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DOE OSTI2020

Competition between magnetic order and charge localization in Na 2 IrO 3 thin crystal devices thin crystal devices

Spin orbit assisted Mott insulators such as sodium iridate (Na 2 IrO 3 ) have been an important subject of study in recent years. In these materials, the interplay of electronic correlations, spin-orbit coupling, crystal field effects, and a honeycomb arrangement of ions bring exciting ground states, predicted in the frame of the Kitaev model. The insulating character of Na 2 IrO 3 has hampered its integration to an electronic device, desirable for applications, such as the manipulation of quasiparticles interesting for topological quantum computing. Here we show through electronic transport measurements supported by angle-resolved photoemission spectroscopy (ARPES) experiments, that electronic transport in Na 2 IrO 3 is ruled by variable range hopping and it is strongly dependent on the magnetic ordering transition known for bulk Na 2 IrO 3 , as well as on external electric fields. Furthermore, electronic transport measurements allow us to deduce a value for the localization length and the density of states in our Na 2 IrO 3 thin crystal devices, and offer an alternative approach to study insulating 2D-materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Overview of the TCV tokamak program: Scientific progress and facility upgrades

The TCV tokamak is augmenting its unique historical capabilities (strong shaping, strong electron heating) with ion heating, additional electron heating compatible with high densities, and variable divertor geometry, in a multifaceted upgrade program designed to broaden its operational range without sacrificing its fundamental flexibility. The TCV program is rooted in a three-pronged approach aimed at ITER support, explorations towards DEMO, and fundamental research. A 1 MW, tangential neutral beam injector (NBI) was recently installed and promptly extended the TCV parameter range, with record ion temperatures and toroidal rotation velocities and measurable neutral-beam current drive. ITER-relevant scenario development has received particular attention, with strategies aimed at maximizing performance through optimized discharge trajectories to avoid MHD instabilities, such as peeling-ballooning and neoclassical tearing modes. Experiments on exhaust physics have focused particularly on detachment, a necessary step to a DEMO reactor, in a comprehensive set of conventional and advanced divertor concepts. The specific theoretical prediction of an enhanced radiation region between the two X-points in the low-field-side snowflake-minus configuration was experimentally confirmed. Fundamental investigations of the power decay length in the scrape-off layer (SOL) are progressing rapidly, again in widely varying configurations and in both D and He plasmas; in particular, the double decay length in L-mode limited plasmas was found to be replaced by a single length at high SOL resistivity. Experiments on disruption mitigation by massive gas injection and electron-cyclotron resonance heating (ECRH) have begun in earnest, in parallel with studies of runaway electron generation and control, in both stable and disruptive conditions; a quiescent runaway beam carrying the entire electrical current appears to develop in some cases. Developments in plasma control have benefited from progress in individual controller design and have evolved steadily towards controller integration, mostly within an environment supervised by a tokamak profile control simulator. TCV has demonstrated effective wall conditioning with ECRH in He in support of the preparations for JT-60SA operation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Degradation of Monocrystalline Silicon Photovoltaic Modules From a 10-Year-Old Rooftop System in Florida

A system of 180 monocrystalline aluminum back-surface field modules were installed in Cocoa, Florida, for 10 years. In total, 156 modules are characterized and compared to 3 controls. Power degradation rates vary between – 0.14% to – 3.22% per year, with median and average rates of –0.92% and –1.05% per year, respectively. The losses are primarily resistive with minor optical and recombination loss contributions. Electroluminescence imaging shows a characteristic pattern, which is shown to be resistive in nature when compared to photoluminescence. Resistive losses are due to corrosion of the rear contact Ag/solder interface and, to a much lesser degree, gridline Ag oxidation. Moisture ingress through the backsheet is likely responsible for mediating corrosion. Optical losses are due mostly to a combination of antireflection coating degradation, minor encapsulant browning, and delamination. Minor front contact corrosion may contribute to recombination. Furthermore, this study expands upon previous work on this vintage of the module by examining a large sample set, comprehensive characterization including techniques not previously used on these modules, and a comparison between two other systems of different climates.

