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DOE OSTI2023

Results for the Fourth Quarter Calendar Year 2022 Salt Solution Sample for Performance Assessment Analyses

In this Technical Report, the chemical and radionuclide contaminant results from the fourth quarter calendar year 2022 salt solution sample for Performance Assessment (PA) analyses are presented in tabulated form. The information from this characterization will be used by Savannah River Mission Completion (SRMC) for the transfer of aqueous waste to Tank 50 and the Saltstone Production Facility (SPF), where the waste will be treated and disposed in the Saltstone Disposal Facility. This Technical Report compares results, where applicable, to SPF Waste Acceptance Criteria (WAC) LIMITS and TARGETS that were established at the time the salt solution sample was obtained. The chemical and radionuclide contaminant results from the characterization of the fourth quarter calendar year 2022 sampling of salt solution sent to Z area were requested by SRMC personnel via a Technical Task Request (TTR). Details of the testing are presented in the Savannah River National Laboratory (SRNL) Task Technical and Quality Assurance Plan (TTQAP). This Technical Report is the TTR deliverable relating Salt Solution Analysis from the SRMC request.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

Model-based, in-situ, non-destructive qualification and certification of parts made by autonomous additive manufacturing

To address the significant productivity challenges associated with the qualification and certification (Q&C) tasks of additively manufactured (AM) parts, which have traditionally relied on rigorous post‐build inspection and testing, we propose an integrated framework that combines model‐based qualification and certification (MBQ&C) with autonomous additive manufacturing (AAM). MBQ&C employs high‐fidelity predictive models, developed within the Integrated Computational Materials Engineering (ICME) paradigm, to simulate process–structure–property–performance relationships for assessing a part’s fitness for use. Since predictive models are commonly machine learning (ML)-based or reduced-order surrogates of validated physics models, they run efficiently, enabling timely inference. In parallel, the self-driving AAM utilises ML-based adaptive, closed‐loop control strategies to avoid, mitigate, or repair defects and anomalies during fabrication, thereby increasing the likelihood of producing acceptable parts. A key feature of the combined AAM-MBQ&C framework is that predictive models explicitly incorporate defects or anomalies that persist after the build, using instance-specific data captured via in-situ sensing. This customisation enables a build‐specific assessment of fitness for use, rather than relying on nominal or generic parameters. Such individualised evaluation provides a robust basis for Q&C-related acceptance decisions relating to each build. Additionally, the rapid solution capabilities of ML or reduced-order models enable the determination of a part’s suitability for service shortly after build completion. As the framework matures, it has the potential to substantially reduce reliance on conventional point‐design approaches—such as time‐consuming post‐build computed tomography scanning and costly destructive testing. Thus, the AAM-MBQ&C framework represents a transformative, scalable strategy for quality assurance of AM components, as parts produced within a stable, validated, and certified envelope can be certified with reduced testing. Key benefits include: (1) significant gains in Q&C productivity through efficient, model-centric assessment; (2) performance-based classification of defects into critical and non-critical categories; (3) the ability to predict potential deviations in the performance of parts affected by real-time, adaptive process control interventions relative to those produced under a certified process, and (4) the enabling of virtual Q&C for service environments that are difficult, hazardous, or impractical to access or reproduce experimentally. Collectively, these capabilities strengthen the business case for AM, particularly for high‐consequence and mission‐critical applications. Finally, although this work focuses on powder-based AM, the proposed techniques could be extended to AM processes employing alternative feedstock forms.

Gunasegaram, Dayalan↗

DOE OSTI2024

2023 Operational Assessment Report: Argonne Leadership Computing Facility

In 2004, the U.S. Department of Energy’s (DOE’s) Advanced Scientific Computing Research (ASCR) program established the Leadership Computing Facility (LCF) with a mission to provide the world’s most advanced computational resources to the open science community. The LCF is a huge investment in the nation’s scientific and technological future, inspired by a growing demand for large-scale computing and its impact on science and engineering. The LCF operates two world-class centers in support of open science at Argonne National Laboratory (Argonne) and at Oak Ridge National Laboratory (Oak Ridge) and deploys diverse machines that are among the most powerful systems in the world today. The LCF ranks among the top U.S. scientific facilities delivering impactful science. The work performed at these centers informs policy decisions and advances innovations in far-reaching areas such as energy assurance, ecological sustainability, and global security. The leadership-class systems at Argonne and Oak Ridge operate around the clock every day of the year. The high level of services these centers provide and the exceptional science they produce justify their existence to the DOE Office of Science and the U.S. Congress

