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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Corrosion rates measured under potentiostatic conditions to represent performance of a cermet nuclear waste form

Electrochemical tests were conducted to assess the corrosion performance of a developmental multiphase cermet nuclear waste form in different conditions. Corrosion currents were monitored as the surface equilibrated in an acidic brine solution during potentiostatic tests at different imposed potentials. Electrochemical impedance spectroscopy was used to quantify differences in the electrical properties of surfaces stabilised at different potentials. The passivating oxides that will stabilise the surface under disposal conditions are formed and maintained during testing. The measured corrosion currents were two orders of magnitude lower for passivated surfaces than for polished surfaces over a wide range of redox conditions. The electrochemical results were correlated with microscopic analyses of the corroded surfaces and physical models of the surface passivation and degradation processes are proposed. The measured corrosion rates are suitable for the long-term performance modeling of cermet nuclear waste forms.

Gattu, V. K.↗
DOE OSTI2026

Criteria for Retention of 3013 S1 Containers Based on Relative Risk and Expert Judgment

An evaluation was performed to assess the suitability of thirty-three 3013 containers proposed for retention. These containers have moisture levels greater than 0.08 wt.% – the S1 population. The remainder of the S1 population stored at SRS will be down blended and disposed of by the end of 2028. Based on field surveillance and shelf-life data available to date as well as informed technical judgment, no container is currently expected to fail in its 50-year storage period. However, corrosion risk varies across the S1 population. Relative risks were evaluated using predicted Consensus Scores and their 95% Upper Prediction Limits (UPLs). The predicted values are based on a statistical model of Consensus Score as a function of moisture, chloride, and whether the packaged material was electrorefining scrap packaged at Hanford. Consensus Score has been shown to be a useful indicator of corrosion potential, and the UPL captures uncertainty in the model predictions, providing a conservative indicator of corrosion potential. Using UPLs to determine relative risks, together with expert review, three containers were identified as not suitable for retention, and the remainder were determined to be suitable.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

MSR Salt Spill Accident Testing Using Eutectic NaCl-UCl 3

Assessing the potential consequences of identified accident scenarios is an essential part of the licensing process for a new nuclear reactor and is achieved by using accident progression models. A likely accident scenario that will be evaluated by developers of molten salt reactors (MSRs) is a spill of radionuclide-bearing fuel salt onto the reactor containment floor (i.e., a salt spill accident). Models to determine the consequences of a molten salt spill accident need to be parameterized and validated using experimental data, but little experimental effort has been dedicated to fill these data gaps to date. Specifically, data is needed to enable model development for individual processes (e.g., spreading, heat transfer, corrosion, radionuclide vaporization, and aerosol generation) that quantifies the sensitivities towards the initial conditions of the spill, the ambient environment, and the features of the containment. In addition, integrated experiments that simulate salt spill accidents will need to be conducted to provide insight into coupled processes and data for model validation, but these experiments will require the use of proven methods to quantify the processes under evaluation.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2026

Prototype Modeling for a Light-Trapping Planar-Cavity Enclosed Particle Solar Receiver

