiation, photosynthetically active radiation (PAR), air temperature, relative humidity, wind speed, and barometric pressure data recorded primarily at the Marshview Farm weather station within the Plum Island Long Term Ecosystems Research (PIE LTER) in Newbury Massachusetts (MA) from 2004 to 2023. We compiled the data set from published annual data packages in 15min resolution available on DataOne. Gaps were filled using different statistical techniques or available observations from the vicinity, e.g. the US-PLo and the US-PHM Ameriflux sites, also located within the PIE LTER. Flags are included in this dataset to indicate the origin of each data point. Metadata files ELMPFLOTRAN_met_dd.csv and ELMPFLOTRAN_met_flmd.csv contain more information on site locations, gap filling protocols, data variables, flags, and QA/QC methods. The data set was used in the spin up and simulations of a land surface model coupled to a biogeochemical reaction network (ELM PFLOTRAN) assessing impacts of hydrology and salinity input on methane fluxes in 2022 and 2023 (Sulman et al., 2024).

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Controlling the orbital Hall effect in gapped bilayer graphene in the terahertz regime

36 MATERIALS SCIENCE↗

DOE OSTI2024

Offshore Geologic Carbon Storage Data Collection and Data Gaps Analysis

This is a TRS documenting the Offshore Geologic Carbon Storage Data Collection. It describes the Data Collection web application and its creation as well as an accompanying Data Gaps Assessment. We present an interactive data collection and data gaps analysis to aggregate, understand, and disseminate the data that are publicly available to support offshore GCS in the United States. This data collection and data gaps analysis can be leveraged by stakeholders to understand where GCS may be viable offshore, create GCS project analogs, and address challenges to GCS in offshore environments.

58 GEOSCIENCES↗

DOE OSTI2024

NSTX-U – A national User Facility to close the key fusion gaps

This presentation lays out how the NSTX-U Research Program will help close the science and technology gaps for moving towards a Fusion Pilot Plant (FPP) and how this work is aligned with the Bold Decadal Vision. The science gap focuses on determining whether the good confinement trends in Spherical Tokamaks extends to lower collisionalities that are comparable to those expected in FPPs. The technology gap is one of mitigating the power exhaust in FPPs, and NSTX-U is uniquely positioned to test Liquid Metal components in the highest heat flux environment of any existing tokamak, spherical or otherwise.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

PFAS Removal by Ion Exchange Resins: Background and Knowledge Gaps with Respect to the Hanford Site

Per- and polyfluoroalkyl substances (PFAS) have been a rising concern for the past two decades, with the United States Department of Defense and Environmental Protection Agency investing millions of dollars in research into remediation and clean-up technologies. Due to the environmental persistence, toxicity, biological uptake, and ongoing changes in both federal and state regulatory space, understanding the fate and transport of PFAS compounds has been of growing concern to the US Department of Energy (DOE). The DOE’s Hanford Site is investigating historical use of PFAS and will be doing site characterization for PFAS. Thus, PFAS have not yet been identified as a contaminant concern in regulatory documents. Based on historical records that mention the discharge of aqueous film-forming foam containing PFAS and having on-site fire stations (a risk factor for PFAS contamination), it seems likely that environmental releases of PFAS may have occurred. Pump and treat (P&T) remediation is the selected remedy for multiple groundwater contaminant plumes at Hanford. These P&T systems use ion exchange (IX) as a component of aboveground treatment, with the specific resins depending on the target contaminants. There is potential that these IX resins may be able to remove PFAS from groundwater, but investigation is needed to understand affinity/selectivity and removal capacity given the groundwater composition and the operating conditions. This report provides background on PFAS uses and chemistry, then provides a review of IX resin applications for PFAS, identifying knowledge gaps. Recommendations are provided regarding research needed to address knowledge gaps and acquire information needed to propose IX as a future PFAS remediation technology at the Hanford Site, as well as other U.S. Department of Energy sites. Generally, PFAS compounds are fluorinated substances that contain at least one fully fluorinated methyl or methylene carbon – with a few noted exceptions, any chemical with at least a perfluorinated methyl group (–CF3) or a perfluorinated methylene group (–CF2–) is a PFAS. These chemical compounds are characterized as non-biodegradable, non-reactive, non-photolytic, and hydrolysis resistant. This makes them highly recalcitrant within the environment, however polyfluoroalkyl materials are less recalcitrant as the carbon chains contain C–H bonds which are more easily broken than carbon – fluorine (C–F) bonds. The backbone carbon structures are commonly punctuated with a head group, the most well-known of them are perfluorooctanesulfonic acid and perfluorooctanoic acid, which possess a sulfonate and a carboxylate group, respectively. IX resins are marketed for the removal of PFAS from water systems and industrial water, however, the mechanism of removal is not as well understood as for anion or cation removal. A better understanding of the mechanism of removal would enable the development of IX resins that have improved specificity for PFAS removal. Four knowledge gaps were identified: 1) the effect of dissolved ions on the IX resin PFAS removal effectiveness, 2) the effect of additional primary contaminants of concern (PCOCs) or secondary contaminants of concern (SCOCs) on the effectiveness of PFAS via IX resin, 3) the mechanisms of PFAS removal from water, and 4) practical solutions to IX resin regeneration and waste disposal.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