14 SOLAR ENERGY↗

DOE OSTI2025

Minimizing Auxiliary Heat Use for Cold Climate Operation of Air-Source Heat Pumps

This paper investigates the auxiliary heat use for air-source heat pumps (ASHPs) operating in cold climate conditions. Twelve variable-capacity, central ducted ASHPs installed in single-family homes in cold climate regions (eleven in northwest United States and one in Denver suburb) were monitored for an entire winter season to collect data at cold temperatures. The methodology employed airside and power measurements that were taken every five-seconds, to calculate heat pump's capacity, coefficient of performance (COP), and auxiliary heat energy consumption. This paper provides valuable insights into the practical implications of auxiliary heat utilization in centrally ducted ASHPs and suggests opportunities to mitigate the usage of auxiliary heat, improving the overall system efficiency during cold climate operation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Minimizing Auxiliary Heat Use for Cold Climate Operation of Air Source Heat Pumps: Preprint

This paper investigates the auxiliary heat use for air-source heat pumps (ASHPs) operating in cold climates. Twelve variable-capacity, central ducted ASHPs installed in single-family homes in cold climate regions (eleven in the northwest United States and one in a Denver suburb) were monitored for an entire winter season to collect data at cold temperatures. The methodology employed airside and power measurements that were taken every five seconds, to calculate the heat pump’s capacity, coefficient of performance (COP), and auxiliary heat energy consumption. This paper provides insights into the practical implications of auxiliary heat utilization in centrally ducted ASHPs and suggests opportunities to mitigate the usage of auxiliary heat, improving overall system efficiency during cold climate operation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2022

Oxidation Behavior and Property Degradation of Nuclear Graphites

During its multidecade operation in the core of nuclear reactors, graphite components are subjected to aggressive and continuous exposure to a high field of ionizing and neutron irradiation, high temperature, and various types of present and postulated chemical attacks. High density, high crystallinity polygranular synthetic graphite is unique among other materials for its extraordinary capacity of resisting and adapting to the aggression inflicted by high temperature, high energy neutron bombardment and ionizing gamma radiation. But, as a carbonaceous material, even though of very high purity, graphite is reactive towards common oxidizing agents: oxygen, carbon dioxide, water. Safe operation of HTGRs relies, among other aspects, on engineered safeguard systems for efficient and continuous protection of graphite components against oxidation. Graphite oxidation behavior was, and continues to be, an important direction of theoretical and experimental research, engineering analyses, models and simulations, and design and safety regulations. The avalanche of publications, reports, experimental data, computer codes, and regulatory documents related to oxidation behavior of nuclear graphite is now accelerating to new levels, prompted by the increased interest for nuclear energy as a clean, carbon-free energy source. Even though public’s perception of nuclear energy advantages may still be influenced by the memories of past accidents of nuclear reactors from generations II and III, the community of informed scientists and engineers, regulators and statemen knows that generation IV of nuclear reactors is designed at very high safety standards, doubled by great advances of scientific knowledge and technological progress. One of routes of these recent advances is directed at better understanding of graphite oxidation behavior, its relationship with graphite manufacturing and microstructural properties, along with the effects of various environmental factors and process variables. Together, the recent progress in manufacturing, properties characterization, and modeling of intricated physical and chemical processes that concur to the oxidation behavior led to development of powerful simulation codes able to analyze various scenarios of normal operation and hypothetical off-normal events, and thus to clearly specify the allowable parameters envelopes for the designers, constructors, and operators of current and future modular HTGRs. This review begins with an introduction on manufacturing methods, structure, and properties of nuclear graphite, including basic requirements that this specialty graphite type must satisfy for nuclear use. It continues with a chapter on environmental effects on nuclear graphite, where emphasis is placed less on irradiation and much more on oxidation phenomena, their safety implications, and the basic traits of chronic and acute oxidation by air (oxygen) and water (humidity, steam). Particular attention is placed on the three graphite grades of interest for this document (IG-110, NBG-18, PCEA). A chapter on properties degradation induced by oxidation follows, with focus on density, dimensional, and mechanical properties changes. The next chapter is intended as a brief review of various approaches used for modeling of graphite oxidation behavior. It summarizes the progress of oxidation models, from the early attempts to complex computational approaches interfaced with specialized computer codes designed for nuclear reactor simulations. Last, a list is presented of knowledge gaps where more research is needed. A short summary concludes the review.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Machine Learning for Automated Weld Quality Monitoring and Control

Resistance Spot Welding (RSW) is a critical process in the automotive industry, valued for its cost-effectiveness, short cycle time, and robustness. However, achieving consistent high-quality joints remains challenging due to the complex interplay of various factors, like materials, processes, and manufacturing uncertainties, etc. Under the collaborative project between Oak Ridge National Laboratory (ORNL) and General Motors (GM), we have developed a robust and expansible machine learning (ML) framework aimed at enhancing quality control in RSW. By harnessing the power of machine learning, we have developed the ability to ensure every aspect of the welding process, from the initial process design stage to the final weld joint quality. The framework operates by analyzing a variety of data streams, including in-line process signals, process parameters, materials, and postprocessed weld joint data. Through this analysis, the models have been trained to detect deviations from optimal quality standards, leveraging their ability to identify signature data patterns and anomalies within in-line signals and construct complex correlations between these signals and weld quality parameters. Meanwhile, the machine learning framework is designed to adapt to a variety of materials, including high strength steels and aluminum alloys, etc. Its flexible architecture facilitates the incorporation of diverse data sources and features, enabling precise modeling and prediction across a broad range of material properties and weld quality variables. The expansible ML frameworks represent a promising transformation in weld quality monitoring and control, empowering industry to achieve high levels of efficiency, consistency, and reliability in manufacturing.

