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338 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Co-Firing Switchgrass and Waste Coal in A Power Plant: A Techno-Economic and Life Cycle Evaluation for The Ohio River Valley (SWITCH) (Final Technical Report for Ohio State/FE0032204)

Abandoned coal mine lands (AMLs) represent one of the most persistent environmental challenges in the United States. Prior to the enactment of the Surface Mining Control and Reclamation Act (SMCRA) in 1977, coal mining operations were not legally required to reclaim disturbed lands, leaving behind approximately 500,000 AML sites nationwide. These sites pose severe environmental and health risks, including acid mine drainage, soil and water contamination, and spontaneous combustion of waste coal piles. Millions of Americans live within one mile of these AMLs, underscoring the urgency of remediation. Traditional reclamation practices, such as planting cool-season grasses, often fail to fully restore ecological function or leverage the economic potential of these lands. This project addressed these challenges by developing integrated strategies for resource recovery, land reclamation, and sustainable energy production. This project evaluated an integrated strategy to convert this liability into an opportunity by recovering waste coal and co-firing it with switchgrass (Panicum virgatum L.) cultivated on reclaimed or marginal AML areas in existing coal-fired power plants. Switchgrass not only provides a renewable feedstock but also aids in land reclamation and carbon sequestration. 1) Remote Sensing and Machine Learning for Waste Coal Identification Using Sentinel-2 satellite imagery and supervised classification, we applied four machine learning models to detect historical waste coal piles. Random Forest achieved the highest accuracy (precision: 86%, recall: 77%). Time-series analysis revealed gradual vegetation recovery since 1986, indicating natural reclamation processes in historical sites, while active mining areas showed ongoing disturbance. This workflow enables scalable monitoring and prioritization of reclamation efforts. 2) UAS-Based Stockpile Volume Estimation To quantify recoverable waste coal, we evaluated Unmanned Aerial Systems (UAS) equipped with Light Detection and Ranging (LiDAR) and multispectral sensors. Structure-from-Motion (SfM) photogrammetry combined with interpolated Digital Terrain Models (DTMs) achieved strong agreement with LiDAR reference volumes (Root Mean Square Error (RMSE) ≈147 m 3 , Mean Absolute Percentage Error (MAPE) ≈2%). Sensitivity analysis confirmed that spatial resolution significantly influences accuracy, emphasizing the need for high-resolution data for precise volume estimation. This approach offers a scalable, cost-effective, and accurate alternative to conventional ground-based surveys. 3) Switchgrass Cultivation for Bioenergy and Water Quality Improvement We assessed the hydrological and water quality impacts of converting AMLs to switchgrass production areas using the Soil and Water Assessment Tool (SWAT). Results showed that converting 10% of the watershed area into the switchgrass production zone reduced streamflow by 3.1%, total suspended solids by 18.1%, total nitrogen by 7.6%, and total phosphorus by 6.2%, while achieving biomass yields of 8.6–9.2 metric tons per hectare. These findings highlight switchgrass as a dual-benefit strategy for land reclamation and bioenergy feedstock production. 4) Integrated Co-Firing and CCS for Carbon-Negative Power Generation We modeled co-firing scenarios using the Power Plant Flexible Model (PPFM) to evaluate plant efficiency, greenhouse gas (GHG) emissions, and levelized cost of electricity (LCOE). Without carbon capture and storage (CCS), increasing switchgrass co-firing ratios reduced LCOE from $\$$150/MWh at 0% biomass to $\$$110/MWh at full substitution. Under CCS, costs remained higher (~$\$$250/MWh at 0% biomass) but decreased to $\$$200/MWh at 100% biomass, while enabling net-zero or carbon-negative electricity due to switchgrass sequestration benefits. Although CCS introduced efficiency penalties, pairing it with biomass co-firing offset these impacts and maximized climate benefits. Overall, optimizing co-firing ratios between 60-100%, supported by reliable logistics and storage strategies, emerged as a practical pathway to balance affordability, sustainability, and net-zero or negative GHG emissions while promoting productive reuse of AMLs.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2021