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Accelerated Beta Radiation Aging of Interlayer Titanium Nitride in Gallium Nitride Contacts

Research conducted under the Laboratory Directed Research and Development Program at Pacific Northwest National Laboratory, a multiprogram national laboratory operated by Battelle for the U.S. Department of Energy. An NNSS author co-authored this paper, and portions of this work were supported by the Mission Support and Test Services, LLC, under Contract No. DE-NA0003624 with the U.S. Department of Energy, National Nuclear Security Administration, NA-10 USDOE NA Office of Defense Programs (NA-10). PNNL-SA-163618 Currently, there is no good way to determine the influence of radiation on the aging of betavoltaic electrical contacts. This work tested a method to accelerate the aging of the contacts inside a betavoltaic by enhancing energy deposition within the interfacial region of interest. An electrical contact of gold-titanium on gallium nitride was aged by exposure to tritium betas and electrons in a beamline. The interface stoichiometry was compared to the electrical performance of the contact. The method to age the betavoltaic component could help predict the lifetime performance of the internal electrical contacts and provide assurance of deployment reliability.

36 MATERIALS SCIENCE↗

DOE OSTI2025

From Stewardship to Transformation: Toward a Nuclear Enterprise for the 21st Century

The erosion of the global security environment over the last two decades has been rapid and dramatic. It appears also to be accelerating. There are deep and widening concerns in the United States and among its allies and partners that deterrence too has eroded at both the conventional and nuclear levels. The Strategic Posture Commission captured the essence of the problem in its October 2023 report—the United States seeks to meet the challenges of complex multipolar nuclear rivalry in the 21 st century with a slimmed down version of a nuclear deterrent designed in the middle of the 20 th century. With great urgency, the Commission recommended that something more and/or different is needed than simply the replacement of legacy systems with modern variants. But the U.S. nuclear security enterprise was reshaped after the Cold War to support the stockpile stewardship mission—not renewed designed, engineering, and production at scale. It has long fallen short of the agility, flexibility, and adaptiveness periodically asked of it by national leaders. In recent years, however, the message of urgency has been clearly received in the enterprise. Its culture has begun to shift. It has also been received by those in Washington D.C. responsible for funding and guiding the enterprise. The result is an enterprise in transition. Stockpile stewardship has given way to stockpile transformation. Risk aversion is giving way to risk management. Innovation and adaptation have been embraced. Experience to date has yielded some important lessons about what works and what doesn’t in terms of accelerating and delivering the needed innovation and adaptation. It has revealed the enduring character of some challenges. But it has also revealed that a much more agile and effective enterprise is within the national reach—something that will pay important dividends for deterrence, assurance, strategic stability, and peace.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2026

Virtual Inspection of Advanced Manufacturing via Process-Scale Digital Twins (Abbreviated Report)

Inspection and certification comprise the most significant bottlenecks in advanced manufacturing for NNSA applications, often requiring far more time and resources than the fabrication of the parts themselves. Traditional methods, such as manual review and X-ray computed tomography, are not only slow and costly, but also struggle to provide a clear connection between manufacturing instructions and the final performance of critical components. This gap limits both the agility and assurance needed to support the modernization and safety of the United States nuclear stockpile. In response, our Strategic Initiative established a digital twin framework that integrates realtime process monitoring, automated data analysis, and immersive virtual reality collaboration into a unified inspection pipeline. By leveraging data from sensors, machine instructions, and imaging, we created high-fidelity virtual models of manufactured parts that could be rapidly analyzed and certified. This approach was first demonstrated with Direct Ink Write, and then extended to other manufacturing settings, including conventional (or “subtractive”) manufacturing and to predict the end of life performance of parts per the aging and lifetimes programs. The result is a transformational capability: inspection times have been reduced by a factor of 120,000 without loss of accuracy and while simultaneously improving traceability and confidence in part quality. This framework not only streamlines certification for critical applications, but also positions the national security enterprise to respond more flexibly to emerging challenges, supporting agile manufacturing and digital engineering practices across a broad range of mission-relevant domains.

