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DOE OSTI2023

Inhibition of nitrous oxide reduction in forest soil microcosms by different forms of methanobactin

Copper plays a critical role in controlling greenhouse gas emissions as it is a key component of the particulate methane monooxygenase and nitrous oxide reductase. Some methanotrophs excrete methanobactin (MB) that has an extremely high copper affinity. As a result, MB may limit the ability of other microbes to gather copper, thereby decreasing their activity as well as impacting microbial community composition. Here, we show using forest soil microcosms that multiple forms of MB; MB from Methylosinus trichosporium OB3b (MB-OB3b) and MB from Methylocystis sp. strain SB2 (MB-SB2) increased nitrous oxide (N 2 O) production as well caused significant shifts in microbial community composition. Such effects, however, were mediated by the amount of copper in the soils, with low-copper soil microcosms showing the strongest response to MB. Furthermore, MB-SB2 had a stronger effect, likely due to its higher affinity for copper. The presence of either form of MB also inhibited nitrite reduction and generally increased the presence of genes encoding for the iron-containing nitrite reductase (nirS) over the copper-dependent nitrite reductase (nirK). Lastly, these data indicate the methanotrophic-mediated production of MB can significantly impact multiple steps of denitrification, as well as have broad effects on microbial community composition of forest soils.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Report of the 2026 Workshop on Next-Generation Ecosystems for Scientific Computing: Harnessing Community, Software, and AI for Cross-Disciplinary Team Science

Scientific computing is undergoing rapid transformation as advances in artificial intelligence, heterogeneous computing, automation, and data-intensive research reshape not only computational tools but also the institutions, workforce models, and collaborative practices that support scientific discovery. This report synthesizes insights from the 2026 Workshop on Next-Generation Ecosystems for Scientific Computing, the second in a three-year series focused on strengthening scientific computing ecosystems through socio-technical co-design. Workshop discussions identified four interdependent strategic themes: software ecosystems for AI-enabled scientific discovery; trust, validation, and traceability; human-AI teaming and paradigm shifts; and workforce, pedagogy, and governance. The report translates these themes into eight priorities for community action spanning shared research infrastructure, trust and traceability, user experience, human-AI teaming, workforce development, cross-sector coordination, stewardship and sustainability, and evaluation of scientific value. Together, these priorities outline directions for building scientific computing ecosystems that remain trustworthy, sustainable, innovative, and resilient as AI assumes a growing role in scientific work.

AI↗

DOE OSTI2023

Structural analysis and functional evaluation of the disordered ß–hexosyltransferase region from Hamamotoa (Sporobolomyces) singularis

Hamamotoa (Sporobolomyces) singularis codes for an industrially important membrane bound ß-hexosyltransferase (BHT), (BglA, UniprotKB: Q564N5) that has applications in the production of natural fibers such as galacto-oligosaccharides (GOS) and natural sugars found in human milk. When heterologously expressed by Komagataella phaffii GS115, BHT is found both membrane bound and soluble secreted into the culture medium. In silico structural predictions and crystal structures support a glycosylated homodimeric enzyme and the presence of an intrinsically disordered region (IDR) with membrane binding potential within its novel N-terminal region (1–110 amino acids). Additional in silico analysis showed that the IDR may not be essential for stable homodimerization. Thus, we performed progressive deletion analyses targeting segments within the suspected disordered region, to determine the N-terminal disorder region’s impact on the ratio of membrane-bound to secreted soluble enzyme and its contribution to enzyme activity. The ratio of the soluble secreted to membrane-bound enzyme shifted from 40% to 53% after the disordered N-terminal region was completely removed, while the specific activity was unaffected. Furthermore, functional analysis of each glycosylation site found within the C-terminal domain revealed reduced total secreted protein activity by 58%–97% in both the presence and absence of the IDR, indicating that glycosylation at all four locations is required by the host for the secretion of active enzyme and independent of the removed disordered N-terminal region. Overall, the data provides evidence that the disordered region only partially influences the secretion and membrane localization of BHT.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