Toxicity of hydraulic fracturing wastewater from black shale natural-gas wells influenced by well maturity and chemical additives

Hydraulic fracturing of deep shale formations generates large volumes of wastewater that must be managed through treatment, reuse, or disposal. Produced wastewater liberates formation-derived radionuclides and contains previously uncharacterized organohalides thought to be generated within the shale well, both posing unknown toxicity to human and ecological health. Here, we assess the toxicity of 42 input media and produced fluid samples collected from four wells in the Utica formation and Marcellus Shale using two distinct endpoint screening assays. Broad spectrum acute toxicity was assessed using a bioluminescence inhibition assay employing the halotolerant bacterium Aliivibrio fischeri, while predictive mammalian cytotoxicity was evaluated using a N-acetylcysteine (NAC) thiol reactivity assay. The acute toxicity and thiol reactivity of early-stage flowback was higher than later produced fluids, with levels diminishing through time as the natural gas wells matured. Acute toxicity of early stage flowback and drilling muds were on par with the positive control, 3,5-dichlorophenol (6.8 mg L -1 ). Differences in both acute toxicity and thiol reactivity between paired natural gas well samples were associated with specific chemical additives. Samples from wells containing a larger diversity and concentration of organic additives resulted in higher acute toxicity, while samples from a well applying a higher composition of ammonium persulfate, a strong oxidizer, showed greater thiol reactivity, predictive of higher mammalian toxicity. Both acute toxicity and thiol reactivity are consistently detected in produced waters, in some cases present up to nine months after hydraulic fracturing. These results support that specific chemical additives, the reactions generated by the additives, or the constituents liberated from the formation by the additives contribute to the toxicity of hydraulic fracturing produced waters and reinforces the need for careful consideration of early produced fluid management.

03 NATURAL GAS↗
DOE OSTI2021

Performance of III–V Solar Cells Grown on Reformed Mesoporous Ge Templates

We demonstrate a solar cell on reformed porous Ge with an efficiency of 7.7%. We generate mesopores in (100) Ge by bipolar electrochemical etching and anneal them at high temperature. The pores coalesce deep in the structure rather than at the surface as desired, although resulting in coarse superficial morphology unsuitable for device growth. To combat this issue, we developed a surface treatment involving an HBr dip, annealing at 415 degrees C, and a postannealing ultrasonic De-ionized water dip to improve the surface structure, resulting in a smoother reformed surface on which we grow a GaInAs solar cell. The structure retains embedded pores after growth and the transitions between Ge and III-V layers are distinct. The solar cell fabricated using the improved coalescence has an efficiency of 4.5%. The efficiency improves to 7.7% by isolating the rest of the device from three limiting localized shunt areas. Protruding defects in the porous Ge and III-V layers still limit the performance, but this work establishes a step toward the technical viability of this exfoliation approach, showing decent efficiency if protruding defects can be removed or reduced.

14 SOLAR ENERGY↗
DOE OSTI2025

Global interfertility and heterosis in sugar kelp populations: a next step in sugar kelp breeding

Abstract The potential of seaweed aquaculture is restricted by high labor, production and processing costs, leading to low economic viability. Selective breeding can improve yields and cultivation efficiency, thereby decreasing production costs. Until now, genetic resources as input for Saccharina latissimabreeding trials have been sourced strictly locally, due to concerns regarding outplanting genetically exogenous material in local waters. Here we study, for the first time, worldwide interregional fertility of the seaweedS. latissima,in order to assess the potential of including globalS. latissimagenetic resources for selective breeding with regard to heterosis. We quantified the yield (as an indicative aquacultural performance) and morphological traits of intra- and interregionalS. latissimahybrids originating from a broad range of locations in a common garden experiment. Our results show that the practical application of worldwideS. latissimagenetic resources in breeding programs is feasible based on global interfertility. We found a wide morphological diversity of hybrids and observed significant heterosis in interregional hybrids. The degree of heterosis could not be linked to geographic distance. These findings reveal that worldwide genetic resources can considerably contribute toS. latissimabreeding programs and could offer a major next step in improving yields and quality traits.