42 ENGINEERING↗

DOE OSTI2023

Soil management legacy interacts with wheat genotype to determine access to organic N in a dryland system

Organic nutrient management through the application of compost and/or cover crops provides mineralizable sources of nutrients for plants while often building soil organic matter (SOM) and various aspects of soil health. Variability in nutrient acquisition strategies between crop genotypes may confer advantages under different soil health contexts and could be important for crop selection and breeding, but crop response under field conditions remains unexplored. We investigated the ability of different genotypes of winter wheat (Triticum aestivum L.) to access nitrogen (N) from newly added cover crop residues in two soils with contrasting levels of SOM and biological activity. We planted three previously characterized wheat genotypes in a long-term dryland compost amendment field trial: 1) Byrd (modern, deep roots, low exudation), 2) Cheyenne (historic, drought susceptible, intermediate exudation), and 3) Snowmass (modern, drought-susceptible, high exudation). 15 N-labelled cover crop residue was added to each plot and traced into wheat tissue. In the low SOM soil, the high exudate genotype Snowmass and historic genotype Cheyenne took up the most residue-derived N (6.4–8.1 kg N ha −1 ) compared to the low-exudate genotype Byrd (4.4 kg N ha −1 ), suggesting a strong exudate effect in the more carbon-limited soil. However, in the high SOM soil, the low-exudate, deep rooted genotype, Byrd, took up the most residue N (4.6 kg N ha −1 vs. 2.8 and 3.3 hg N ha −1 for Cheyenne and Snowmass, respectively), which indicated higher native N cycling activities and greater importance of drought resistance. Enzyme activity, inorganic N, and microbial communities were not influenced by genotype, though did show strong effects of compost application legacy. Furthermore, our results show that belowground allocation strategies that favor microbial stimulation may be less successful under water limitation, especially when high native SOM and biological activity can support mineralization of residue N without added investment in root inputs. Increased soil health through SOM-building management likely enhances nutrient cycling, and may better support root strategies that invest less in microbial stimulation in favor of other limiting resources.

Compost↗

DOE OSTI2025

Population Genomics of Pseudocercospora griseola Reveals New Groups in the Middle American Clade and the Presence of the Endophytic Bacterium Achromobacter xylosoxidans

Angular leaf spot (ALS), caused by Pseudocercospora griseola is an important disease of common beans. P. griseola, is highly variable and has co-evolved with its host. In this study, 48 isolates of P. griseola from Puerto Rico, Guatemala, Honduras and Tanzania were sequenced (3RADseq), resulting in the de novo assembly of 42,214 contigs. Phylogenomic, population genetic structure and principal component analyses using 1,260 SNPs divided these isolates into two populations, Andean and Middle American, while the Middle American population was further divided into three sub-populations. There were moderate to high levels of differentiation between P. griseola populations, with pairwise Fst values ranging from 0.11 to 0.95. The Andean population was composed of isolates from Tanzania, and was separated from the Middle American population (Fst = 0.95). The Middle American population was separated into 3 subpopulations including isolates from: 1. Guatemala and Honduras, 2. Tanzania, and 3. Puerto Rico. Pathogenicity testing of 27 isolates from Puerto Rico, using 12 common bean differential lines, identified ten races, but these races were not associated with SNPs found in virulence genes. DNA of an endophytic bacterium (Achromobacter xylosoxidans) was found in seven mildly virulent isolates suggesting a possible role of the bacterium in the observed virulence patterns. To understand the evolution and diversity of P. griseola, further study of the virulence genes and the interactions among the endophytic bacterium, the fungus, and the host plant is required. Such information is critical to inform breeding strategies for the development of resistant germplasm and cultivars.