First Results from the Thomson Scattering Diagnostic on the Large Plasma Device

We present the first Thomson scattering measurements of electron density and temperature in the Large Plasma Device (LAPD), a 22 m long magnetized linear plasma device at the University of California Los Angeles (UCLA). The diagnostic spectrally resolves the Doppler shift imparted on light from a frequency-doubled Nd:YAG laser when scattered by plasma electrons. A fiber array coupled to a triple-grating spectrometer is used to obtain high stray light rejection and discriminate the faint scattering signal from a much larger background. In the center of the plasma column, the measured electron density and temperature are about ne≈1.5×1013 cm−3 and Te≈ 3 eV, respectively, depending on the discharge parameters and in good agreement with Langmuir probe data. Optical design considerations to maximize photon count while minimizing alignment sensitivity are discussed in detail and compared to numerical calculations. Raman scattering off of a quartz crystal probe is used for an absolute irradiance calibration of the system.

Kaloyan, Marietta (ORCID:0000000182593038)↗

DOE OSTI2020

Shifting agricultural practices to produce sustainable, low carbon intensity feedstocks for biofuel production

The carbon intensity (CI) of biofuel's well-to-pump life cycle is calculated by life cycle analysis (LCA) to account for the energy/material inputs of the feedstock production and fuel conversion stages and the associated greenhouse gas (GHG) emissions during these stages. The LCA is used by the California Air Resources Board's Low Carbon Fuel Standard (LCFS) program to calculate CI and monetary credits are issued based on the difference between a given fuel's CI and a reference fuel's CI. Through the Tier 2 certification program under which individual fuel production facilities can submit their own CIs with their facility input data, the LCFS has driven innovative technologies to biofuel conversion facilities, resulting in substantial reductions in GHG emissions as compared to the baseline gasoline or diesel. A similar approach can be taken to allow feedstock petition in the LCFS so that lower-CI feedstock can be rewarded. Here we examined the potential for various agronomic practices to improve the GHG profiles of corn ethanol by performing feedstock-level CI analysis for the Midwestern United States. Our system boundary covers GHG emissions from the cradle-to-farm-gate activities (i.e. farm input manufacturing and feedstock production), along with the potential impacts of soil organic carbon change during feedstock production. We conducted scenario-based CI analysis of ethanol, coupled with regionalized inventory data, for various farming practices to manage corn fields, and identified key parameters affecting cradle-to-farm-gate GHG emissions. The results demonstrate large spatial variations in CI of ethanol due to farm input use and land management practices. In particular, adopting conservation tillage, reducing nitrogen fertilizer use, and implementing cover crops has the potential to reduce GHG emissions per unit corn produced when compared to a baseline scenario of corn–soybean rotation. This work shows a large potential emission offset opportunity by allowing feedstock producers a path to Tier 2 petitions that reward low-CI feedstocks and further reduce biofuels' CI. The prevalence of significant acreage that has not been optimized for CI suggests that policy changes that incentivize optimization of this parameter could provide significant additionality over current trends in farm efficiency and adoption of conservation practice.

09 BIOMASS FUELS↗

DOE OSTI2020

Evidence for top quark production in nucleus-nucleus collisions

We report droplets of quark-gluon plasma (QGP), an exotic state of strongly interacting quantum chromodynamics (QCD) matter, are routinely produced in heavy nuclei high-energy collisions. Although the experimental signatures marked a paradigm shift away from expectations of a weakly coupled QGP, a challenge remains as to how the locally deconfined state with a lifetime of a few fm can be resolved. The only colored particle that decays mostly within the QGP is the top quark. Here we demonstrate, for the first time, that top quark decay products are identified, irrespective of whether interacting with the medium (bottom quarks) or not (leptonically decaying W bosons). Using 1.7±0.1 nb -1 of lead-lead (A = 208) collision data recorded by the CMS experiment at a nucleon-nucleon center-of-mass energy of 5.02 TeV, we report evidence of top quark pair ($t\bar{t}$) production. Dilepton final states are selected, and the cross section ($σ_{t\bar{t}}$) is measured from a likelihood fit to a multivariate discriminator using lepton kinematic variables. The $σ_{t\bar{t}}$ measurement is additionally performed considering the jets originating from the hadronization of bottom quarks, which improve the sensitivity to the $t\bar{t}$ signal process. After background subtraction and analysis corrections, the measured $σ_{t\bar{t}}$ is 2.56 ± 0.82(tot) and 2.02 ± 0.69(tot)μb in the two cases, respectively, consistent with predictions from perturbative QCD.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