Biotechnology & Applied Microbiology↗
NASA NTRS2011

High-Throughput, Adaptive FFT Architecture for FPGA-Based Spaceborne Data Processors

Exponential growth in microelectronics technology such as field-programmable gate arrays (FPGAs) has enabled high-performance spaceborne instruments with increasing onboard data processing capabilities. As a commonly used digital signal processing (DSP) building block, fast Fourier transform (FFT) has been of great interest in onboard data processing applications, which needs to strike a reasonable balance between high-performance (throughput, block size, etc.) and low resource usage (power, silicon footprint, etc.). It is also desirable to be designed so that a single design can be reused and adapted into instruments with different requirements. The Multi-Pass Wide Kernel FFT (MPWK-FFT) architecture was developed, in which the high-throughput benefits of the parallel FFT structure and the low resource usage of Singleton s single butterfly method is exploited. The result is a wide-kernel, multipass, adaptive FFT architecture. The 32K-point MPWK-FFT architecture includes 32 radix-2 butterflies, 64 FIFOs to store the real inputs, 64 FIFOs to store the imaginary inputs, complex twiddle factor storage, and FIFO logic to route the outputs to the correct FIFO. The inputs are stored in sequential fashion into the FIFOs, and the outputs of each butterfly are sequentially written first into the even FIFO, then the odd FIFO. Because of the order of the outputs written into the FIFOs, the depth of the even FIFOs, which are 768 each, are 1.5 times larger than the odd FIFOs, which are 512 each. The total memory needed for data storage, assuming that each sample is 36 bits, is 2.95 Mbits. The twiddle factors are stored in internal ROM inside the FPGA for fast access time. The total memory size to store the twiddle factors is 589.9Kbits. This FFT structure combines the benefits of high throughput from the parallel FFT kernels and low resource usage from the multi-pass FFT kernels with desired adaptability. Space instrument missions that need onboard FFT capabilities such as the proposed DESDynl, SWOT (Surface Water Ocean Topography), and Europa sounding radar missions would greatly benefit from this technology with significant reductions in non-recurring cost and risk.

NguyenKobayashi, Kayla↗
NASA NTRS2005

Reuse International Space Station (ISS) Modules as Lunar Habitat

NASA currently projects ending the ISS mission in approximately 2016, due primarily to the expense of re-boost and re-supply. Lunar outposts are expected to be in place in the same timeframe. In support of these mission goals, a scheme to reuse ISS modules on the moon has been identified. These modules could function as pressurized volumes for human habitation in a lunar vacuum as they have done in low-earth orbit. The ISS hull is structurally capable of withstanding a lunar landing because there is no atmospheric turbulence or friction. A compelling reason to send ISS modules to the moon is their large mass; a large portion of the ISS would survive re-entry if allowed to de-orbit to Earth. ISS debris could pose a serious risk to people or structures on Earth unless a controlled re-entry is performed. If a propulsive unit is devised to be attached to the ISS and control re-entry, a propulsion system could be used to propel the modules to the moon and land them there. ISS modules on the lunar surface would not require re-boost. Radiation protection can be attained by burying the module in lunar regolith. Power and a heat removal system would be required for the lunar modules which would need little support structure other than the lunar surface. With planetary mass surrounding the module, heat flux may be controlled by conductance. The remaining requirement is the re-supply of life-support expendables. There are raw materials on the moon to supplement these vital resources. The lunar maria is known to contain approximately 40% oxygen by mass in inorganic mineral compounds. Chemical conversion of moon rocks to release gaseous oxygen is known science. Recycling and cleaning of air and water are currently planned to be accomplished with ISS Environmental Control & Life Support Systems (ECLSS). By developing a Propulsion and Landing Module (PLM) to dock to the Common Berthing Mechanism (CBM), several identical PLMs could be produced to rescue and transfer the ISS modules to the lunar surface, one by one. The propulsion does not need to be as swift as Apollo, nor would the modules need to be manned during transportation to the moon. The trajectory from low-Earth to lunar orbit would avoid or quickly pass through the Van Allen belts to minimize radiation exposure to electronics onboard. A landing technology similar to Apollo's could be utilized to land an ISS module on the moon. Since the mission will be unmanned, system redundancy could be minimized to keep the cost down. If the mission failed and a module crashed landed on the moon, the risk of debris landing on Earth would be avoided and the raw materials could be used in future lunar missions.