Serrato-Diaz, Luz M. [U.S. Department of Agricultu↗

DOE OSTI2023

Development of a Novel Magnesium Alloy for Thixomolding® of Automotive Components (Final Report)

Magnesium (Mg) alloy die-castings are increasingly used in the automobile industry to achieve cost effective mass reduction, especially in systems where multiple components can be integrated into a single thin wall die-casting. However, there are several component quality restrictions in thin-walled Mg die castings, including variability in dimensional accuracy, part-to-part variation in mechanical properties, and porosity in the final part, which has limited the continued growth of die-cast components in the automobile industry. An alternative to die-casting is the process of thixomolding®. While the die-casting process relies on filling a mold at high speeds with the alloy in the completely molten state, the thixomolding® process fills a mold with a thixotropic alloy in a semi-solid slurry state at a temperature between the liquidus and solidus temperatures. Ideally, the material should be ~30–65% solid rather than being completely liquid at the beginning of the injection process. Advantages of the thixomolding® process include a finer grain structure, lower porosity, improved dimensional accuracy, improved part-to part consistency, improved mechanical properties, particularly ductility in the component, the ability to reduce wall thickness for mass savings, and longer tool life due to lower process temperatures. The objective of this collaborative project between Oak Ridge National Laboratory, FCA US LLC, and Leggera Technologies was to develop one or more novel Mg alloys more suitable for thixomolding® automotive structural components than the current die-casting alloys used for this process. The primary interest was to improve ductility while maintaining tensile and fatigue strengths, as these are properties that are critical for use in body and chassis structural applications. Since good corrosion resistance is also desirable for this application, this property was also considered when evaluating promising alloy compositions. An initial evaluation of existing components thixomolded® using AM60 was performed and microstructure, and tensile properties were evaluated for the baseline alloy. Targets were established for ease of processing (characterized by the melting range defined as the difference between the liquidus and the solidus), strength, and ductility. Computational modeling was used to identify promising alloys and selected alloys were cast in laboratory scale heats. Properties measured from laboratory scale heats were used to down-select two alloys for further evaluation and component fabrication. Two alloys were prepared in industrial scale heats, cut into small pieces (chips), and thixomolding® trials were initiated. Trial components were successfully fabricated using one alloy composition, but it was concluded that further refinement of the thixomolding® process parameters are required to successfully fabricate component using second alloy. Microstructure and mechanical properties were evaluated on the material removed from the fabricated component and properties were compared to the baseline alloy. Although mechanical properties of the alloys showed improvement over the baseline alloy, it was determined that modifications to the thixomolding® process would result in better microstructure control with further improvement in properties leading to successful commercialization. A provisional patent application has already been filed on the new alloys developed as part of the project.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Concrete shrinkage and creep under drying/wetting cycles

Concrete shrinkage and creep under variable hydric conditions are important factors for the safety and durability of concrete especially in nuclear reactor or nuclear waste storage background. A large (and long – more than 900 days) experimental campaign, conducted on two different concretes, has therefore been designed to study the strains of non loaded and loaded concretes submitted to drying and liquid water imbibition cycles. For the purposes of comparison, concrete strains and mass variations during drying only (50% RH) and/or following cycles of drying/rewetting were also recorded. This allowed the identification of desiccation shrinkage, basic creep and drying creep at 10 MPa of axial stress. Important results were found and have shown that the final mass and strain are not deeply modified by the introduction of a rewetting phase either for a loaded or a non loaded material.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Predictive analytics of selections of russet potatoes

We explore the application of machine learning algorithms specifically to enhance the selection process of Russet potato (Solanum tuberosum L.) clones in breeding trials by predicting their suitability for advancement. This study addresses the challenge of efficiently identifying high-yield, disease-resistant, and climate-resilient potato varieties that meet processing industry standards. Leveraging manually collected data from trials in the state of Oregon, we investigate the potential of a wide variety of state-of-the-art binary classification models. The dataset includes 1086 clones, with data on 38 attributes recorded for each clone, focusing on yield, size, appearance, and frying characteristics, with several control varieties planted consistently across four Oregon regions from 2013 to 2021. We conduct a comprehensive analysis of the dataset that includes preprocessing, feature engineering, and imputation to address missing values. We focus on several key metrics such as accuracy, F1-score, and Matthews correlation coefficient (MCC) for model evaluation. The top-performing models, namely a feedforward neural network classifier (Neural Net), a histogram-based gradient boosting classifier (HGBC), and a support vector machine classifier (SVM), demonstrate consistent and significant results. To further validate our findings, we conducted a simulation study using the aims, data-generating mechanisms, estimands, methods, and performance measures (ADEMP) framework, simulating different data-generating scenarios to assess model robustness and performance through true positive, true negative, false positive, and false negative distributions, area under the receiver operating characteristic curve (AUC-ROC) and MCC. The simulation results highlight that non-linear models like SVM and HGBC consistently show higher AUC-ROC and MCC than logistic regression, thus outperforming the traditional linear model across various distributions, and emphasizing the importance of model selection and tuning in agricultural trials. Variable selection further enhances model performance and identifies influential features in predicting trial outcomes. The findings emphasize the potential of machine learning in streamlining the selection process for potato varieties, offering benefits such as increased efficiency, substantial cost savings, and judicious resource utilization. Our study contributes insights into precision agriculture and showcases the relevance of advanced technologies for informed decision-making in breeding programs.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Iron precipitation under controlled oxygen flow: Mineralogical implications for BIF precursors in the Archean ocean

