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DOE OSTI2023

Microbial metabolic dependency and its impacts on the soil carbon cycle (Final Technical Report, DE-SC0016364)

The terrestrial biosphere contains a large fraction of global carbon (C) and nearly 70% of the organic C in terrestrial systems is found in soils. Global changes in atmospheric CO 2 , temperature, precipitation, and ecosystem N inputs, will impact primary production and carbon inputs to soils, but it remains difficult to predict soil responses to these environmental conditions. Our ability to predict C-cycle responses to global change remains limited by unexplained variability within the terrestrial C-cycle. Our difficulty in predicting responses of the soil C-cycle to environmental change suggests a need for a greater understanding of the biotic mechanisms that govern soil C-transformations. Changes in microbial community structure and function have been proposed to impact soil processes, but mechanistic connections between microbial activity and C-cycle transformations remain poorly described. We assembled an interdisciplinary team to conduct cross-scale examination of microbial contributions to C-cycle dynamics and C-fate in soils. We investigated microbial contributions to soil C-transformations using a suite of complementary isotopic techniques including DNA-Stable Isotope Probing (DNA-SIP), metagenomic-SIP, metabolomic-SIP, proteomic-SIP, and microspatial analysis of soil organic C. These techniques were deployed in experiments that tested fundamental assumptions that underlie terrestrial C-cycle models. We characterized the functional characteristics of soil microorganisms responsible for major C-transformations in soil, evaluated the metabolic and ecological interactions that underlie soil C-cycle dynamics, and evaluated the degree to which these interactions impact rates of C mineralization and stabilization in soils.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Molecular Modeling to Increase Kraft Pulp Yield

Kraft pulping is an important component of the pulp and paper industry and is the predominant technology for removing lignin from wood carbohydrates. However, kraft pulping is energy-intensive, expensive, and is limited by the degradation of cellulose and hemicellulose. Pretreatment increases yield by stabilizing cellulose against degradation. However, protection of galactoglucomannan (GGM), the primary hemicellulose component of softwood, is minimal when conventional pretreatments are used. Here we investigate the effectiveness of new pretreatment methods on southern pine wood chips under a range of experimental conditions. If successful, improved pretreatment methods will increase carbohydrate yield, reduce waste, reduce energy use, lower the cost of bleaching, and decrease the cost of air emission controls. The purpose of this CRADA was to combine industrial expertise in wood pulping with national laboratory expertise in high-performance computing, leading to improved understanding of molecular-scale processes that limit carbohydrate yield during pretreatment and pulping. A combined computational and experimental approach was used to investigate pretreatment effectiveness under relevant pulping conditions and then use molecular simulation techniques to provide complementary insight into structural and chemical factors that govern the observed behavior. In this report we summarize the accomplishments of the project.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2023

Comparing Automated Posterior Estimation Techniques for Modeling Strong Lenses In Ground-based Survey Data

Current and future ground-based cosmological surveys, such as the Dark Energy Survey (DES), and the Vera Rubin Observatory Legacy Survey of Space and Time (LSST), are predicted to discover thousands to tens of thousands of strong gravitational lenses. The large number of strong lenses discoverable in future surveys will make strong lensing a highly competitive and complementary cosmic probe. However, conventional lens modeling techniques are unable to scale up to the sheer number of lenses that will be discovered through upcoming surveys. Therefore, the use of automated lens analysis techniques is necessary. We demonstrate that machine learning methods can be used to automate the inference of informative model posteriors of strong lensing systems in ground-based surveys with credible uncertainty estimation. We present two Simulation-Based Inference (SBI) approaches for lens parameter estimation of galaxy-galaxy lenses. We demonstrate applications of Neural Posteriors Estima tors (NPEs) and Bayesian Neural Network (BNNs) to automate the inference of a 12-parameter lensing system for DES-like ground-based imaging data. We apply a suite of diagnostics (e.g., posterior coverage and SBC) to validate the performance of our methods. We find that NPEs outperform the BNN, producing posterior distributions that are for the most part both more accurate and more precise; in particular, several source-light model parameters are systematically biased in the BNN implementation.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2022