Concentrating solar thermal (CST) systems present a promising avenue for affordable and reliable energy production. Solar receivers are key components that determine the efficiency and longevity of these systems. Particle-based solar receivers have emerged as a compelling alternative to traditional technologies, offering several advantages that address limitations in current CST systems. This is especially true as next-generation CST technologies target applications including electricity generation, thermochemical processes, and industrial process heat, many of which necessitate higher operating temperatures than current commercial molten salt systems. Molten-salt thermal energy storage (TES) systems, commonly used in CSP, face challenges related to freezing and corrosion. Particle-based TES systems, in contrast, do not experience these issues, as particles are stable at high temperatures, exceeding 1000 degrees Celsius. This capability allows for a wider range of applications, including those requiring higher temperatures for industrial processes and efficient electricity generation. A novel innovation in particle-based solar receiver technology is the light-trapping planar cavity receiver (LTPCR) configuration developed by NREL. The LTPCR design consists of small cavity-like structures using opaque planar surfaces, enabling efficient capture and absorption of solar energy. A high incident flux concentration at the cavity aperture is absorbed on the receiver walls, and subsequently transferred to particles on the inside of cavities. The particles flow through the system, forming a fluidized bed inside of the receiver panels, effectively capturing the absorbed solar heat. Air is used as a fluidizing medium in this process to enhance particle heat transfer and mixing. The effectiveness of this design lies in its ability to manage solar flux conditions and ensure high solar-to-thermal receiver efficiency. A 100-kW prototype is currently being tested at the King Saud University in Saudi Arabia to assess the receiver performance. A range of modeling analyses for the optical, thermal, and mechanical effects were conducted to assess the performance of the receiver under on-sun conditions. The solar flux resulting from the KSU heliostat field was modeled using NREL SolTrace software and produced up to 600 kW/m2 at the receiver aperture. The solar flux absorbed on the receiver walls was then used within a computational fluid dynamics (CFD) model to predict wall temperature distributions along with radiation and convection loss. A two-phase CFD model was developed for the fluidized bed of silica sand inside the receiver panels to predict local wall-to-particle heat transfer coefficients, particle temperature distributions, and outlet temperature of the particles. We have also conducted analyses to understand the thermomechanical behavior of these innovative enclosed light-trapping solar receivers optimized for particle heating. We used finite element analysis (FEA) to predict the receiver's performance using temperature distributions obtained from CFD and based on the resulting stress profiles, evaluated creep-fatigue damage with a goal of achieving a 30-year service life. Analysis showed a significant impact of the particle-to-wall heat transfer coefficients (HTCs) on receiver performance, with higher HTCs resulting in reduced stress and increased lifespan. For instance, when using Inconel 740H, increasing the HTC from 800 W/m2 K to 1400 W/m2 K increased the creep life from 4,000 hours to over 100,000 hours. This highlights the importance of understanding and optimizing heat transfer in the design of high-efficiency receivers.

14 SOLAR ENERGY↗
DOE OSTI2023

Component level modeling of materials degradation for insights into operational flexibility of Existing Coal Power Plants

Increasingly, coal-fired power plants are required to balance power grids by compensating for the variable electricity supply from renewable energy sources. Fossil-fueled power plants, originally designed to be base loaded, will increasingly need to operate on a load following or cyclic basis. This demanding requirement for operational flexibility needs insights into accelerated material degradation arising due to the harsh operating conditions (e.g., fatigue, early oxide exfoliation due to stresses) along with current damage mechanisms (fireside corrosion, creep and erosion) observed in service. Our research objective is to develop component level modeling toolkit for materials-based degradation for two key mechanisms that can accelerate with cyclic operations. In more detail, this includes the fireside corrosion/steam oxidation/erosion/creep/fatigue of superheaters/reheaters and steam pipework and also the water droplet erosion/ fatigue of last stage steam turbine blades degradation mechanisms, that demand routine and sometimes unplanned maintenance and repair. The innovation is in developing a computational fluid dynamics/finite element (CFD/FE) modeling toolkit for the component level models of the boilers and low-pressure steam turbines in coal power plants that can tackle multidisciplinary failure mechanisms occurring concurrently for extreme environment materials. Lifetime assessment in such environments also needs to account for the unit-specific analyses, operational history and fuel feedstock; this can only be obtained by destructive analysis of components. This, in turn, enables validation of the model toolkits utilizing service feedback data, improving the probability of time/temperature dependent life prediction.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2025

Real-time monitoring of trace noble gases using laser-induced breakdown spectroscopy—An investigation of the impact of bulk gas on plasma properties and sensitivity