Miernik, Janie↗
DOE OSTI2025

Machine learning model inputs, outputs, and scripts associated with “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions”

NOTE: The manuscript associated with this data package is currently in review. The data may be revised based on reviewer feedback. Upon manuscript acceptance, this data package will be updated with the final dataset and additional metadata. This data package is associated with the manuscript “Artificial intelligence-guided iterations between observations and modeling significantly improve environmental predictions” (Malhotra et al., in prep). This effort was designed following ICON (integrated, coordinated, open, and networked) principles to facilitate a model-experiment (ModEx) iteration approach, leveraging crowdsourced sampling across the contiguous United States (CONUS). New machine learning models were created every month to guide sampling locations. Data from the resulting samples were used to test and rebuild the machine learning models for the next round of sampling guidance. Associated sediment and water geochemistry and in situ sensor data can be found at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1923689, https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1729719, and https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1603775. This data package is associated with two GitHub repositories found at https://github.com/parallelworks/dynamic-learning-rivers and https://github.com/WHONDRS-Hub/ICON-ModEx_Open_Manuscript. In addition to this readme, this data package also includes two file-level metadata (FLMD) files that describes each file and two data dictionaries (DD) that describe all column/row headers and variable definitions. This data package consists of two main folders (1) dynamic-learning-rivers and (2) ICON-ModEx_Open_Manuscript which contain snapshots of the associated GitHub repositories. The input data, output data, and machine learning models used to guide sampling locations are within dynamic-learning-rivers. The folder is organized into five top-level directories: (1) “input_data” holds the training data for the ML models; (2) “ml_models” holds machine learning (ML) models trained on the data in “input_data”; (3) “examples” contains files for direct experimentation with the machine learning model, including scripts for setting up “hindcast” run; (4) “scripts” contains data preprocessing and postprocessing scripts and intermediate results specific to this data set that bookend the ML workflow; and (5) “output_data” holds the overall results of the ML model on that branch. Each trained ML model resides on its own branch in the repository; this means that inputs and outputs can be different branch-to-branch. There is also one hidden directory “.github/workflows”. This hidden directory contains information for how to run the ML workflow as an end-to-end automated GitHub Action but it is not needed for reusing the ML models archived here. Please see the top-level README.md in the GitHub repository for more details on the automation. The scripts and data used to create figures in the manuscript are within ICON-ModEx_Open_Manuscript. The folder is organized into four folders which contain the scripts, data, and pdf for each figure. Within the “fig-model-score-evolution” folder, there is a folder called “intermediate_branch_data” which contains some intermediate files pulled from dynamic-learning-rivers and reorganized to easily integrate into the workflows. NOTE: THIS FOLDER INCLUDES THE FILES AT THE POINT OF PAPER SUBMISSION. IT WILL BE UPDATED ONCE THE PAPER IS ACCEPTED WITH ANY REVISIONS AND WILL INCLUDE A DD/FLMD AT THAT POINT. We thank the United States Forest Service, Washington Department of Fish and Wildlife, Washington Department of Natural Resources, Cowiche Canyon Conservatory, Washington State Parks and Recreation Commission (Scientific Research Permit #210901), and the Confederated Tribes and Bands of the Yakama Nation for access to field locations where the samples labeled “SSS” were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview. WHONDRS consortium members were asked to provide any acknowledgments for the collection of samples labeled “CM” and the following is a list of acknowledgments that were submitted with their corresponding Site IDs: (MART) Research activities were conducted in part on the Wind River Experimental Forest within the Gifford Pinchot National Forest; (MP- 100379) Philadelphia is part of Lenapehoking, the ancestral homelands of the Lenape peoples; (MP-102398) Land surveyed is the ancestral homelands of the Nookhose'iinenno (Arapaho), Tsis tsis'tas (Cheyenne), and Nuuchu (Ute); (MP-100749 and MP- 100747) Georgia Coastal Ecosystem LTER, OCE-1832178; (SP-70 and SP-72) Eastern Shoshone, Shoshone-Bannock; (MP- 102944) Funded by Oregon Watershed Enhancement Board. On the traditional lands of the Confederated Tribes of the Siletz, Confederated Tribes of the Grand Rhonde, and the Clatsop-Nehalem Confederated Tribe; (MP- 100607) Holiday Creek is located on the traditional territory of the Monacan Indian Nation; (SP-45) Lafayette Blue Springs State Park; (MP-102420) NSF DEB-2016749; (MP-100019) New Hampshire Agriculture Experiment Station; (SP-35) Rayonier (land owner; https://www.rayonier.com/); (MP- 101276) US Department of Energy, Office of Science, Biological and Environmental Research, Subsurface Biogeochemical Research, Watershed Dynamics and Evolution SFA at ORNL; (MP- 103224) Watershed Dynamics and Evolution SFA at ORNL; (MP- 101584) Traditional lands of the Oceti Sakowin (Dakota, Lakota, Nakoda) and Anishinaabe Peoples.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Towards low-carbon low-energy concrete alternatives: Life cycle assessment of carbonated cementitious material-based precast panels