The General Antiparticle Spectrometer (GAPS) Antarctic Balloon Payload

The General Antiparticle Spectrometer (GAPS) is an Antarctic stratospheric balloon mission designed to provide unmatched sensitivity to low-energy (<0.25 GeV/n) cosmic-ray antiprotons, antideuterons, and antihelium nuclei as signatures of dark matter. The distinctive GAPS particle identification technique relies on measuring the energy loss along the track of an incoming antinucleus as it slows down and is captured into an exotic atom, and then detecting the de-excitation X-rays and the nuclear annihilation products. This measurement is realized using a Tracker composed of more than 1000 custom silicon strip detectors and a plastic scintillator time-of-flight (TOF) system instrumenting more than 40m$^2$. Together, these subsystems provide the velocity and energy resolution, stopping power, particle tracking, and X-ray identification necessary to distinguish rare antinucleus signals from the abundant positive-nucleus backgrounds, all within the constraints of a high-altitude mission. A multi-loop capillary heat pipe system has been developed to maintain the tracker operating temperature with significant mass and power savings over a conventional pump-based system. The first GAPS science payload flew for 25 days during the 2025/26 NASA Antarctic balloon campaign. We detail the design, integration, and commissioning of the payload prior to flight.

Aoyama, Kazutaka [JAXA, Sagamihara]↗

DOE OSTI2024

AGR-5/6/7 CAPSULE 1 THERMAL MODEL WITH OFFSET GAS GAPS

Fuel compact temperatures are a crucial factor in assessing the irradiation performance of tristructural isotropic (TRISO) fuel particles. In the absence of direct measurement, fuel compact temperatures were calculated using a 3 D finite-element thermal model that was subject to simulation uncertainty. The most dominant factor in the uncertainty of calculated fuel temperatures is the gas gap uncertainty caused by the graphite holder nub-to-capsule clearance. This thermal model was revised to examine the most probable graphite offset position for Capsule 1 for four different days during the irradiation. In the analysis, the offset distance and azimuthal direction at both the top and bottom of the holder were varied. The best-fit offset was estimated based on the minimum root mean square error (RMSE) of the residuals (measured minus calculated thermocouple [TC] temperatures) for the operational TCs in Capsule 1. Near the end of the irradiation, when the graphite had shrunk and the gas gaps had grown, a peak temperature was found with maximum offset along the TC lines, with nickel introducing a potential mechanism for fuel particle failures.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Bismuthene Under Cover: Graphene Intercalation of a Large Gap Quantum Spin Hall Insulator

Abstract The quantum spin Hall insulator bismuthene, a two‐third monolayer of bismuth on SiC(0001), is distinguished by helical metallic edge states that are protected by a groundbreaking 800 meV topological gap, making it ideal for room temperature applications. This massive gap inversion arises from a unique synergy between flat honeycomb structure, strong spin orbit coupling, and an orbital filtering effect that is mediated by the substrate. However, the rapid oxidation of bismuthene in air has severely hindered the development of applications, so far confining experiments to ultra‐high vacuum conditions. Intercalating bismuthene between SiC and a protective sheet of graphene, this barrier is successfully overcome. As demonstrated by scanning tunneling microscopy and photoemission spectroscopy, graphene intercalation preserves the structural and topological integrity of bismuthene, while effectively shielding it from oxidation in air. Hereby, hydrogen is identified as the critical process gas that was missing in previous bismuth intercalation attempts. These findings facilitate ex‐situ experiments and pave the way for the development of bismuthene based devices, signaling a significant step forward in the development of next‐generation technologies.