42 ENGINEERING↗

DOE OSTI2025

Cluster Dynamics Modeling Needs for the Advanced Materials and Manufacturing Technologies Program

This milestone report aims to identify and assess the cluster dynamics (CD) modeling requirements within the Department of Energy's Office of Nuclear Energy (DOE-NE) Advanced Materials and Manufacturing Technologies (AMMT) program and to communicate these needs to the DOE-NE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. The goal is to ensure NEAMS is well-informed about the CD modeling requirements to support AMMT's mission of accelerating the development, qualification, demonstration, and deployment of advanced structural materials and manufacturing for nuclear energy applications. CD modeling is an essential tool for predicting the degradation of structural materials under irradiation, which is a key component of AMMT's accelerated qualification process. The AMMT program focuses on both additively manufactured and wrought structural alloys, such as laser powder-bed fusion 316H austenitic stainless steel, alloy 709, Haynes 244, and alloy 617. These materials require a generalized CD modeling framework to facilitate rapid model development and computational simulation. A flexible, generalized CD software, similar to the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework, would enable modeling of various cluster types, including defect clusters, defect-solute clusters, and multicomponent clusters, incorporating thermodynamics and kinetics parameters. Radiation effects, microstructural feature evolution, and multi-dimensional modeling are critical considerations for the CD model. The usability of the CD code should allow for easy modification and coupling with MOOSE-based simulations. Additionally, the software should adhere to Nuclear Quality Assurance-1 standards, include a testing suite for verification and validation, and be version-controlled within a national laboratory-managed Git repository. Benchmark problems are needed to assess code predictions and performance.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

System Studies for Global Nuclear Assurance and Security (GNAS): 3S Risk Analysis for Portable Nuclear Reactors (Volume II) -- Conclusions and Implications

Growing interest in compact, easily transportable sources of baseload electricity has manifested in the proposal and early deployment of portable nuclear reactors (PNRs). PNRs are sought because they are scalable, efficient, and cost-effective for meeting energy demands in unique, remote, or contested areas. For example, Russia's KLT-40S Akademik Lomonosov is a floating nuclear power plant (FNPP) that successfully reached the Arctic coastal city of Pevek. It began providing power to the local grid in December 2019. While providing such key advantages as having a highly flexible power generation mechanism, FNPPs appear to directly challenge international norms and conventions for nuclear safety, safeguards, and security. FNPPs are neither a purely fixed nuclear fuel cycle activity nor a purely transportation-based nuclear fuel cycle activity. In response, Sandia's Mitigating International Nuclear Enogy Risks (MINER) research perspective frames this discussion in terms of risk complexity and the interdependencies between safety, safeguards, and security in FNPPs, and PNRs more generally. This systems study is a technically rigorous analysis of the safety, safeguards, and security risks of FNPP technologies. This research's aims are three-fold. The first aim is to provide analytical evidence to support safety, safeguards, and security claims related to PNRs and FNPPs (Study Report Volume I). Second, this study aims to introduce a systems- theoretic approach for exploring interdependencies between the technical evaluations (Study Report Volume II). The third aim is to show Sandia's ability for prompt, rigorous, and technical analysis to support emerging complex MINER mission objectives.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2022

Preliminary Thermal-Hydraulic Analysis of the UTA–2 Subcritical Linear Accelerator–Driven System