Enhanced convection for higher module and system efficiency (Final Technical Report)

The goal of this work is to develop new solar photovoltaic (PV) modules and solar system-scale designs that promote an increase of the convective heat transfer coefficient of at least 40%, reducing the operating temperature of the solar PV panels, and leading to a boost on the annual energy yield by at least 5%. By achieving this goal, we further foresee decreasing solar panel degradation by +0.3%/year, reducing the LCOE by 2.9-4.5¢/kWh. Currently, this question and/or approach is not considered though it is a relevant factor in performance/efficiency. The technology proposed will be at a mature stage by the end of the project and could be aligned to be proven on a full-field test. PV users, installers and manufacturers will be interested in the technology due to the aforementioned benefits. The work was conducted through a suite of wind tunnel experiments, numerical simulations and field experiments. These were then evaluated through a correlation encompassing the entire data set and implementing findings into NREL SAM. The work resulted in eight peer reviewed publications with three others in preparation. The key results of the project are 1.) Showing the capability of increasing the solar farm power production by increasing the heat transfer coefficient; 2.) Providing strategies for achieving this through large scale arrangement manipulation (heights, spacings, angles), flow deflectors and vortex generators; 3.) Demonstrating scalability of results by comparing numerical simulations, wind tunnel experiments and field experiments; 4.) Providing a correlation to be able to capture the various arrangements while exploiting the heat transfer coefficient; and 5.) Proving the feasibility of such strategies and their capacity through a comprehensive techno-economic analysis. For the heat transfer coefficients, gains of 40% were attained and increases in power in the excess of 5% were observed. For heat mitigation strategies, consideration at the PV array scale were inter-panel spacing, panel height and panel angles while at the module level, wind breaks such as solid walls and selected gaps were evaluated as well as vortex generators on the panel. All proposed strategies saw an increase in heat transfer coefficient. For scalability, results were compared against field experiments and a correlation for the heat transfer quantity was attained leading to a parametric understanding of the variations and impact in the heat transfer coefficient independent of tools implemented (wind tunnel/numerical simulations). The strategies were also further assessed by a technoeconomic analysis finding improvements based on LCOE with respect to location (several states with varies atmospheric conditions/geographic locations) yielded different results. Improvements on this end were also observed especially towards the colder climates and when considering bi-facial modules. The quantitative demonstrations of such conclusions are provided in the main portion of this document with complementary results and their narration. Milestones and go/no-go points were successfully met in the project.

14 SOLAR ENERGY↗

DOE OSTI2024

Kinetic Inductance Phonon-Mediated Detectors for Dark Matter: R&D at NEXUS

Superconducting thin films have long been used as phonon sensors, particularly in the field of dark matter (DM) direct detection, due to the meV-scale Cooper-pair binding energy. A novel class of these detectors based on microwave kinetic inductance detectors, dubbed Kinetic Inductance Phonon-Mediated Detectors (KIPMDs), offers an attractive architecture for microcalorimeters to probe DM down to the fermionic thermal relic mass limit of a few keV. Such a device featuring an aluminum resonator patterned onto a silicon substrate was operated at the NEXUS low-background facility at Fermilab for characterization and evaluation of its efficacy for a dark matter search. With this device we have demonstrated a resolution on the energy absorbed by the superconductor of 2.5 eV, a factor of two better than current state-of-the-art. In this talk, I will present our measurement of the energy resolution and phonon collection efficiency performed by exposing the bare substrate to a pulsed source of 470 nm photons. I will also discuss the path forward to obtaining in these devices the sub-eV resolution required to test the “Freeze-in” class of DM models. Finally, I will review other complementary efforts in our group to develop a superconducting qubit-based low-threshold detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Novel Materials R&D for Next-Generation Accelerator Target Facilities