The impact of Ar and He bulk gases on laser-induced breakdown spectroscopy (LIBS) real-time monitoring of trace Xe and Kr was assessed. LIBS is being developed as a monitoring tool for measuring noble gas transport in molten salt systems, in which traditional sensors may face challenges associated with radiation, corrosive materials, and/or mixed phases. The plasma temperature and electron densities of LIBS plasmas were measured in both static and various flowing Ar and He streams (0–5 L min −1 ). The use of an Ar bulk gas resulted in higher plasma temperature, greater electron densities by an order of magnitude, and extended plasma lifetime compared with when He bulk gas was used. Gas flow rate was found to have little impact on plasma temperature; however, its effect on electron density was significant, indicating the need to consider flow rate–specific models. Matrix effects on emission peaks were reported for both bulk gases. Due to these matrix effects, multivariate models were developed for Xe and Kr ranging from 0 to 700 ppm in both bulk gases. Although the predictive behavior was similar (root mean square error of prediction ranging from 11.1 to 20.6 ppm), the limits of detection were superior in He (Xe: 22.9 ppm, Kr: 30.4 ppm). Furthermore, these models were employed in demonstrative real-time tests (>1 h), which showed strong predictive precision (relative standard deviation <5 %) regardless of the bulk gas. Ultimately, this study provides a guide for the considerations required when developing gaseous LIBS models for real-time monitoring.

Gas flow effects↗
DOE OSTI2021

Development of Corrosion- and Erosion-Resistant Coatings for Advanced Ultra-Supercritical Materials

This final report summarized the research efforts and major findings of the Phase I Project “Development of Corrosion- and Erosion-Resistant Coatings for Advanced Ultra-Supercritical Materials”, for the period of October 1, 2019 – Sept. 30, 2021. This project is a collaborative endeavor between Tennessee Tech University, Purdue University, Oak Ridge National Laboratory, Siemens Corporation, and Eastern Plating, LLC, aiming at improving the durability and lifetime of high-pressure (HP) steam turbine blades in advanced ultra-supercritical (A-USC) coal-fired power plants through the development of corrosion/erosion-resistant coatings manufactured via a low-cost electrolytic codeposition process. While Tribaloy alloy T-400C was identified by the U.S. A-USC Materials Consortium as a promising coating composition, further composition optimization is needed to enhance its corrosion and erosion resistance for protecting the A-USC Ni-base turbine components. An integrated computational and experimental approach was employed to optimize coating composition/microstructure and processing parameters. In order to identify candidate coating compositions that could offer balanced properties, thermodynamic calculations were performed to explore the γ+Laves composition space in the Co-Ni-Cr-Mo-Si system with different alloying additions at 600-800 °C. Guided by the calculation results, experimental assessment of selected alloys led to the development of a new generation of Tribaloy compositions with the optimal levels of Cr, Mo and Si, reactive element (e.g., 0.4-0.6 wt.% Y) and other alloying additions. The low-cost and non-line-of-sight electro-codeposition process was employed to deposit a Ni(Co)-CrMoSiY composite coating on commercial Haynes 282 (H282) Ni-base alloy. A diffusion treatment was subsequently applied to convert the composite to the Tribaloy-type coating. Both the codeposition parameters and heat treatment conditions were varied to achieve the desired coating composition, microstructure and phase constituents. In addition, since additive manufacturing (AM) may be an alternative cost-saving option for potential A-USC turbine repair, laser direct deposition was explored to fabricate the H282 alloy with minimal defects. The electro-codeposited Tribaloy coating was also applied to the AM H282 substrate to demonstrate the viability of the coating process in improving the surface finish of AM alloys. Both high-temperature oxidation performance and solid particle erosion (SPE) resistance of model alloys and electro-codeposited coatings were evaluated. About 25 model alloys with various Cr/Mo ratios and reactive element levels, as well as partial substitution of Mo with Nb were evaluated with regard to their oxidation resistance in both air and pure steam at 760-800°C. Compositions based on Ni(Co)-20Cr-18Mo-2.6Si-0.6Y (wt.%) showed significantly improved oxidation resistance over the baseline T400-C. Based on the alloy development results, three generations of new Tribaloy coatings (Gen-1, Gen-2, and Gen-3) with various Mo/Cr contents and Y levels were prepared via electro-codeposition and their microstructure/performance were evaluated. Outstanding air and steam oxidation resistance was achieved for the Gen-2 and Gen-3 coatings. Furthermore, while the SPE resistance of the coatings depended on many factors such as temperature, environment, erodent, velocity and impact angle, the coated samples exhibited similar or better SPE resistance compared to the H282 substrate when magnetite was used as erodent (which is a realistic erodent in A-USC steam turbines). The new Tribaloy coatings also had good long-term compatibility with the H282 alloy substrate. The two large-sized rotating barrels were designed, constructed, and employed to coat dummy HP blades. Uniform coating thickness and microstructure were achieved at various blade locations. Also, a preliminary techno-economic analysis of the proposed coating process was conducted to quantify the cost-effectiveness and to assess the commercial viability of the corrosion- and erosion-resistant coatings. It is estimated that a cost reduction of ~30% could be achieved with the electro-codeposition coating process over the state-of-the-art high velocity oxygen fuel (HVOF) thermal spray. Compared to the leading Tribaloy coating technologies such as HVOF and plasma transfer alloying, electro-codeposition based process has advantages such as low-cost process equipment, uniform deposition even for complex shapes, low levels of contaminants/porosities, reduction of powder waste, and potentially better surface finish and longer turbine service life. The Phase 1 study has demonstrated that it is feasible to develop an electro-codeposited Tribaloy coating with balanced corrosion and erosion properties, even though additional research efforts such as further coating process scale-up and longer-term performance evaluation under realistic A-USC conditions are clearly needed.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2022