The National Nuclear Security Administration’s mission includes establishing a reliable supply of 99 Mo without highly enriched uranium. Oak Ridge National Laboratory (ORNL) supports this objective through collaborative research and development with industrial partners. Niowave Inc., a current partner, is currently designing a subcritical linear accelerator-driven system (ADS) and preparing for the US Nuclear Regulatory Commission’s licensing process. Niowave’s system has the potential to efficiently supply medical radioisotopes. The technology includes a superconducting electron accelerator and a pile of both natural and low-enriched uranium (LEU) targets. The process fissions uranium and many valuable isotopes can then be extracted from the targets. Niowave is currently iterating through conceptual and detailed design processes for several system sizes. This report discusses UTA–2, which is at the demonstration stage. UTA–2 will validate numerical modeling results with experimental measurements before progressing to the detailed design of UTA–3, the commercial-sized ADS. The thermal-hydraulic behavior of the UTA–2 core design was numerically investigated using STAR-CCM+, as described in this report. STAR-CCM+, a state-of-the-art computational fluid dynamics (CFD) software that was commercially developed by Siemens, has an extensive user base and a set of validation studies. It is also compliant with the American Society of Mechanical Engineers’ Nuclear Quality Assurance 1 standard. Three cases are investigated in this report. Case 1 quantified the temperature field within the UTA–2 assembly and water tank using only conduction as the method of thermal energy transport. This simplified approach was overly conservative and yielded wetted cladding temperatures above the coolant saturation temperature. In this case, the maximum temperature of the wetted cladding surface of the highest power rod exceeded the saturation temperature of water by 63.8°C. Because of the overly conservative approach taken in Case 1 and its negative subcooled margin, buoyancy-driven natural circulation flow physics were implemented in Case 2. Adding coolant motion significantly distributed the thermal energy of the system through convective heat transfer. This relatively small amount of convective heat transfer significantly reduced system temperatures and increased the subcooled margin from –63.8 to 61.3°C. This margin confirmed that no boiling was expected during normal operation of UTA–2 at 230 W. Case 3 had no additional physics models but considered an overpower event during which the power of each LEU and natural uranium rod was at its respective peak values. This resulted in a study with the total assembly power equal to 176% of the nominal power of 230 W considered in Cases 1 and 2. The resulting natural circulation flows were slightly enhanced. The subcooled margin decreased slightly to 46.3°C, which is still a significant margin to local boiling of the water within the tank. This margin confirmed that no boiling was expected during an abnormal operation of UTA–2 at 406 W.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2021

New Capability at ORNL: High Precision Uranium Titration

Destructive analytical measurements establish a nuclear facility’s nuclear material inventory and inventory differences for Nuclear Material Accountancy and Control. A nuclear laboratory’s ability to perform accurate high-precision analytical measurements is key for tracking large inventories within a facility’s material balance areas and during production to track material movement through dynamic processes. For uranium, these measurements are made by using several established high-precision measurement protocols. These include isotope dilution mass spectrometry, gravimetry, and potentiometric titrations. Whatever measurement technique a nuclear lab chooses to use, reference materials (RMs) with certified attributes and accompanying uncertainties are used to calibrate measurement systems, and are the cornerstone for accurate results. In addition to calibration, RMs provide for metrological traceability, are used for method development and validation, and thus provide critical evaluations of the appropriateness and performance of analytical processes used. Evaluations may include validation that a method is fit-for-purpose, quantification of systematic and random biases, and the evaluation of long-term and short-term performance metrics. High-precision measurement techniques require that measured attributes be certified to a high degree of precision in the RMs used—ultimately, to a higher degree than that of the measurement technique itself. The US authority on the production of special nuclear material Certified Reference Materials is the NBL Program Office (NBLPO), formally known as New Brunswick Laboratory (NBL). The NBLPO is responsible for the sales and distribution of existing NBL certified reference materials (CRMs) and for the production of the next generation of nuclear RMs. To accomplish its mission, NBLPO is establishing key base capabilities within the DOE laboratory complex that formerly existed at the NBL laboratory. The Nuclear Analytical Chemistry (NAC) section within the Chemical Sciences Division (CSD) at Oak Ridge National Laboratory (ORNL) is currently working with NBLPO to set up laboratory and measurement capabilities to provide measurements and capabilities for production and/or recertification of existing and future CRMs for uranium assay. The NBL-developed high-precision titration (HPT) method is a critically-evaluated, extremely precise and accurate primary method utilized for the determination of uranium content in a variety of uranium materials. The HPT method, combined with detailed balance weighing protocols, provides for an analytical methodology that is unsurpassed in precision and one in which all sources of error have been evaluated, a requirement of CRM certification. HPT capability within the United States was lost with the closure of the labs at NBL. The NAC has been collaborating with NBLPO to stand up and demonstrate the capability to perform uranium assay via HPT at ORNL. HPT can produce results with an expanded uncertainty of approximately 0.01% for pure uranium compounds, with typical precisions of <0.006%. The major tasks required to stand up the method at ORNL were the refurbishment of a dedicated lab and equipment setup, procedure development, analyst training, establishing method-specific quality assurance, and qualification of an analyst to perform the method. This report summarizes these tasks, outlines the documents drafted, and gives the outcome of the qualification titrations.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2021