The Rate of Canopy Development Modulates the Link Between the Timing of Spring Leaf Emergence and Summer Moisture

Shifts in phenological timing have important implications for ecosystem processes, with spring leaf emergence as a dominant control of carbon, water, and energy cycling. Phenological events are predominantly determined by weather and climate, therefore dynamic in time and sensitive to climate feedbacks. Improving our understanding of how ecosystems respond to changes in phenological timing will enhance our ability to assess summer soil water availability, since the timing of spring leaf emergence may lead to soil moisture deficits later in the growing season. We leveraged data from five AmeriFlux towers in central and eastern United States to investigate the extent spring leaf emergence (i.e., start of spring, SoS ) influences rates at which forest canopies develop and how this impacts summer soil moisture ( θ JJA ) variability. Our results indicate that ecosystem processes, specifically gross primary production ( GPP ) and evapotranspiration ( ET ), exhibit compensatory responses to varying leaf emergence; with delayed spring-onset, the canopy developed more quickly, resulting in rapid GPP and ET increases, consistent across sites. Nonetheless, early SoS is a relatively good indicator for potential summer soil water deficits, particularly when it occurs together with meteorological conditions (i.e., lower-than-average precipitation, hot summer temperatures) that contribute to soil water deficits. When these meteorological conditions coincide with early SoS , θ JJA deficits are exacerbated. To the extent that these extreme conditions occur more frequently under future climate scenarios, the dynamics of spring phenology and hydroclimate may play an increasingly important role in portending the likelihood of summer water deficits, which are projected to become more severe.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Performance of the wavelength-shifting fiber upgrade for the Mu2e cosmic-ray veto detector

The Cosmic-Ray Veto detector for the muon-to-electron conversion experiment at Fermilab consists of four plastic scintillating counter layers read out by silicon photo-multipliers through embedded wavelength-shifting fibers. In order to increase the light yield in the most critical regions of the Cosmic-Ray Veto detector for improved background rejection, a 1.8 mm diameter fiber is being used in many of the detector's critical modules instead of the previously planned 1.4 mm diameter fiber. This paper reports the testing procedure and light properties of thirty-four 1.8 mm fiber spools, with measurements performed using a custom-built scanner. We compare these new results with previously published data from the 1.4 mm diameter fiber used for regions of the cosmic-ray veto where the increased light yield is not required. In addition, measurements of fiber aging were performed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

One thousand soils for molecular understanding of belowground carbon cycling

While significant progress has been made in understanding global carbon (C) cycling, the mechanisms regulating belowground C fluxes and storage are still uncertain. New molecular technologies have the power to elucidate these processes, yet we have no widespread standardized implementation of molecular techniques. To address this gap, we introduce the Molecular Observation Network (MONet), a decadal vision from the Environmental Molecular Sciences Laboratory (EMSL), to develop a national network for understanding the molecular composition, physical structure, and hydraulic and biological properties of soil and water. These data are essential for advancing the next generation of multiscale Earth systems models. In this paper, we discuss the 1000 Soils Pilot for MONet, including a description of standardized sampling materials and protocols and a use case to highlight the utility of molecular-level and microstructural measurements for assessing the impacts of wildfire on soil. While the 1000 Soils Pilot generated a plethora of data, we focus on assessments of soil organic matter (SOM) chemistry via Fourier-transform ion cyclotron resonance-mass spectrometry and microstructural properties via X-ray computed tomography to highlight the effects of recent fire history in forested ecosystems on belowground C cycling. We observed decreases in soil respiration, microbial biomass, and potential enzyme activity in soils with high frequency burns. Additionally, the nominal oxidation state of carbon in SOM increased with burn frequency in surface soils. This results in a quantifiable shift in the molecular signature of SOM and shows that wildfire may result in oxidation of SOM and structural changes to soil pore networks that persist into deeper soils.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Sea-level rise in Southwest Greenland as a contributor to Viking abandonment