Understanding the Stability of Manganese Chromium Antimonate Electrocatalysts through Multimodal In Situ and Operando Measurements

Herein, we utilize an on-line electrochemical flow cell coupled with an inductively coupled plasma-mass spectrometer (ICP-MS) to characterize the impact of composition and reactant gas on the multielement dissolution of Mn(-Cr)-Sb-O electrocatalysts. Compared to Mn 2 O 3 and Cr 2 O 3 oxides, we find that the antimonate framework stabilizes Mn at OER potentials and Cr at both ORR and OER potentials. Furthermore, dissolution of Mn and Cr from Mn(-Cr)-Sb-O is found to be driven by ORR reaction rate, with minimal dissolution under N 2 . We observe preferential dissolution of Cr totaling 13% over 10 minutes at 0.3, 0.6, and 0.9 V vs RHE, with only 1.5% loss of Mn, indicating an enrichment of Mn at the surface of the particles. Despite this asymmetric dissolution, in situ X-ray absorption spectroscopy (XAS) showed no measurable changes in the Mn K-edge at comparable potentials. This lack of change could suggest that modification to the Mn oxidation state in the surface layer is too small or that layer is too thin to be measured with the bulk XAS measurement. Lastly, on-line ICP-MS was used to assess the effects of applied potential, scan rate, and current of Mn-Cr-Sb-O during cyclic voltammetry and accelerated stress tests. With this deeper understanding of the interplay between oxygen reduction and dissolution, testing procedures were identified to maximize both activity and stability. This work highlights the use of multi-modal in situ characterization techniques in tandem to build a more complete model of stability and develop protocols for optimizing catalyst performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Mechanical and tribological properties of anodic Al coatings as a function of anodizing conditions

Enhanced wear and corrosion resistance properties are vital for numerous functional and decorative applications. Anodizing is a process frequently used to generate stable oxide coatings on metal surfaces, including aluminium (Al). In this work, we present an evaluation of process variables for optimized anodized coating properties using existing methods and as a baseline for novel coating development. A representative relatively pure Al alloy was chosen as a model system with a goal of finding conditions to achieve high wear coatings with retained ductility. AA5052 alloy coupons were anodized in two different electrolytes (sulfuric and phosphoric acid) to study the effects of anodizing conditions on the mechanical and tribological properties of the anodic coatings. Porosity was evaluated with microscopy, coating hardness was determined via nanoindentation, and tribological properties were characterized using a pin-on-disk tribometer. These measurements were correlated and a loading evaluation was performed to assess the optimum nanoindentation parameters for the use of representative coupons without the need for special processing prior to anodizing. The porosity and coating thickness were found to depend on the anodizing time and the type of electrolyte. Thicker and harder anodic coatings were generated in sulfuric acid compared to phosphoric acid. Porosity studies of the anodic coatings generated in phosphoric acid revealed that coating porosity decreased as the anodizing time increased. Both electrolytes generated anodic coatings with improved tribological properties (friction coefficient and dimensional wear rate), and an optimum processing time was identified for best wear properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Assessment of Carbonated Brine Injection as Low-risk Strategy for Geologic Carbon Storage