Atmospheric Carbon and Transport – America (ACT-America) Data Sets: Description, Management, and Delivery

The ACT-America project is a NASA Earth Venture Suborbital-2 mission designed to study the transport and fluxes of greenhouse gases. The open and freely available ACT-America data sets provide airborne in situ measurements of atmospheric carbon dioxide, methane, trace gases, aerosols, clouds, and meteorological properties, airborne remote sensing measurements of aerosol backscatter, atmospheric boundary layer height and columnar content of atmospheric carbon dioxide, tower-based measurements, and modeled atmospheric mole fractions and regional carbon fluxes of greenhouse gases over the Central and Eastern United States. In this study, we conducted 121 research flights during five campaigns in four seasons during 2016–2019 over three regions of the US (Mid-Atlantic, Midwest and South) using two NASA research aircraft (B-200 and C-130). We performed three flight patterns (fair weather, frontal crossings, and OCO-2 underflights) and collected more than 1,140 h of airborne measurements via level-leg flights in the atmospheric boundary layer, lower, and upper free troposphere and vertical profiles spanning these altitudes. We also merged various airborne in situ measurements onto a common standard sampling interval, which brings coherence to the data, creates geolocated data products, and makes it much easier for the users to perform holistic analysis of the ACT-America data products. Here, we report on detailed information of data sets collected, the workflow for data sets including storage and processing of the quality controlled and quality assured harmonized observations, and their archival and formatting for users. Finally, we provide some important information on the dissemination of data products including metadata and highlights of applications of ACT-America data sets.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

Hydrogen Detection Strategies to Support H2@SCALE - The NREL Sensor Laboratory

Hydrogen represents a major pathway to decarbonize and stabilize the national and international energy industry and select manufacturing markets. To facilitate the development of hydrogen markets, the US Department of Energy initiated H2@Scale to bring together stakeholders to advance affordable hydrogen production, transport, storage, and utilization to increase revenue opportunities in multiple energy sectors. One major impediment to hydrogen implementation is cost. To expedite the use of hydrogen in energy and other markets, the United States announced in 2021 the Hydrogen Shot, which seeks to reduce the cost of clean hydrogen by 80% to $1 per 1 kilogram in 1 decade ("1 1 1"). As the cost of hydrogen drops, new applications will emerge that will require unique configurations of existing equipment and infrastructure, and eventually lead to advances in the generation and utilization of hydrogen. As the hydrogen economy expands, sensors and detection methods will need to adapt to changing infrastructure demands to address the primary targets of health & safety, emissions monitoring, and process control. The NREL Sensor Laboratory is playing a pivotal role in advancing the use of hydrogen sensors and detection methodologies in each of these categories to support DOE's mission for safe and efficient utilization in emerging markets. Health & safety monitors are required to ensure that operators and facilities can react to unintended hydrogen releases, either as GH2, LH2, or as a constituent of blends (e.g., natural gas or ammonia). Current detection methodologies focus on safety applications to detect near its lower flammable limit (4 vol %), and typically include point sensors in applications such as fixed or mobile detectors (e.g., personal gas monitors). Methodologies amenable for area detection include acoustic, emerging optical imaging methods, and flame detectors. Comparable detection strategies can be utilized for emissions monitoring and quantization, however few methods can simultaneously cover both low (emissions) and high (health & safety) levels. Deployment of emission level detectors will be required to 1) reduce product loss through small but potentially significant leaks from an environmental or cost perspective, 2) reduce downtime of high demand systems by early identification of eminent system failures (leaks through pump or compressor seals indicative of impending failure), and 3) address potential emission monitoring requirements that may be set by regulating bodies. The first two points should be adopted by industry to reduce the cost-of-goods-sold. The third main category for hydrogen detection relates to process control and may be advantageous for many existing applications. Two main applications are emerging. For example, the purity requirements for hydrogen that is dispensed from refueling systems for hydrogen fuel cell electric vehicles (FCEV) is rigorously regulated by the Standard SAE J2719, which prescribes maximum allowable levels of multiple impurities in the hydrogen fuel and must be verified by a regulatory body. Hydrogen contaminant detectors (HCD) integrated to the fueling station can assure this compliance. HCDs must be able operate in 100% H2 backgrounds and be able to distinguish between multiple contaminants at low ppm to low ppb levels. Secondly, as a strategy to decarbonize the natural gas grid, there are proposals to blend hydrogen with natural gas. This blending will affect transport applications (pipeline infrastructure), stationary combustion systems (turbines), and consumer and commercial appliances. In the short-term, hydrogen levels up to 20% are proposed. Variations in the hydrogen level can have dramatic impact on the combustion process and on the potential response of safety sensors. These mixtures may be regulated so that the concentration at a delivery point must be monitored with high precision. However, routine maintenance may introduce background gases such as ambient air (with water) or maintenance gases (introduced with welding processes or adhesive outgassing.) Therefore, the detection methodology must be robust enough to recover or respond to various contaminants. Several reviews can be found in literature addressing sensing and detection technologies, including their limitations and applications. However, for most applications, limitations can be alleviated by combining various detection techniques either through system integration or implementation of machine learning methods (artificial intelligence). In this presentation, we will discuss several applications, highlight their current approach for hydrogen detection, and suggest detection strategies to supplement their limitations.