Chemistry↗

DOE OSTI2025

Integration of hydrophobic gas diffusion layers for zero-gap electrolyzers to enable highly energy-efficient CO 2 electrolysis to C 2 products

Electrochemical CO 2 reduction (eCO2R) is an attractive route for mitigating global CO 2 emissions while producing value-added chemicals. Ethylene is one product of eCO2R and is an essential industrial precursor with a global market of $230 billion. The large-scale implementation of C 2 H 4 -selective CO 2 electrolyzers remains challenging because of low energy efficiencies. In this work, we develop the design principles necessary for incorporating an expanded polytetrafluoroethylene (ePTFE) electrode into a zero-gap electrolyzer while simultaneously developing an integrated electrical front contact that reduces the ohmic resistances inherent to electrically insulating gas diffusion layers. By co-designing the catalyst layer, gas diffusion medium, and operating conditions for a zero-gap ePTFE gas diffusion electrode (GDE), we achieved a full-cell voltage of 2.5 V at 200 mA cm −2 at 25 cm 2 geometric area cell with Faradaic efficiencies of 48% for ethylene and 40% for ethanol. This work highlights strategies for developing a scalable, stable, and highly energy-efficient eCO2R for C 2 products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Low-symmetry polymorph of GaP upends bonding paradigms of metallic high-pressure III–V compounds

Here, the pressure-induced polymorphism of binary octet compounds has long been considered a settled problem although the possible atomic disordering of some phases remains a puzzling observation. Taking GaP as a case study, we conclude, through x-ray microdiffraction and first-principles calculations, that its high-pressure metallic phase (previously reported as being disordered) adopts in fact an ordered base-centered monoclinic structure previously unknown in this class of compounds. The formation of layered patterns with variable degrees of interlayer dimerization, as observed in GaP, marks a paradigm shift of our understanding of ordering in octet high-pressure phases which calls for a more extensive re-examination. A rich polymorphism with fine tuning of chemical and physical properties can be envisioned.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Full-scale validation gaps and opportunities for low-head hydropower: a review and perspective

Hydropower is undergoing technological innovation as future development increasingly targets low-head sites (<10 m), primarily through retrofits, rehabilitation, and upgrades of existing infrastructure. This shift toward smaller systems creates a timely opportunity: unlike conventional large projects, many emerging low-head technologies may be small enough for direct full-scale validation. Full-scale testing is particularly important for environmental mitigation technologies, including fish passage, sediment continuity, and water-quality improvements, whose performance is difficult to assess reliably using reduced-scale models. Yet adoption remains constrained by the limited risk-bearing capacity of small hydropower owners, discouraging manufacturers from bringing unvalidated technologies to market. This review and perspective paper examines hydropower trends driving innovation, selected emerging technologies, conventional testing methods, and current U.S. testing capabilities as a case study. We then evaluate the gap between existing capabilities and the needs of low-head powertrains and environmental mitigation measures. Many technologies exceed existing facility flow capacities; in the U.S., the highest combined head–flow capability is limited to 5.66 m3/s, compared with median and 90th-percentile low-head turbine-unit flows of 14.3 and 60 m3/s. To mitigate this gap, we advocate repurposing large, retired, or underused hydraulic infrastructure as full-scale testing facilities to reduce first-adoption risk and support sustainable low-head hydropower deployment.

Tseng, Chien-Yung [Colorado State University, Fort↗

DOE OSTI2025

The Reliability of Hybrid Functionals for Accurate Fundamental and Optical Gap Prediction of Bulk Solids and Surfaces

Hybrid functionals have been considered insufficiently reliable for the prediction of band gaps in solids and surfaces. We revisit this issue with a new generation of optimally tuned range-separated hybrid functionals, focusing on the reconstructed Si(111)-(2×1) and Ge(111)-(2×1) surfaces. We show that certain hybrid functionals can accurately predict the surface-state and bulk fundamental and optical gaps, as well as projected band structures of these surfaces, by combining ground-state and time-dependent density functional theory.