Cement is responsible for 22 % of all global CO 2 emissions from industrial processes. Technological innovation for developing and deploying of alternative materials will be required to decarbonize the cement industry. Carbonated cementitious materials (CCMs) are building materials that rely on carbon mineralization for their strength. A process-based cradle-to-gate life cycle assessment (LCA) was conducted to evaluate the global warming potential (GWP), cumulative energy demand, and water consumption of a lab-scale CCM-based precast panel compared to a conventional precast concrete panel. Since the CCM process is currently a lab-scale early-stage process, the CCM panel showed higher environmental impacts compared to the conventional panel. However, scenario analyses include mature production process scenarios. In conclusion, a sensitivity analysis revealed that the GWP of CCM can be lowered to below that of the conventional panel using polymers, fillers, low-carbon electricity sources, and optimized carbonation parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Chemical Recycling of Polybutadiene Rubber with Tailored Depolymerization Enabled by Microencapsulated Metathesis Catalysts

The effective management of plastic waste streams to prevent plastic land and water pollution is a growing problem that is also one of the most important challenges in polymer science today. Polymer materials that are stable over their lifetime and can also be cheaply recycled or repurposed as desired could more easily be diverted from waste streams. However, this is difficult for most commodity plastics. It is especially difficult to conceive this with intractable, cross-linked polymers such as rubbers. In this work, we explore the utility of microencapsulated Grubbs’ catalysts for the in-situ depolymerization and reprocessing of polybutadiene (PB) rubber. Second-generation Hoveyda-Grubbs catalyst (HG2) contained within glassy thermoplastic microspheres can be dispersed in PB rubber below the microsphere’s glass transition temperature (T g ) without adverse depolymerization, evidenced by rubber with and without these microspheres obtaining similar shear storage moduli of ≈16 and ≈28 kPa, respectively. The thermoplastic’s T g can be used to tune the depolymerization temperature, via release of HG2 into the rubber matrix. For example, using poly(lactic acid) (PLA) vs polysulfone results in an 85 and 162 °C depolymerization temperature, respectively. Liquefaction of rubber to a mixture of small molecules and oligomers is demonstrated using a 0.01 mol % catalyst loading using PLA as the encapsulant. Furthermore, at that same catalyst loading, depolymerization occurs to a greater extent in comparison to two ex-situ approaches, including a conventional solvent-assisted method, where it occurs at roughly twice the extent at each given catalyst loading. In addition, depolymerization of the microsphere-loaded rubbers was demonstrated for samples stored under nitrogen for 23 days. Lastly, we show that the depolymerized products can be reprocessed back into solid rubber with a shear storage modulus of ≈32 kPa. Thus, we envision that this approach could be used to recycle and reuse cross-linked rubbers at the end of their product lifetime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2008

The Manufacturing Process for the NASA Composite Crew Module Demonstration Structure