Banded iron formation (BIF) deposition in the Archean ocean is thought to have been initiated by the oxidation of dissolved iron into ferric primary precursor phases that descended through the water column and were deposited on the seafloor. Effective interpretation of the trace element and isotopic composition of BIFs in the geologic record requires an understanding of the identity and longevity of those precursor phases. Temporal and spatial variation in oxidant concentration and ocean chemistry may have driven precursor mineralogy. Furthermore, precursor phases may undergo transitions during descent and burial. This experimental study follows the evolution of iron mineralogy, speciation, and redox state during the precipitation of iron under variable oxygen fluxes and in fluids containing different iron-complexing anions (chloride, sulfate, and phosphate). Additionally, suspensions collected after incomplete oxidation were anoxically aged to simulate changes to precursor mineralogy during descent below the seawater redoxcline. Results from X-ray diffraction, sequential dissolution, colorimetric determination of Fe redox state, and Fe K-edge X-ray absorption fine structure spectroscopy showed that under all experimental conditions, intermediate precipitates collected before complete iron uptake contained mineralized ferrous iron. Purely ferric mineral assemblages were not observed until iron was removed from solution. In low-oxygen experiments, intermediate precipitates contained phases with stoichiometric Fe 2+ , including magnetite, vivianite, and green rust (GR). Chloride green rust (GR1) had more ferric iron than sulfate green rust (GR2) and more readily transitioned to magnetite via disproportionation. GR2 was stable over a broader range of iron uptake; magnetite appeared mainly as an additional oxidation product in sulfate solution. In high oxygen experiments, mineralized ferrous iron occurred in amorphous phases or as a non-stoichiometric component in ferric oxides; final ferric assemblages were less crystalline than in low-oxygen equivalents. Low concentrations of phosphate increased the total iron oxidation rate, but also increased the ferrous content of intermediate precipitates. The incorporation of phosphate stabilized GR2 and facilitated GR2 precipitation over a larger range of iron uptake. In higher concentrations of phosphate, vivianite and poorly crystalline ferric hydroxides formed in place of GR. Here, these findings suggest that over a range of possible ocean chemistries, mixed-valence phases may have been short lived but relevant precursors to BIF. Additionally, anionic chemistry and oxidant concentration are shown to influence the crystallinity and chemical resistivity of final ferric assemblages, affecting their reactivity during later anoxic burial.

58 GEOSCIENCES↗

DOE OSTI2022

Flowability of Crumbler Rotary Shear Size-Reduced Granular Biomass: An Experiment-Informed Modeling Study on the Angle of Repose

Biomass has potential as a carbon-neutral alternative to petroleum for chemical and energy products. However, complete replacement of fossil fuel is contingent upon efficient processes to eliminate undesirable characteristics of biomass, e.g., low bulk density, variability, and storage-induced quality problems. Mechanical size reduction via comminution is a processing operation to engineer favorable biomass flowability in handling. Crumbler rotary shear mill has been empirically demonstrated to produce more uniformly shaped particles with higher flowability than hammermilled biomass. This study combines modeling and experimentation to unveil fundamental understandings of the relation between granular particle characteristics and biomass flow behavior, which elucidate underlying mechanisms and guide selection of critical processing parameters. For this purpose, the impact of critical material attributes, including particle size (2–6 mm), particle shape (briquette, chip, clumped-sphere, cube, etc.), and surface roughness, on the angle of repose (AOR) of milled pine chips were investigated using discrete element method (DEM) simulations. Forest Concepts Crumbler rotary shear system is used to produce milled pine particles within the same size range considered in DEM simulations. AOR of different sets of these particles were measured experimentally to benchmark DEM results against experimental data. Specific energy consumption for the comminution of biomass with different particle size and moisture content are measured for technoeconomic analysis. Our results show that the smaller size (2 mm) of pine particle achieves better followability (i.e., smaller AOR) while the energy cost of comminution is significantly higher and bulk density is almost the same as the 6-mm pine particles. For the 2-mm particle size, Crumbles from veneer have better flow properties than Crumbles from chips. Contrarily, no significant difference was observed between the AOR of the two materials for the 6-mm particle size. Furthermore, from DEM simulations, mechanical interlocking between particles was found as a dominant factor in determining AOR of complex-shaped particles such as milled pine, which cannot be accurately captured by using simple particle shapes (e.g., mono-sphere) with a rolling resistance model. Conversely, clumped-sphere model alleviates this limitation without increasing computational cost significantly and can be used for accurate representation of biomass granular particles when simulating free-flow behavior.