The main objective of this early-phase research was to evaluate the techno-economic feasibility and risk associated with combined brine and CO 2 storage in SWD wells using brine dissolution in the North Dakota portion of the Williston Basin. Three simulation studies were conducted to investigate: (1) CO 2 phases at different conditions, (2) wellbore compatibility, and (3) long-term storage fate in reservoir. (1) A simple reservoir model and injection simulations were created using data to represent the BEST (brine extraction and storage test) site, an operational SWD facility located near Watford City, North Dakota. The pressure evolution caused by CO 2 comingled in produced water injectate in a layer cake reservoir was then modeled while tracking aqueous CO 2 throughout the project. The salinity of the injection water, the salinity of the reservoir brine, and the amount of dissolved CO 2 comingled in the injection water were varied. (2) A wellbore corrosion model was performed using the CO 2 concentrations selected based on the reservoir modeling to examine the carbonated produced water impact on wellbore. (3) Reactive transport modeling was conducted with the optimal CO 2 concentration for this injection site to study the rock-fluid interactions and CO 2 fate in the reservoir. Results suggest that CO 2 dissolved in produced water can be injected without appreciably increasing subsurface pressure or leakage risks. Pressure buildup was found to vary with salinity but not with CO 2 mass fraction. Simulation results show that lower CO 2 percent mass fraction leads to a higher amount of CO 2 that can be dissolved at a higher injection salinity. Furthermore, the long-term goal of dissolution trapping in a traditional carbon storage project is accomplished from the start, mitigating risks associated with potential migration of buoyant CO 2 , so long as the reservoir pressure and temperature are used to determine the maximum mass fraction of the dissolved CO 2 .

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Toward the performance assessment of advanced nuclear waste forms: temperature dependence of lanthanide borosilicate glass dissolution

Lanthanide borosilicate (LaBS) glasses are among the most promising waste forms for the immobilization of high-level radioactive waste generated from advanced nuclear fuel cycles. However, the temperature dependence of their dissolution kinetics remains poorly understood and constrained, limiting the integration of these materials into established performance assessment models. Here, we investigate the dissolution behavior of the legacy AmCm2-19 LaBS glass and the benchmark alkali aluminoborosilicate ISG-1 in deionized water between 50 °C and 250 °C using ASTM C1285 (Product Consistency Test-B) protocols. For AmCm2-19 LaBS glass, normalized elemental release rates for boron and silicon increase with temperature before plateauing near 150 °C, consistent with solubility-limited behavior. From data obtained at 50 °C and 100 °C, Arrhenius analysis yields activation energies of E a (B) = 24.8 ± 0.3 kJ mol⁻¹ and E a (Si) = 14.4 ± 0.2 kJ mol⁻¹, similar or slightly lower than those previously reported for two other compositions of LaBS glasses. No secondary phases or alteration layers were detected by SEM-EDX or pXRD. These results establish one of the first temperature-dependent kinetic datasets for LaBS glass dissolution, providing quantitative parameters to inform mechanistic corrosion models and predictive simulations of glass degradation in geological disposal environments.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2024

Assessment of Machine Learning for Ultrasonic Nondestructive Evaluation of Alkali–Silica Reaction in Concrete