This paper will describe the approaches and methods selected in fabrication of a carbon composite demonstration structure for the Composite Crew Module (CCM) Program. The program is managed by the NASA Safety and Engineering Center with participants from ten NASA Centers and AFRL. Multiple aerospace contractors are participating in the design development, tooling and fabrication effort as well. The goal of the program is to develop an agency wide design team for composite habitable spacecraft. The specific goals for this development project are: a).To gain hands on experience in design, building and testing a composite crew module. b) To validate key assumptions by resolving composite spacecraft design details through fabrication and testing of hardware. This abstract is based on Preliminary Design data..The final design will continue to evolve through the fall of 2007 with fabrication mostly completed by conference date. From a structures perspective, the.CCM can be viewed as a pressure module with variable pressure time histories and a series of both impact and quasi-static, high intensity point, line, and area distributed loads. The portion of the overall space vehicle being designed and. fabricated by the CCM team is just the pressure module and primary loading points. The heaviest point loads are applied and distributed to the pressure module at.an aluminum Service Module/Alternate Launch Abort System (SM/ALAS) fittings and at Main and Drogue Chute fittings. Significant line loads with metal to metal impact is applied at.the Lids ring. These major external point and line loads as well as pressure impact loads (blast and water landing) are applied to the lobed floor though the reentry shield and crushable materials. The pressure module is divided into upper and lower. shells that mate together with a bonded belly band splice joint to create the completed structural assembly. The benefits of a split CCM far outweigh the risks of a joint. These benefits include lower tooling cost and less manufacturing risk. Assembly of the top and bottom halves of the pressure shell will allow access to the interior of the shell throughout remaining fabrication sequence and can also potentially permit extensive installation of equipment and .crew facilities prior to final assembly of the two shell halves. A Pi pre-form is a woven carbon composite material which is provided in pre-impregnated form and frozen for long term storage. The cross-section shape allows the top of the pi to be bonded to a flat or curved surface with a second flat plate composite section bonded between two upstanding legs of the Pi. One of the regions relying on the merits of the Pi pre-form is the backbone. All connections among plates of the backbone structure, including the upper flanges, and to the lobe base of the pressure shell are currently joined by Pi pre-forms. The intersection of backbone composite plates is formed by application of two Pi pre-forms, top flanges and lobed surfaces are bonded with one Pi pre-form. The process of applying the pre-impregnated pi-preform will be demonstrated to include important steps like surface preparation, forming, application of pressure dams, vacuum bagging for consolidation, and curing techniques. Chopped carbon fiber tooling was selected over other traditional metallic and carbon fiber tooling. The requirement of schedule and cost economy for a moderate reuse cure tool warranted composite tooling options. Composite tooling schedule duration of 18 weeks compared favorably against other metallic tooling including invar tooling. Composite tooling also shows significant cost savings over low CTE metallic options. The composite tooling options were divided into two groups and the final decision was based on the cost, schedule, tolerance, temperature, and reuse requirements.