The first records of Greenland Vikings date to 985 CE. Archaeological evidence yields insight into how Vikings lived, yet drivers of their disappearance in the 15th century remain enigmatic. Research suggests a combination of environmental and socioeconomic factors, and the climatic shift from the Medieval Warm Period (~900 to 1250 CE) to the Little Ice Age (~1250 to 1900 CE) may have forced them to abandon Greenland. Glacial geomorphology and paleoclimate research suggest that the Southern Greenland Ice Sheet readvanced during Viking occupation, peaking in the Little Ice Age. Counterintuitively, the readvance caused sea-level rise near the ice margin due to increased gravitational attraction toward the ice sheet and crustal subsidence. We estimate ice growth in Southwestern Greenland using geomorphological indicators and lake core data from previous literature. We calculate the effect of ice growth on regional sea level by applying our ice history to a geophysical model of sea level with a resolution of ~1 km across Southwestern Greenland and compare the results to archaeological evidence. The results indicate that sea level rose up to ~3.3 m outside the glaciation zone during Viking settlement, producing shoreline retreat of hundreds of meters. Sea-level rise was progressive and encompassed the entire Eastern Settlement. Moreover, pervasive flooding would have forced abandonment of many coastal sites. These processes likely contributed to the suite of vulnerabilities that led to Viking abandonment of Greenland. Sea-level change thus represents an integral, missing element of the Viking story.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Informing the planning of rotating power outages in heat waves through data analytics of connected smart thermostats for residential buildings

Abstract With climate change, heat waves have become more frequent and intense. Rotating power outages happen when the power supply is unable to meet the cooling demand increase resulting from extreme high temperatures. Power outages during heat waves expose residents to high risks of overheating. In this study, we propose a novel data-driven inverse modelling approach to inform decision makers and grid operators on planning rotating power outages. We first infer the building thermal characteristics using the connected smart thermostat data, and used the estimated thermal dynamics to simulate the thermal resilience during a heat wave event. Our proposed method was tested for the California power outage in August 2020 by using the open source Ecobee Donate Your Data dataset. We found in California the power outage should not last more than two hours during heat waves to avoid overheating risks. Informing the residents in advance so they can prepare for it through pre-cooling is a simple but effective strategy to expand the acceptable power outage duration. In addition to assisting power outage planning, the proposed method can be used for other applications, such as to evaluate a building energy efficiency policy, to examine fuel poverty, and to estimate the load shifting potential of building stocks.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2020

Integrating Radio-Over-Fiber Communication System and BOTDR Sensor System

In this paper, we propose and experimentally demonstrate for the first time, the integration of a radio-over-fiber (RoF) communication system and a Brillouin optical time-domain reflectometry (BOTDR) distributed sensor system using a single optical fiber link. In this proof-of-concept integrated system, the communication system is composed of three modulation formats of quadrature phase-shift keying (QPSK), 16-quadrature amplitude modulation (16-QAM) and 64-QAM, which are modulated onto an orthogonal frequency division multiplexing (OFDM) signal. Whereas, the BOTDR sensor system is used for strain and/or temperature monitoring over the fiber distance with a spatial resolution of 5 m using a 25 km single-mode silica fiber. The error vector magnitude (EVM) is analyzed in three modulation formats in the presence of various BOTDR input pump powers. Using QPSK modulation, optimized 18 dBm sensing and 10 dBm data power, the measured EVM values with and without bandpass filter are 3.5% and 14.5%, respectively. The proposed system demonstrates a low temperature measurement error (±0.49 °C at the end of 25 km) and acceptable EVM values, which were within the 3GPP requirements. The proposed integrated system can be effectively applied for practical applications, which significantly reduces the fiber infrastructure cost by effective usage of a single optical fiber link.