Sagredo, Francisca↗

DOE OSTI2025

The Singlet–Triplet Gap of Cyclobutadiene: The CIPSI-Driven CC( P ; Q ) Study

An accurate determination of singlet−triplet gaps in biradicals, including cyclobutadiene in the automerization barrier region where one has to balance the substantial nondynamical many-electron correlation effects characterizing the singlet ground state with the predominantly dynamical correlations of the lowest-energy triplet, remains a challenge for many quantum chemistry methods. High-level coupled-cluster (CC) approaches, such as the CC method with a full treatment of singly, doubly, and triply excited clusters (CCSDT), are often capable of providing reliable results, but routine application of such methods is hindered by their high computational costs. We have recently proposed a practical alternative to converging the CCSDT energetics at small fractions of the computational effort, even when electron correlations become stronger and connected triply excited clusters are larger and nonperturbative, by merging the CC(P;Q) moment expansions with the selected configuration interaction methodology abbreviated as CIPSI. We demonstrate that one can accurately approximate the highly accurate CCSDT potential surfaces characterizing the lowest singlet and triplet states of cyclobutadiene along the automerization coordinate and the gap between them using tiny fractions of triply excited cluster amplitudes identified with the help of relatively inexpensive CIPSI Hamiltonian diagonalizations.

Basis sets↗

DOE OSTI2025

Excitation Laser Energy Dependence of the Gap-Mode TERS Spectra of WS 2 and MoS 2 on Silver

In this work we present a systematic study of the dependence of the gap mode tip-enhanced Raman scattering (TERS) response of the mono- and bi-layer WS 2 and MoS 2 on silver as a function of the excitation laser energy in a broad spectral range from 473nm to 830 nm. For this purpose, we collected consecutive TERS maps of the same area in the sample containing mono-and bi-layer regions with the same TERS probe with 6 different excitation lasers. To decrease the number of collected TERS maps, we used for the first time to the best of our knowledge, concurrent excitation and collection with two lasers simultaneously. We found that the E 2g /A 1g peak intensity ratio for the bilayer WS 2 @Ag and the ratio of the A’/A 1g peak intensity of the out-of-plane mode for the mono- and the bilayer, change in a significantly non-monotonous way as the excitation laser energy is swept from 1.58 eV to 2.62 eV. The former ratio increases at energies corresponding to A and B excitons (~2.0 eV and 2.4 eV correspondingly) in bilayer WS 2 . The absolute intensity of the A’ peak in the monolayer, and correspondingly the A’/A 1g ratio, is surprisingly high at lower excitation energies, but dips dramatically at the energy corresponding to the A exciton, being restored partially in between A and B excitons, but still showing the descending trend as the excitation laser energy increases. A somewhat similar picture was observed in mono- and bi-layers of MoS 2 @Ag, though the existing set of excitation lasers did not match the excitonic profile of this material as nicely as for the case of WS 2 . We attribute the observed behavior to the presence of intermediate (Fano resonance) or strong (Rabi splitting) coupling between the excitons in transition metal dichalcogenides (TMDs) and the plasmons in the tip-substrate nanocavity. This is akin to the so-called Fano (Rabi) transparency experimentally observed in far field scattering from transition metal dichalcogenides between two plasmonic metals. The possibility of the formation of intermediate/strong coupling between the excitonic resonances in TMDs and the nanocavity re-evaluates the role of various resonances in the gap-mode TERS and should become an important factor to be considered by TERS practitioners during planning the experiments. Lastly, based on observed phenomena and its explanation, we propose the “ideal” substrate for efficient TERS and tip enhanced photoluminescence (TEPL) measurements.

Raman spectroscopy↗

DOE OSTI2025

Size-Dependent Optical Band Gaps in Metal–Organic Framework Nanoparticles

Decades of research into size-dependent semiconductor optical gaps have focused on quantum confinement as the dominant mechanism. Emerging reports indicate that lattice strain─intentional or incidental─can impart optical shifts similar or greater in magnitude. Here, we report evidence of optical absorption and photoluminescence spectra of M(1,2,3-triazolate)2 (M = Mg, Cr, Mn, Fe, Co, Cu, Zn, or Cd) nanoparticles that blueshift from bulk values with decreasing particle sizes in a manner that defies explanation by conventional quantum confinement. Here, the phenomenon persists for particle sizes as large as 200 nm, whereas quantum confinement generally ceases beyond 20–30 nm diameters and follows a weaker dependence on the particle radius. Computational simulations and crystallographic analysis suggest that this behavior arises from size-dependent changes to metal–linker bonding that manifest in strain values comparable to literature reports of strain-induced optical shifts in other classes of materials. This behavior appears beyond this family of materials in other notable examples of metal–organic frameworks (MOFs), including the well-studied Cu3(trimesate)2 (CuBTC), where smaller sizes correlate with blueshifted optical gaps. Taken together, these results represent one of the few examples of size-dependent strain in crystalline materials and reinforce the emerging view that MOFs become softer materials when isolated as nanoparticles.

Electrical conductivity↗