Alkali–silica reaction (ASR) is a type of material degradation in concrete structures that leads to concrete cracking and rebar corrosion, thereby reducing the material’s structural integrity and the overall structure’s lifetime and raising safety concerns. Ultrasonic nondestructive evaluation (NDE) has been proven to be a valuable technique for assessing concrete properties and monitoring ASR progression in concrete. However, the deployment and analysis of ultrasonic NDE and its data requires specialized expertise, often relying on the engineer’s subjective interpretation. With the surge in computational power, artificial intelligence (AI) and machine learning (ML) algorithms have become popular in automating NDE data analysis. Various industrial sectors are increasingly adopting ML algorithms for NDE data analysis with a growing emphasis on AI–assisted automation. Regulatory agencies are also preparing for this technological shift, anticipating corresponding revisions in standards. Thus, there is an urgent need to identify the capabilities and limitations of current ML technologies for the evaluation of concrete material properties and damage status. Furthermore, the effects of various factors on ML model performance must be thoroughly investigated. The study summarized herein evaluated the effectiveness of two ML models (i.e., support vector regression (SVR) and deep neural network (DNN)) in predicting concrete material damage induced by ASR based on the long-term ultrasonic monitoring data. Four distinct concrete specimens were cast with artificially induced ASR, and over a period exceeding 500 days, ultrasonic signals and expansion data were continuously collected. For the SVR model, wave velocity and 12 other wave features were extracted from the ultrasonic signals, with 6 out of 13 features selected as input for the model. Different combinations of training and testing datasets were designed to explore factors influencing prediction performance, including the range of data within training and testing sets, in addition to various signal preprocessing methodologies. These findings suggest the importance of using a training dataset with a broader data range compared with testing datasets for improved model performance alongside consistent signal preprocessing across datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Surveillance Test Articles Development

Material degradation in Advance Test Reactors (ATR) is governed by irradiation, corrosion, elevated temperature exposure and cyclic mechanical creep-fatigue loads. This degradation information during reactor operation condition is limited. Hence, material damage monitoring is a key aspect of the design, analysis and licensing of ATR components. The idea is to monitor material component operation conditions of component by using a surveillance test article. This test article is fabricated with bi-metal configuration with two different thermal expansion coefficients, and design is motivated by Simplified Model Test (SMT) specimen which can capture structure-like mechanical response. Upon raising temperature of the bi-metal test article configuration, expansion mismatch results tensile load on specimen. Thus, temperature dependent passively actuated loading is achieved. The idea is to place this surveillance test article in reactor at location ‘x’ to surveil the mechanical response at critical location ‘y’. By calibrating the test article design, material degradation at critical location can be surveilled through assessing the degradation in surveillance test article. This study presents test article development with different material combinations and follow-up experimental testing work through passively loading test article with temperature history. The test article geometry and observed test results are presented in presentation slides.

36 MATERIALS SCIENCE↗
DOE OSTI2020

SNF Interim Storage Canister Corrosion and Surface Environment Investigations (FY2020 Status Report)

This progress report describes work performed during FY20 at Sandia National Laboratories (SNL) to assess the localized corrosion performance of container/cask materials used in the interim storage of spent nuclear fuel (SNF). Of particular concern is stress corrosion cracking (SCC), by which a through-wall crack could potentially form in a canister outer wall over time intervals that are shorter than possible dry storage times. Work in FY20 further defined our understanding of the potential chemical and physical environment present on canister surfaces, evaluated the relationship between the environment and the resultant corrosion that occurs, and initiated crack growth rate testing under relevant environmental conditions. In FY20, work to define dry storage canister surface environments included several tasks. First, collection of dust deposition specimens from independent spent fuel storage installation (ISFSI) site locations helped to establish a more complete understanding of the potential chemical environment formed on the canister. Second, the predicted evolution of canister surface relative humidity RH) values was estimated using ISFSI site weather data and the horizontal canister thermal model used by the SNL probabilistic SCC model. These calculations determined that for typical ISFSI weather conditions, seasalt deliquescence to produce MgCl2-rich brines could occur in less than 20 years at the coolest locations on the canister surface, and, even after nearly 300 years, conditions for NaCl deliquescence (75% RH) are not reached. This work illustrates the importance of understanding the stability of MgCl2-rich brines on the heated canister surface, and the potential impact of brine composition on corrosion processes, including pitting and stress corrosion cracking. In an additional study, the description of the canister surface environment was refined in order to define more realistic corrosion testing environments including diurnal cycles, soluble salt chemistries, and inert mineral particles. The potential impacts of these phenomena on canister corrosion are being evaluated experimentally. Finally, work over the past few years to evaluate the stability of magnesium chloride brines continued in FY20. MgCl2 degassing experiments were carried out, confirming that MgCl2 brines slowly degas HCl on heated surfaces, converting to less deliquescent magnesium hydroxychloride phases and potentially leading to brine dryout.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2026