High-Entropy Alloys and Electrospun Nanofiber materials are two novel classes of materials that can offer improved resistance to beam-induced radiation damage and thermal shock. Research to develop these new materials specifically for multi-megawatt accelerator target applications, such as beam windows and particle-production targets, has recently begun. The research program will combine in-beam experiments with complementary simulations to tailor the microstructures of these novel materials for use in next-generation accelerator target facilities. Iterative simulations to optimize the material composition, physics performance and beam-induced thermomechanical response will guide the material design and fabrication processes based on established figures of merit. Ensuing material irradiation experiments using low-energy ions and prototypic high-energy protons, followed by extensive post-irradiation material characterization, will then assess and qualify the selected novel materials. This talk will provide an overview of the novel materials development research program initiated at Fermilab through my DOE Early Career Research Program award.

43 PARTICLE ACCELERATORS↗

DOE OSTI2024

Searching for Muon to Electron Transition [Slides]

Summary : Searches for violations of fundamental symmetries and conservation laws - Powerful Probes of physics beyond the Standard Model (BSM); Charged Lepton Flavor violation : Mu to E conversion; 4-orders of magnitude improvements in BR; SD process can dominate the conversion process in ALP models; fa > O(100)TeV can be achieved, complementary role.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Applications of Alternate Actinide Calibration on Inductively Coupled Plasma Mass Spectrometry (ICPMS) Analysis of H-Canyon Highly Enriched Uranium Legacy Material at the Savannah River Site (SRS)

The Savannah River National Laboratory (SRNL) uses Inductively Coupled Plasma Mass Spectrometry (ICPMS) to support numerous programs at the Savannah River Site (SRS). As part of an objective to prepare high assay low enriched uranium (HALEU), the SRS H-Canyon needed analysis of legacy uranyl nitrate that is stored at its Outside Facilities (HOF). With the application of a standard practice for alternate actinide calibration on ICP-MS, SRNL has successfully demonstrated its capability to characterize the uranium/actinide composition of the HOF tanks that are intended for consolidation prior to preparation of the HALEU. A comparison of the uranium analytical results between recently upgraded SRNL ICP-MS and Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES) instrumentation shows the alternate actinide calibration is a valid complementary method when used in conjunction with other analytical techniques (Davies-Gray Potentiometric Titration). The methods, instrumentation, and ongoing developments on ICP-MS at SRNL will be discussed.

Jones, Mark A.↗

DOE OSTI2024

Development of selenium imaging detectors toward a definitive search for neutrinoless ββ decay

Imaging sensors made from an ionization target layer of amorphous selenium (aSe) coupled to a silicon complementary metal-oxide-semiconductor (CMOS) active pixel array for charge readout are a promising technology for neutrino physics. The high spatial resolution in a solid-state target provides unparalleled rejection of backgrounds from natural radioactivity in the search for the neutrinoless ββ decay of 82 Se. With this grant, we experimentally determined two crucial factors necessary for the realization of this novel technology: i) the intrinsic energy response of aSe to ionizing electrons, and ii) the feasibility to couple a target layer of aSe to a CMOS active pixel sensor to image electron tracks.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2024

Nuclear Structure Studies at the Limits of Stability

On the quest for a predictive model of atomic nuclei, the properties of rare isotopes have emerged as critical observables that benchmark extrapolations, identify missing physics ingredients in models, or that enable discovery science. Formerly NSCL and now FRIB facilitate world-leading experiments due to the availability of fast, stopped, and reaccelerated rare-isotope beams in conjunction with unique instruments. DOE-SC NP Award DE-SC0020451 supported from 2019 to 2023 MSU’s nuclear structure and reactions program that tackles compelling questions in the field with complementary techniques, probing single-particle and collective degrees of freedom in relevant regions of the nuclear chart and enabled developments that positioned the PIs and their research groups for first FRIB science.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Deep Vadose Zone Monitoring Test Bed (FY23 Status Report)