09 BIOMASS FUELS↗

DOE OSTI2024

Next Gen High Efficiency Boosted Engine Development

This work represents an advanced engineering research project partially funded by the U.S. Department of Energy (DOE). Ford Motor Company, FEV North America, and Oak Ridge National Laboratory collaborated to develop a next generation boosted spark ignited engine concept. The project goals, specified by the DOE, were 23% improved fuel economy and 15% reduced weight relative to a 2015 or newer light-duty vehicle. The fuel economy goal was achieved by designing an engine incorporating high geometric compression ratio, high dilution tolerance, low pumping work, and low friction. The increased tendency for knock with high compression ratio was addressed using early intake valve closing (EIVC), cooled exhaust gas recirculation (EGR), an active pre-chamber ignition system, and careful management of the fresh charge temperature. Engine weight reduction measures were implemented throughout the engine system making use of composite materials, advanced manufacturing techniques, and architectural choices. This report outlines the analytical, design, fabrication, and test work conducted for the duration of the project. The combustion system stability, EGR tolerance, and knock resistance were validated on a single cylinder engine. An inline six-cylinder engine was then designed targeting application in the Ford F150. Multi-cylinder engines were produced and tested achieving the target vehicle fuel economy improvement of 23% assessed using measured engine fuel consumption combined with a vehicle drive cycle simulation. Actions were identified and designs were demonstrated to achieve the 15% weight reduction target. This project included items covering a range of technology readiness levels. Some of the technologies explored are production ready, while others were investigated to understand the limitations for what can be achieved in a stoichiometric, gasoline-fueled, spark-ignited internal combustion engine.

42 ENGINEERING↗

DOE OSTI2021

Toward a Generalizable Framework of Disturbance Ecology Through Crowdsourced Science

Disturbances fundamentally alter ecosystem functions, yet predicting their impacts remains a key scientific challenge. While the study of disturbances is ubiquitous across many ecological disciplines, there is no agreed-upon, cross-disciplinary foundation for discussing or quantifying the complexity of disturbances, and no consistent terminology or methodologies exist. This inconsistency presents an increasingly urgent challenge due to accelerating global change and the threat of interacting disturbances that can destabilize ecosystem responses. By harvesting the expertise of an interdisciplinary cohort of contributors spanning 42 institutions across 15 countries, we identified an essential limitation in disturbance ecology: the word ‘disturbance’ is used interchangeably to refer to both the events that cause, and the consequences of, ecological change, despite fundamental distinctions between the two meanings. In response, we developed a generalizable framework of ecosystem disturbances, providing a well-defined lexicon for understanding disturbances across perspectives and scales. The framework results from ideas that resonate across multiple scientific disciplines and provides a baseline standard to compare disturbances across fields. This framework can be supplemented by discipline-specific variables to provide maximum benefit to both inter- and intra-disciplinary research. To support future syntheses and meta-analyses of disturbance research, we also encourage researchers to be explicit in how they define disturbance drivers and impacts, and we recommend minimum reporting standards that are applicable regardless of scale. Finally, we discuss the primary factors we considered when developing a baseline framework and propose four future directions to advance our interdisciplinary understanding of disturbances and their social-ecological impacts: integrating across ecological scales, understanding disturbance interactions, establishing baselines and trajectories, and developing process-based models and ecological forecasting initiatives. Our experience through this process motivates us to encourage the wider scientific community to continue to explore new approaches for leveraging Open Science principles in generating creative and multidisciplinary ideas.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Spectral Induced Polarization-Biogeochemical Relationships for Remediation Amendment Monitoring