Pelham, Larry↗
DOE OSTI2025

Carbonation reaction of recycled concrete aggregates (RCA): CO 2 mass consumption under various treatment conditions

Concrete is a key building material around the world due to its excellent strength and durability. Recycling demolished concrete for new construction materials may play a significant role in sustainable development. Producing recycled concrete aggregates (RCA) from waste concrete is one approach for such an initiative. However, using RCA may pose challenges, such as reduced density, lower elastic modulus and strength, and increased water absorption. Recently, the carbonation of RCA has emerged as a method to address those concerns. This study explores the carbon sequestration capacity of RCA through carbonation, examining various parametric conditions, including initial CO 2 pressure, relative humidity, temperature, and pre-treatment approach. Both lab-scale and large-scale carbonation tests were conducted. Additionally, a cost analysis and CO 2 footprint assessment were performed. The findings showed that applying higher initial CO 2 pressures (e.g., 40–60 psi) and optimal relative humidity (~55 %) could significantly enhance the carbonation efficiency of RCA. Elevating temperature also led to accelerated CO 2 consumption, being more effective on the lab scale. The economic analysis presented potential cost benefits when substituting natural aggregates with CO 2 -treated RCA. All in all, these results suggest that the carbonation of RCA may provide significant environmental benefits through carbon sequestration, promoting sustainable construction practices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nature of S-States in the Oxygen-Evolving Complex Resolved by High-Energy Resolution Fluorescence Detected X-ray Absorption Spectroscopy

Photosystem II, the water splitting enzyme of photosynthesis, utilizes the energy of sunlight to drive the four-electron oxidation of water to dioxygen at the oxygen-evolving complex (OEC). The OEC harbors a Mn 4 CaO 5 cluster that cycles through five oxidation states S i (i = 0–4). The S 3 state is the last metastable state before the O 2 evolution. Its electronic structure and nature of the S 2 → S 3 transition are key topics of persisting controversy. Most spectroscopic studies suggest that the S 3 state consists of four Mn(IV) ions, compared to the Mn(III)Mn(IV) 3 of the S 2 state. However, recent crystallographic data have received conflicting interpretations, suggesting either metal- or ligand-based oxidation, the latter leading to an oxyl radical or a peroxo moiety in the S 3 state. Herein, we utilize high-energy resolution fluorescence detected (HERFD) X-ray absorption spectroscopy to obtain a highly resolved description of the Mn K pre-edge region for all S-states, paying special attention to use chemically unperturbed S 3 state samples. In combination with quantum chemical calculations, we achieve assignment of specific spectroscopic features to geometric and electronic structures for all S-states. These data are used to confidently discriminate between the various suggestions concerning the electronic structure and the nature of oxidation events in all observable catalytic intermediates of the OEC. Our results do not support the presence of either peroxo or oxyl in the active configuration of the S 3 state. This establishes Mn-centered storage of oxidative equivalents in all observable catalytic transitions and constrains the onset of the O–O bond formation until after the final light-driven oxidation event.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Comparability of Liquid Chromatography Tandem Mass Spectrometry Analysis of Dissolved Organic Matter across Laboratories