A subsurface air injection at the Hanford Site’s Deep Vadose Zone Monitoring Test Bed was completed to realize a change in subsurface hydrologic conditions in accordance with a soil desiccation remedy. The injection mimicked a previous injection at the site that was performed in accordance with a vadose zone treatability study. Unlike the previous test which relied on electrical methods only, the change in hydrologic conditions during the recent test was also monitored using cross-hole seismic sensing methods to assess the ability of the seismic methods to evaluate changes in moisture conditions of desiccated sediment at the field scale. Data from in situ neutron probes indicates a reduction of soil moisture in the vicinity of the injection well due to the air injection. Similar changes were observed in the time-lapse electrical resistivity and seismic data, which indicates a loss of soil moisture over time. Tomographic inversions of the time-lapse geophysical data illustrate the 2D and 3D features of the soil moisture distribution over time. Time-lapse electrical resistivity tomography (ERT) results show a reduction in the electrical conductivity of the subsurface in the vicinity of the injection well, with most changes occurring within the screened interval. Similar patterns are observed in the seismic tomography results, with both methods illustrating two lobe-shaped features of reduced soil moisture. Use of seismic and ERT technologies in tandem takes advantage of two complementary geophysical monitoring technologies, providing increased sensitivity to specific hydrologic conditions. The multiphysics approach, therefore, has the potential to improve the ability to estimate subsurface moisture conditions from sensor-based and remotely sensed geophysical data that will ultimately improve the ability of remediation contractors to evaluate remedy performance.

58 GEOSCIENCES↗

DOE OSTI2024

Measurements at the Facility for Experiments of Nuclear Reactions in Stars (FENRIS) (Final Technical Report)

Nuclear reactions in stars have transformed the universe since the Big Bang, turning hydrogen and helium into all of the elements we see around us today. These reactions fuel a star throughout its lifetime. When the star burns out, its ashes are ejected into space to enrich the next generation of stars so to understand the origin of the elements in the cosmos, we must learn how stars burn their fuel. In this stellar burning, the rates of nuclear reactions are key. The rates can be determined by recreating the reactions in the laboratory, but often they occur too rarely to measure at the low energies characteristic of stellar burning. Novel, indirect measurements must be used. With support from the Department of Energy Office of Science, a research program has been developed to perform such measurements, primarily using the Enge split-pole spectrograph at the Triangle Universities Nuclear Laboratory (TUNL). High-energy nuclear reactions coupled with theoretical models were used to ascertain the rate of the low-energy nuclear reactions occurring in stars. Detailed analysis of the data reveals the structure of nuclei and how they affect stellar burning. In parallel to these experimental efforts, theoretical tools were developed to identify which nuclear reactions are most critical for understanding stars, thus discovering priorities for future measurements. This complementary suite of experiments and theoretical calculations can be used to help answer one of the key questions facing the physics community: How did visible matter come into being and how did it evolve?

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Student Support for the “Frontiers in Attosecond & Ultrafast X-ray Science” School