42 ENGINEERING↗

DOE OSTI2023

Measurement of 2D density profiles using a second-harmonic, dispersion interferometer

A second-harmonic, dispersion interferometer is used to image large-area (≃5 cm 2 ) plasma-jet and gas-jet density profiles. Achromatic telescopes magnify the diameters of the primary-laser beam (1064 nm) and its second-harmonic (532 nm) before probing the sample and de-magnify the beam diameters after the sample, where the primary beam transfers its phase change to a second, second-harmonic beam, allowing the sample’s dispersive-phase change to be measured between two, orthogonally polarized second harmonic beams. The telescopes produce an azimuthally symmetric, dispersive-phase shift in the sample + background phase-change image and in the background phase-change image, which is removed by digital subtraction. The interferometer’s performance was verified using standard-optical components as dispersive elements (BK7 lenses and wedge plates), resolving a minimum, phase-change sensitivity of ΔΦ min ≳ 15 mrad and spatial resolution of Δx res ≃ 100 μm. The phase change produced by unknown-density objects (a pulsed-plasma-jet and a pulsed-gas-jet) was measured, and their data were used to recover the original, 2D density profiles using an inverse Abel transform: peak-number density, N gas ≃ 6 × 10 20 cm –3 and N e ≃ 5 × 10 16 cm –3 ; line-integrated density, ∫N gas dl ~ 2 × 10 19 cm –2 and ∫N e dl ~ 1 × 10 16 cm –2 . The techniques and methods developed here are scalable to even larger probe-beam diameters and frame-capture rates, leading to a diagnostic capability that is well-suited for applications involving the real-time measurement of density.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Cosmological constraints on light but massive relics

Many scenarios of physics beyond the standard model predict new light, weakly coupled degrees of freedom, populated in the early universe and remaining as cosmic relics today. Due to their high abundances, these relics can significantly affect the evolution of the universe. For instance, massless relics produce a shift ΔN eff to the cosmic expectation of the effective number of active neutrinos. Massive relics, on the other hand, additionally become part of the cosmological dark matter in the later universe, though their light nature allows them to freely stream out of potential wells. This produces novel signatures in the large-scale structure (LSS) of the universe, suppressing matter fluctuations at small scales. Here, we present the first general search for such light (but massive) relics (LiMRs) with cosmic microwave background (CMB) and LSS data, scanning the 2D parameter space of their masses m X and temperatures $T^{(0)}_{X}$ today. In the conservative minimum-temperature ($T^{(0)}_{X}$ = 0.91 K) scenario, we rule out Weyl (and higher-spin) fermions -- such as the gravitino -- with m X ≥ 2.26 eV at 95% C.L., and set analogous limits of m X ≤ 11.2,1.06,1.56 eV for scalar, vector, and Dirac-fermion relics. This is the first search for LiMRs with joint CMB, weak-lensing, and full-shape galaxy data; we demonstrate that weak-lensing data is critical for breaking parameter degeneracies, while full-shape information presents a significant boost in constraining power relative to analyses with only baryon acoustic oscillation parameters. Under the combined strength of these datasets, our constraints are the tightest and most comprehensive to date.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2026

Active learning emulators for nuclear two-body scattering in momentum space

In this work we extend the active learning emulators for two-body scattering in coordinate space with error estimation, recently developed by Maldonado et al. [Phys. Rev. C 112, 024002], to coupled-channel scattering in momentum space. Our full-order model (FOM) solver is based on the Lippmann-Schwinger integral equation for the scattering t-matrix as opposed to the radial Schrödinger equation. We use (Petrov-)Galerkin projections and high-fidelity calculations at a few snapshots across the parameter space of the interaction to construct efficient reduced-order models (ROMs), trained by a greedy algorithm for locally optimal snapshot selection. Both the FOM solver and the corresponding ROMs are implemented efficiently in Python using Google's JAX library. We present results for emulating scattering phase shifts in coupled and uncoupled channels and cross sections, and assess the accuracy of the developed ROMs and their computational speedup factors. We also develop emulator error estimation for both the t-matrix and the total cross section. The software framework for reproducing and extending our results is publicly available. Together with our recent advances in developing active-learning emulators for three-body scattering, these emulator frameworks set the stage for full Bayesian calibrations of chiral nuclear interactions and optical models against scattering data with quantified emulator errors.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Applying Two-Dimensional Correlation Spectroscopy and Principal Component Analysis to Understand How Temperature Affects the Neptunium(V) Absorption Spectrum