Geophysical tools such as electrical resistivity (ER) can indirectly monitor subsurface changes in response to remedial injections. These methods exhibit relatively low spatial resolution compared to sediment core characterization but are advantageous due to the ability to collect measurements non-intrusively over time across large volumes of the subsurface. Moreover, along with confirmatory groundwater or core sampling, geophysical methods can be used during active biogeochemical remedies to monitor short-term contaminant transformations and mobility, as well as part of an overall strategy for long-term monitoring of subsurface contaminated sites. The use of alternating current spectral induced polarization (SIP) provides significantly more information than conventional geophysical methods like direct current ER. SIP allows for monitoring changes in both solution and surface conductivity by separation of real and imaginary conductivity, respectively, as well as surface capacitance. In principle, SIP can measure indicators of remedy progression such as precipitation reactions that sequester contaminants, potentially providing a better indication of amendment delivery and reactivity as compared to conventional ER methods. However, multiple processes and material properties have overlapping (interacting) electrical responses across a range of frequencies. Hence, the purpose of this scoping study was to evaluate if SIP can be used to monitor (a) amendment delivery and (b) precipitation and reactivity of amendments under consideration at Hanford. SIP measurements were collected in fully saturated columns packed with sand and Hanford formation sediments containing (a) amendments that were highly conductive with significant capacitance (zero valent iron – ZVI, sulfur modified iron – SMI) and (b) amendments that exhibited low electrical conductivity with a small capacitance (calcite, apatite, bismuth). The sand was a quartz material with homogenous particle size that exhibited a relatively low surface conductivity. It was used as a control for comparison with the sediments from the Hanford Site, which have a greater surface conductivity because of their complex mineralogy and heterogeneous particle size distribution and may have complex interactions with amendments. The amendment mass fraction was varied to represent the different stages and subsurface locations associated with the delivery of a remedy. The primary objective was to identify the solution and solid surface changes associated with the delivery amendments and their secondary reactions within the subsurface. The figure below summarizes results for the amendments tested through this project. The SIP phase shift or imaginary conductivity change for the high conductivity amendments was more than 10 times that of the low conductivity amendments, highlighting the relative ease of detection of ZVI and SMI independent of the background signal from sand or Hanford sediments. The ZVI phase shift and imaginary conductivity changes occur primarily at high frequency (> 100 Hz) whereas SMI changes were at low frequency (0.01 to 10 Hz). SIP signals of SMI also increased over time and the maximum shifted to lower frequencies. The low conductivity amendments (calcite, abiotic and biotic apatite, bismuth subnitrate) exhibited relatively small phase and imaginary conductivity changes when added to sediments. The changes were above minimum detection limits (0.5 mrad for phase shift, 0.03 µS/cm for imaginary conductivity) for the highest concentration except for the commercial bismuth material. The lowest amendment concentration that can be detected is likely sediment specific, as minerals in sediments (clays, magnetite, Fe-oxides) have some capacitance and, therefore, exhibit a variable phase shift.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Soil Water Retention and Hydraulic Conductivity Data and Model at Trail Creek in Taylor River Watershed, Colorado 2024-2025