ENERGY STORAGE,HYDROGEN↗

DOE OSTI2021

Cross Validation of the Network of Ground-Based Radar with GPM during the Remote Sensing of Electrification, Lightning, And Mesoscale/Microscale Processes with Adaptive Ground Observations (RELAMPAGO) Field Campaign

The cross-validation of radars in a network is important in making consistent retrievals across the domain and assuring the product quality. During the RELAMPAGO field campaign, two C-band radars, namely the Colorado State University C-band Hydrological Instrument for Volumetric Observations ( CSU-CHIVO) and the C-band Scanning ARM Precipitation Radar (CSAPR-2), were deployed near the Sierras de Cordoba in Argentina, a region known for having some of the most intense severe weather in the world. In addition to these two radars, the operational radar of the Cordoba City, the Radar Meteorologico Argentino 1 (RMA-1), adds another instrument to the RELAMPAGO network. This study presents an intercomparison between the RELAMPAGO C-band radars using the GPM spaceborne radar as a common reference ..A method to bring ground-based radars into better agreement is also proposed. Moreover, the attenuation correction for the C-band radar is studied in the context of intercomparing two radars. The attenuation coefficients are computed for the RELAMPAGO domain using the local disdrometers deployed. during the campaign. After the attenuation correction, CSU-CHIVO, CSAPR-2, and RMA-1 compare well with GPM-DPR with a high correlation and bias less than 1 dB.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Characterization of Tank 9H Annulus Sample in Support of Residual Material Inventory Determinations