The new millennium witnessed two revolutionary breakthroughs in ultrafast x-ray science: table-top XUV sources based on high harmonic generation in gases ushered in the attosecond era while facility-based x-ray free-electron lasers opened the path for intense, femtosecond hard x-rays. This award requested scholarship funds for a 2019 and 2023 School whose prime objective was the training of young scientists in these emerging complementary areas both relevant to DOE BES mission. The school entitled the “Frontiers of Attosecond and Ultrafast X-ray Science (FAXS)” (http://www.erice-attosecond.it/) was the second and fourth in a series, which began in 2017. The two Schools were held during March 10-16, 2019 and March 26-31, 2023 at the Ettore Majorana Foundation and Centre for Scientific Culture (http://www.ccsem.infn.it/) in Erice, Sicily. The DOE funds supported the registration fee for young scientists (graduate students and postdocs) from US institutions. The registration fees included School participation, lodging and meals over the duration of the School. Note, the third addition of the School was held in 2022 as a virtual event due to the pandemic, DOE funds were not necessary for this event. The FAXS School is a course of the 62th and 63rd International School of Quantum Electronics under the directorship of Prof. Diederik Wiersma (University of Florence). The Directors for the FAXS School are Louis DiMauro (The Ohio State University, USA) and Mauro Nisoli (Politecnico di Milano, Italy). The FAXS School program consisted of approximately 10 lectures by leading experts in attosecond and x-ray science (see attached list). Most lecturers delivered a series of three 1-hour lectures. The lecturers were required to spend the full 5 days at the school so to promote interaction with the students. The Erice Majorana Center venue accommodated ~75 young scientists. The registration fee covered the cost of participating in the school, lodging and meals for the entire duration of the school. The schedule consisted of lectures every morning and afternoon except for one afternoon that was reserved for an archaeological excursion. Every evening had a student/postdoc poster session and social gatherings at the Majorana Center to encourage further interaction of all participants and lecturers. The two FAXS Schools attracted an international group of young scientists. The DOE funds supported the registration fee for 11 students/postdocs from US institutions (5 supported in 2019 and 6 supported in 2023). The management of the DOE fellowships were administered through the Research Foundation of The Ohio State University. FAXS scholarships for European students/postdocs were provided by European funding sources administered by co-Director, Prof. Nisoli. All students/postdocs were encouraged to present a poster. Travel expenses to the FAXS School were the responsibility of the student/postdoc home institution.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

Gumby: Quantifying multi-modal model resiliency

With the rise of cheap data and sensors, more use cases are emerging for multi-input models. Research has shown that including multiple data modalities can improve performance, suggesting that deep learning models can successfully learn to leverage complementary information from different modalities. However, this improved predictive power comes with unanticipated costs: additional inputs change model resiliency and expand the threat space for adversarial attacks. We first provide theoretical underpinnings for how adversarial success scales with input dimension. We then characterize the performance of a suite of multispectral deep learning models with different fusion approaches, quantify their relative reliance on different input bands, and evaluate their robustness to naturalistic and adversarial image corruptions.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Catalytic Interconversion of Ammonia and Dinitrogen at Base Metals

Best known as a fertilizer, ammonia is also a carbon-free fuel that produces only benign byproducts, nitrogen and water. Moreover, the synthesis of ammonia from water and nitrogen in the air can be used to store energy from renewable, yet intermittent power sources such as solar and wind. This work develops new molecular electrocatalysts to efficiently extract electrical energy from ammonia, a process which currently is underdeveloped. These studies inspire complementary electrochemical approaches for the synthesis of ammonia from nitrogen by coupling it with the protons ultimately to be derived from acidified water. Careful mechanistic studies that outline the molecular steps involved in these chemical transformations will inform the design of new classes efficient catalysts that interconvert ammonia and nitrogen. Importantly, this study targets molecular electrocatalysts with inexpensive, Earth abundant metals such as iron and copper, consistent with the sustainable use and synthesis of ammonia.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Inorganometallic Catalyst Design Center (ICDC) EFRC Accomplishments

The ICDC focused largely on heterogeneous catalysis of oxidative chemical transformations, especially those that came to prominence as natural gas (wet shale gas) supplanted crude oil as the primary feedstock in North America for carbon-based manufacturing of commodity chemicals. Driven by fracking-enabled access to enormous stores of shale-trapped wet gas, the feedstock change from oil to gas enabled a shift away from high-temperature catalytic breakdown of large hydrocarbons to catalytic build-up of C4, C3, C2, and C1 into desired intermediates, but now at much more modest temperatures. In turn, the much lower thermal force accompanying these kinds of reactions facilitates catalyst stabilization and characterization, including operando characterization, while slowing on-stream catalyst evolution (i.e., preserving catalyst structure), accommodating catalyst complexity, and enabling creation of uniform arrays of heterogeneous catalysts with single-atom or near-single-atom precision—at least for model systems. Together these features have proven to be a boon to hypothesis-driven catalysis science and to experimentally testable computation-based design advances and mechanism explication. The ICDC has greatly facilitated the integration of catalyst synthesis, advanced characterization, performance assessment, and computational elucidation—with advances in each of these realms spurring achievements in catalysis science and complementary realms.