The visible-near infrared (Vis-NIR) electronic absorption spectrum of neptunium(V) (NpO 2 + ) comprises numerous f-f electronic transitions with mostly undocumented temperature dependencies. The effect of temperature on the absorption spectrum of the pentavalent neptunyl dioxocation (NpO 2 + ) is an important factor to consider with spectrophotometric applications but has often been overlooked. Optical Vis-NIR absorption spectra (400–1700 nm) of Np(V) (0.017–0.89 M) in 1 M nitric acid were evaluated with varying temperatures (T = 10–80 °C). The intensity, position, and overall shape of the bands were sensitive to interactions with the solvent and coordination environment. Numerous temperature-induced isosbestic points were identified resulting from dynamic, overlapping peak shifts. Spectral variations were characterized using principal component analysis (PCA) and 2D correlation spectroscopy (COS). 2D-COS revealed that the absorption band near 1095 nm likely consists of two bands centered near 1087 and 1096 nm, which cannot be explained by current computational methods. 2D-COS analysis also provided an unambiguous assignment of unresolved peaks in the visible region for comparison with computational predictions. PCA was used to identify nonlinearity in the spectral response at elevated Np(V) concentrations ≥ 0.5 M. This unique experimental data and interpretation will foster a deeper understanding of the absorption spectra for complex actinyl ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Ten questions concerning occupant-centric control and operations

Occupant-Centric Control and Operation (OCC) represents a transformative approach to building management, integrating sensing of indoor environmental quality, occupant presence, and occupant-building interactions. These data are then utilized to optimize both operational efficiency and occupant comfort. This paper summarizes the findings from the IEA-EBC Annex 79 research program's subtask on real world implementations of OCC during the past 5 years. First, in Q1 and Q2, we provide a definition and categorization of OCC. Q3 addresses the role of building operators for OCC, while Q4 describes the implications for designers. Then, Q5 and Q6 discuss the role and possibilities of OCC for load flexibility, and for pandemic induced paradigm shifts in the built environment, respectively. In Q7, we provide a taxonomy and selection process of OCC, while Q8 details real world implementation case studies. Finally, Q9 explains the limits of OCC, and Q10 provides a vision for future research opportunities. Furthermore, our findings offer valuable insights for researchers, practitioners, and policy makers, contributing to the ongoing discourse on the future of building operations management.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2021

Identifying Pathways for Enhanced Collaboration Between the Mining and Geothermal Industries

The locatable mineral industry is shifting toward improving environmental performance and becoming more sustainable, with numerous mining companies shifting to renewable energy technologies to power mine operations and at least one company pledging net-zero emissions by 2050. One potential electricity source to help achieve improved environmental performance and decarbonization within the mining industry is geothermal energy. As part of a study into potential collaboration between the geothermal and locatable mineral industries (focused on the portion of the Basin and Range Province within Nevada), the National Renewable Energy Laboratory (NREL) with support from the U.S. Department of Energy (DOE) Geothermal Technologies Office (GTO), investigated data, economic, and regulatory factors that may contribute to or inhibit synergies between the two industries. The objectives of the study included analyzing: The type and quality of data collected by the locatable mineral industry to determine feasibility for geothermal resource exploration; The regulatory pathways and potential barriers that could prevent development of geothermal resources discovered via a mining claim (and vice versa); The historical development of geothermal resources discovered via mineral exploration data; The value propositions for both the locatable mineral and the geothermal industries to collaborate.

40 EE - Geothermal Technologies Office (EE-4G)↗