Non-targeted liquid chromatography tandem highresolution mass spectrometry (LC−MS/MS) is increasingly applied for the structure-resolved chemical analysis of dissolved organic matter (DOM). With new developments in MS instrumentation and analysis software, the approach has gained substantial momentum over the past decade. However, achieving high-quality analytical data that is reproducible and comparable across laboratories can be a bottleneck in non-targeted metabolomics and organic matter chemical analysis, especially for data reuse in repository-scale analyses. Understanding the capabilities as well as challenges of comparing LC−MS/MS data from different laboratories is necessary for inferring global trends from public data sets. To illuminate instrumentation factors that drive differences and variability, we used a standardized data analysis pipeline, including classical (CMN) and featurebased molecular networking (FBMN), to analyze data from a ring trial by 24 laboratories on identical sample sets of algal and DOM extracts that were mixed in predefined concentrations and spiked with standards. Our results showed that data sets from similar mass spectrometer types with unified instrument parameters were qualitatively comparable, resolving the same general trends and shared mass spectral features. Interlaboratory comparability was best for high-intensity features, while low-intensity features showed greater detection variability. Our analysis also highlights challenges when comparing data from instruments with different acquisition rates or operating with less standardized methods. Lastly, we provide recommendations for data integration, public data sharing, standardization, and best practices for standardized LC−MS/MS data acquisition, which will be critical for long-term time series and intercomparability of DOM chemical analyses.

DOM↗
DOE OSTI2020

Middlesex South FUSRAP Site: Collaboration Towards Beneficial Reuse - 20338

The US Department of Energy (DOE) Office of Legacy Management (LM) manages DoE's post-closure responsibilities and ensures the future protection of human health and the environment with respect to sites that have no continuing DOE mission after undergoing remediation. LM's beneficial reuse program promotes the LM strategic goal to sustainably manage and optimize use of public lands. The beneficial reuse program aims to repurpose former contaminated sites to restore the environment, protect the public health, revitalize communities, and spur economic growth. Benefits from the reuse of a site may increase the local tax base, facilitate job growth, utilize existing infrastructure, and enhance or protect natural resources. Beneficial reuse also promotes protectiveness by ensuring activities are compatible with long-term maintenance and protection of public health and the environment, as well as by retaining good stewardship of natural resources. LM actively participates in promoting the economic development vision of the surrounding communities by collaborating with local communities to promote regional or municipal initiatives. The Borough of Middlesex, New Jersey, has prepared the Lincoln Boulevard Redevelopment Plan, which will reinvent a once-viable downtown and enhance the quality of life for the community. The Middlesex South, New Jersey, Formerly Utilized Sites Remedial Action Program (FUSRAP) site lies within the boundaries of this redevelopment area. In support of this development plan, the Borough is interested in acquiring the site for its Department of Public Works and to increase street access in the future commercial district to be built near adjacent properties. The opportunity to put the FUSRAP site into productive use aligns with LM's mission and strategic goals. In support of beneficial reuse activities, DOE can dispose of excess real property using several mechanisms. The two disposal options applicable to the Middlesex south site include (1) utilizing the US General Services Administration (GSA) or (2) using the Title 10 Code of Federal Regulations Section 770, 'Transfer of Real Property at Defense Nuclear Facilities for Economic Development' (known as a '770 transfer') process. Using the 770 transfer requires economic development as the primary driver, and a specific redevelopment proposal must be submitted. If there is no interest in specific economic development, the GSA option becomes the default mechanism for disposal of the property. In the case of the Middlesex south site, the 770 transfer process is being utilized and the Borough has submitted its economic development proposal to LM. Although LM is encouraged by the opportunity to put the site into productive use, the Middlesex south site is currently on the US Environmental Protection Agency (EPA) National Priorities List and remediation is being performed by the US Army Corp of Engineers (USACE) under the Comprehensive Environmental Response, Compensation, and Liability Act (CERCLA). Consequently, any property transfer must meet the requirements under CERCLA Section 120(h), 'Property Transferred by Federal Agencies.' As the groundwater remedy will not be in place for several years, approval would be required from the US EPA administrator and the governor of the state of New Jersey to perform an early transfer of the site (before all response actions have been completed). The time frame for these approvals to occur under the normal process conflicts with the proposed redevelopment schedule; therefore, various options for expedited sale, transfer, or lease of portions of the site to the Borough were evaluated. The subsequent decision on a mutually beneficial path forward was the result of a collaborative effort between LM, USACE, the Borough and its redevelopment team, EPA, and the New Jersey Department of Environmental Protection. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