The Savannah River National Laboratory (SRNL) was requested by Savannah River Mission Completion (SRMC) to provide sample preparation and characterization of the Tank 9H annulus sample in support of Residual Material Inventory Determinations. One Tank 9H sample in three vials [HTF-9-25-13, HTF-9-25-14 and HTF-9-25-15], with each vial containing approximately 200 mL of the Tank 9H annulus salt solution, were delivered to the SRNL Shielded Cells for sample preparation and characterizations in February 2025. The density of the “as-received” solution contained in each of the three Tank 9H annulus sample vials were determined followed by a solid-liquid separation on each one using 0.45-micron Nalgene® nylon filter membranes. The resulting filtrates were combined to form the Tank 9H annulus sample with a total volume of about 600 mL. The combined wet solid fractions, about a total of 4.8 grams of salt material, remaining on the filter membranes were air-dried in the Shielded Cells for 72 hours. The total weight of the air-dried solids was 2.1 grams. These air-dried solids were washed with deionized water (DI water) at a phase ratio of 60 mL DI water/gram of solids to recover insoluble solids, if any. No visible or measurable quantity of insoluble solids were recovered after DI water washing of the air-dried solids because the air-dried solids completely dissolved in the DI water. The solid fraction-wash water was not combined with the 600 mL of the filtrate solution, and the resulting solution was not screened or analyzed for radionuclides. Aliquot sample volumes of the undiluted Tank 9H annulus sample were sent to the SRNL analytical services groups for radionuclides, elementals, anions and total mercury analysis by various methods including radiochemical separations/counting methods, inductively coupled plasma-atomic emission spectroscopy (ICP-AES), and Inductively Coupled Plasma Mass Spectroscopy (ICP-MS) and special preparations. All sample analyses were performed in triplicate. This report presents the analytical characterization results for the Tank 9H annulus sample. The results are also reported where analytical methods yielded additional analytes, other than those requested by SRMC. In the characterization of the Tank 9H annulus sample, the detection limits for all the analytes, as specified in the Technical Task Request (TTR) and Task Technical and Quality Assurance Plan (TTQAP), were met.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Evaluation of New Additions to OLI Software in Predicting Mercuric and Mercurous Species in Liquid Waste Operations

Speciation of mercury during the pretreatment steps of tank waste processing is critical to successful mercury removal prior to vitrification during Liquid Waste Operations (LWO) at SRS. OLI software has been used to predict mercury speciation and activity throughout LWO. The OLI software operates based on a thermodynamic framework called the Mixed Solvent Electrolyte (MSE) framework. The MSE framework allows prediction in theoretically infinitely dilute to concentrated mixtures (e.g., purely solute solutions). Before modification to the MSE framework databanks, certain critical mercury species were missing in the MSE databank, and some thermodynamic data needed to be updated for the OLI software to accurately predict mercury chemical species in SRS waste tanks. To better reflect streams across LWO, new mercury species were integrated into the MSE database. To evaluate the changes to the OLI MSE framework per the Technical Task Request (TTR) and the Task Technical and Quality Assurance Plan (TTQAP), waste stream compositions from Tanks 38, 43, and Tank 50 decontaminated salt solution (DSS) were used as model inputs. Models were developed and executed using both the old and new databases. Compositional analyses from caustic Tank 50 DSS and caustic Tanks 38 and 43 were used as the input streams. These streams represent the most comprehensive chemical data sets where both mercury and tank constituents were measured together. Results for Tank 50 DSS predict HgO as the predominant species in both databases. Both methyl and dimethyl Hg species are present when the new database is ‘on’ and are not predicted with the new database turned ‘off’. The new database predicts a greater amount of HgO and a greater fraction of it in the solid phase. Pourbaix diagrams (potential vs. pH) generated for each Tank 50 DSS were identical regardless of which database was used. Elemental Hg and HgO were predicted in the water stable region under basic conditions. Tanks 38 and 43 follow similar trends as the Tank 50 DSS models. Unlike Tanks 38 and 50 DSS, the Tank 43 Pourbaix plot shows a region of stability for an aqueous HgOHCO3 - species between approximately pH 7-11. In all streams, when MeHg+ is included in the inputs, the new database predicts aqueous MeHgOH as the dominant species. If elemental or dimethyl mercury is in the waste stream, the new database model predicts they are unchanged and remain in those states and quantities. Additionally, the total mercury values are reported for both the measured input data and the OLI output data for all considered tanks. The summary indicates that the percentage error between the measured and calculated values is less than 1% in all cases The reconciliations and generation of the Pourbaix diagrams for Tank 50 DSS took approximately ten times longer with the new database ‘on’. In addition, over the course of that time, models with the new database ‘on’ were more likely to crash or display an error. Some modest performance improvements were noted when modeling with an i7 processor versus an i5. An example error is found in Appendix A. Furthermore, Appendix B provides V&V for two chemical systems analyzed with the OLI software, results were satisfactory. It is recommended to utilize the new databases (i.e., HCO.ddb and SR-Hg.ddb) in future Savannah River Mission Completion applications of OLI to represent pseudo steady-state. Furthermore, the integration and utilization of the new databases (i.e., HCO.ddb and SR-Hg.ddb) in modeling applications (e.g., Aspen) is also recommended.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