This data package includes soil water retention and hydraulic conductivity data and model fitting results from measurements of ex-situ soil samples and in-situ soil sensors near Trail Creek. Soil water retention curves (SWRC) characterize soil water content as a function of soil water potential. SWRC depends on soil texture and pore structure and can be used to describe the constraints on biogeochemical processes in terms of soil water availability. In this data package, the sample identification follows the format TR-X-Y, where TR refers to Trail Creek, X is the treatment block identifier, and Y is the location identifier. Specifically, TR-ASCC1 is the control treatment block under the Adaptive Silviculture for Climate Change (ASCC) project, and TR-ASCC2 is the clear-cut treatment block. TR-ASCC-EHSn is associated with ecohydrology sites under the East-Taylor Watershed Community Observatory Sites directory, and TR-ASCC-ERTn (upslope n=1) are ecohydrology sites along the electrical resistivity tomography transects. The sample and location information can be found in metadata.csv, and the data from the soil sensors will be included in a future data version when the observation period becomes sufficiently long for data analysis. Sampling and Measurements Each sample falls into one of the two sampling methods – (1) intact cores or (2) soil sensors – and one of the two measurement methods – (a) laboratory or (b) in-situ. The intact cores were measured using the laboratory methods, which include measurements of soil water potential (HYPROP & WP4C, METER), saturated (KSAT, METER) and unsaturated hydraulic conductivity (HYPROP). The in-situ method uses a pair of co-located soil sensors to measure volumetric water content (TEROS12, METER) and soil water potential (TEROS21, METER), and the hydraulic conductivity was not measured. In comparison, the laboratory methods progress from full saturation to dry conditions, and the in-situ method includes both dry-to-wet and wet-to-dry cycles. The sampling and measurement methods for each sample can be found in metadata.csv, and more information about the measurements is detailed in the Methods section below. Models Retention and hydraulic conductivity data were fitted with four van-Genuchten-type models (specified by “model_name” column in the files): (1) traditional constrained van Genuchten model (“vG_constrained”), (2) traditional unconstrained van Genuchten model (“vG_unconstrained”), (3) PDI-variant of the constrained van Genuchten model (“vG_constrained_PDI”), and (4) PDI-variant of the unconstrained van Genuchten model (“vG_unconstrained_PDI”). The difference between the constrained (1: n) and the unconstrained (2: n, m) van Genuchten models is the number of pore-size distribution parameters in the model equations, giving the unconstrained model more degrees of freedom when fitting the data. Between the traditional and the PDI-variant models, model fitting differs the most at the dry end of the measurements. The traditional models allow infinite suction at the residual water content (water content does not drop below residual water content), and the PDI-variant models enforce a soil water potential value of pF=6.8 (~ -630 MPa) at oven-dryness (water content reaches 0). The inclusion of the van-Genuchten-type models is due to their common application. If other retention models are required, users can access the data in data.csv for further data fitting. More information about the models can be found in the Methods section below. Fitting Tasks The model fitting can be categorized into three levels of tasks (specified by “fitting_task” column in the files). Level 1 (“fit_retention”) only includes retention data fitting (the only level available for the in-situ method). Level 2 (“fit_retention_conductivity”) includes both retention and hydraulic conductivity data fitting, and the saturated hydraulic conductivity (Ks, a parameter of the hydraulic conductivity functions) is fixed by the measurements from KSAT. Level 3 (“fit_retention_conductivity_Ks”) also includes both retention and hydraulic conductivity data fitting, but Ks is a fitted parameter without the constraints from KSAT measurements. Among the same retention models (e.g. vG_constrained models of the same sample), level 1 should produce the best retention data fitting. Level 2 should have the highest misfit of the retention and hydraulic conductivity data, because the retention and hydraulic conductivity functions share common model parameters, and the unsaturated hydraulic conductivity (HYPROP) data fitting is subject to Ks measured independently by KSAT. Level 3 should have mid-level misfits of the retention and hydraulic conductivity data. While level 3 fits the hydraulic conductivity data better than level 2, the fitted Ks value might be unreasonable due to the lack of constraints at the wet end of the measurements. General recommendation when using this data package: (1) Choice of sampling methods: Intact cores might suffer from sample gaps that would lead to overestimation of Ks (sample gaps can be inferred from the “soil_sample_volume” column in metadata.csv when the value is < 249). In-situ method has higher uncertainty in characterizing the wet end of the SWRC because of sensor limitations and the difficulty in reaching full saturation under natural conditions. (2) Choice of fitting tasks: When only retention data is needed, level 1 (“fit_retention”) should be prioritized. When both retention and hydraulic conductivity data are needed, level 2 (“fit_retention_conductivity”) could be prioritized. (3) Choice of models: This could depend on what the downstream models call for. If no specific model is required, model misfit could be used as a ranking criterion. Model misfit values in terms of RMSE can be found in model_parameters.csv. The following files are included in this data package: (1) metadata.csv – This file includes the general information of each sample, including location (description, geocoordinates, elevation), sampling and measurements details (method, depth, time or period, volume, instruments), and soil physical properties (bulk density, saturated hydraulic conductivity, only applicable to physical soil samples). (2) data.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity data of each sample. Column “instrument” specifies the instrument (HYPROP, WP4C, or TEROS) used to perform the measurements. (3) model_fit.csv – This file includes soil water potential, volumetric water content, and unsaturated hydraulic conductivity fitted from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the variable does not apply to that fitting task. (4) model_parameters.csv – This file includes the fitted model parameters, model misfits, and conventional water content thresholds (field capacity and wilting point) from the four models and three fitting tasks. Column “model_name” specifies the retention model used, and “fitting_task” specifies the level of data fitting. Missing values indicate that the parameter does not apply to that model and/or that fitting task. (5) data_Ks.csv – This file includes the saturated hydraulic conductivity measurements from KSAT. (6) /figure/*.png – This folder includes three quick visualizations of the data, retention model fitting results and misfits, and hydraulic conductivity model fitting results, misfits, and parameters. The model fitting results are separated by samples and fitting tasks and colored by models. Zoom-in required. (7) /hyprop/*.bdhx – This folder includes proprietary hyprop files that require the free Labros SoilView-Analysis (METER) to open. Users can explore data fitting using other retention models (i.e. Brooks-Corey, Fredlund-Xing, Kosugi, bimodal models). Be aware that Ks value is pre-entered under “Fitting tab, Conductivity functions parameters” for level 2 fitting. If the value is lost, please refer to metadata.csv under “Ks” column. (8) Six file-level metadata that summarize file, header, column, and variable information of all files. This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231.

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