03 NATURAL GAS↗

DOE OSTI2024

Fluoropolymer Aging Phenomena

This project aims to investigate structural and morphological changes in fluoropolymers induced by both processing and aging phenomena such as heat, time, and irradiation. Fluoropolymers are an important class of thermoplastics that are broadly used in industry as o-rings and seals when chemical resistance and thermal performance are important. They are also often used in thin film geometries as binders in batteries, insulation layers, water barriers, and anti-fouling coatings. For all of these applications, mechanical integrity and aging are important aspects of their use. Changes in the crystalline morphology are known to impact the mechanical properties of the polymer and can lead to failure. The broad goals of this project are to correlate compositional changes, morphological changes, and mechanical changes. report focuses on the morphological changes that are correlated with nuclear magnetic resonance (NMR), calorimetry and mechanical testing. We plan to compare structure and morphology measurements across complementary bulk and surface techniques. We use in situ atomic force microscopy (AFM) to measure domain shape and crystallization kinetics; in situ NMR to measure crystalline composition; and differential scanning calorimetry (DSC) to measure melting temperatures.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Hydroelectric Power and Hydrogen Production Integration

Hydropower-based hydrogen production could introduce opportunities for new revenue streams for hydropower plants, including from energy storage and regeneration as well as from sale of the hydrogen product to external markets. Hydrogen-based energy storage and regeneration could also help support Idaho Power’s decarbonization goals by decreasing dependence on fossil-based peaking power plants. Additionally, integration of hydrogen production with hydropower generation could help address the issue of low dissolved oxygen river water conditions that commonly accompany hydropower plant operations by utilizing the oxygen byproduct from an electrolytic hydrogen production process as a resource for mitigation of low dissolved oxygen water conditions. Comprehensive techno-economic analysis of the hybrid hydroelectric and hydrogen energy storage system has revealed critical insights into the pathways and considerations for optimizing the economic value and environmental benefits of such systems. Among the three identified pathways of natural gas blending, regeneration, and direct sale of hydrogen, the direct sale of hydrogen emerges as the most profitable, particularly given the current pricing dynamics of hydrogen and electricity. However, as we anticipate a future grid characterized by higher renewable energy penetration, the landscape may evolve, featuring lower average electricity prices, heightened fluctuations, and more significant seasonal variations. Consequently, the attractiveness of electricity regeneration through hydrogen and the benefits of long-duration hydrogen storage are expected to increase substantially in such a dynamic energy scenario. The careful selection of component sizes within the hybrid system proves to be paramount for ensuring cost-effectiveness. Notably, the size of the hydrogen market has emerged as a critical determinant for the optimal size of the electrolyzer. Hydrogen storage should be sized to meet energy shifting requirements. The appropriate size of the fuel cell/microturbine generator hinges on the shape of electricity prices and the available revenue streams derived from participating in grid services. Striking the right balance among these components is essential for maximizing the overall efficiency and profitability of the hydrogen facility. Furthermore, the by-product of electrolysis, namely oxygen, introduces an additional dimension to the system's functionality. The oxygen generated can be effectively utilized for dissolved oxygen (DO) mitigation, particularly with larger electrolyzer sizes capable of satisfying the complete oxygen demand for this purpose. While the economic benefits derived from saved oxygen purchase costs may be relatively modest compared to other revenue streams, the environmental advantages of repurposing oxygen for DO mitigation could help Idaho Power meet their environmental obligations. In addition to the identified factors shaping the viability of hybrid hydrogen production and hydroelectric generation, it is noteworthy that the integration of hydrogen energy storage offers a unique advantage during unusually wet years. In such periods of increased water inflow, the hydrogen storage capacity serves as a valuable supplement to the reservoir. By utilizing hydrogen energy storage as a complementary reservoir, the system gains flexibility in reservoir management when dealing with fluctuations in water availability.

08 HYDROGEN↗