Combined Nitrogen and Phosphorous Recovery via Electrochemical Technology Integration into Municipal Wastewater Treatment Plants

This project developed electroN-P, an electrochemical technology for recovering nitrogen and phosphorus as a fertilizer product from anaerobic digester centrate, targeting an advancement from TRL 4 to 6. The reactor was scaled 220× from a 250 mL batch cell to a continuous 4-channel system treating 55 L of wastewater, recovering >80% of phosphorus. Energy consumption under constant-voltage operation was lower than the embedded energy of conventional fertilizers, while constant-current operation produced a cost-competitive product with a smaller reactor footprint. TEA and LCA outcomes were highly sensitive to the magnesium source; alternative magnesium salt configurations projected reduced costs and embedded energy compared to sacrificial rods, but at the expense of significantly longer operation times. The recovered fertilizer performed comparably to diammonium phosphate and triple superphosphate in soil and plant trials. Integrating the technology into a whole-plant model reduced aeration energy by nearly 50%, lowering the levelized cost of water treatment from $0.668/m 3 to $0.648/m 3 . Results support targeting commercialization at smaller (≤1 MGD) facilities with high-strength digester streams. Further investigation into the transport and corrosion kinetics governing sacrificial anode wear is recommended to support continuous, longer-term operation.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Reduced-order modeling of near-field THMC coupled processes for nuclear waste repositories in shale

Performance assessment (PA) of geologic radioactive waste repositories requires three-dimensional simulation of highly nonlinear, thermo-hydro-mechanical-chemical (THMC), multiphase flow and transport processes across many kilometers and over tens to hundreds of thousands of years. Integrating the effects of a near-field geomechanical process (i.e. buffer swelling) into coupled THC simulations through reduced-order modeling, rather than through fully coupled geomechanics, can reduce the dimensionality of the problem and improve computational efficiency. In this study, PFLOTRAN simulations model a single waste package in a shale host rock repository, where re-saturation of a bentonite buffer causes the buffer to swell and exert stress on a highly fractured disturbed rock zone (DRZ). Three types of stress-dependent permeability functions (exponential, modified cubic, and Two-part Hooke’s law models) are implemented to describe mechanical characteristics of the system. Overall, our modeling study suggests that compressing fractures reduces DRZ permeability, which could influence the rate of radionuclide transport and exchange with corrosive species in host rock groundwater that could accelerate waste package degradation. Less permeable shale host rock delays buffer swelling, consequently retarding DRZ permeability reduction as well as chemical transport within the barrier system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2021

Materials Challenges and Opportunities for Energy Generation, Conversion, Delivery, and Storage (Applied Energy Tri-Laboratory Consortium Workshop Report)

This report documents the outcomes of the Tri-Laboratory Materials Workshop that was held July 31 and August 1, 2019 to begin addressing the needs, opportunities, and challenges associated with the development, fabrication, and testing of the needed materials and components for integrated hybrid energy systems (i.e., incorporating nuclear, fossil, and renewables for electric and thermal applications). This was accomplished by assembling the research program leads and principal investigators at Idaho National Laboratory (INL), National Energy Technology Laboratory (NETL), and National Renewable Energy Laboratory (NREL), who support the research and development of new technology and system integration. The team then identified and prioritized key materials development needs. This effort was intended to enhance communications and synergy among the Tri-Lab partners. Advanced functional and structural materials are central to transformative energy technologies for energy generation, conversion, delivery, and storage. With that in mind, the workshop focused on identifying and assessing the foundational materials research needs at both the basic and applied levels. Materials challenges include the ability to withstand harsh environments, such as high temperatures and pressures, corrosion, oxidation, or irradiation while maintaining flexible mission profiles and long service lifespans. Advanced energy system material challenges and needs range from materials for the capture, upgrading/concentration, storage, and delivery of low-grade heat to materials for high temperature environments that involve liquid metals, molten salt, and very high temperature gas heat delivery and storage systems. Material improvements are needed for hybrid energy systems due to accelerated corrosion and stress-fatigue failure of materials and equipment, which results from increased frequency and amplitude of thermal, mechanical, and electrical cycling of systems components. Multifunctional materials are needed for high temperature solid-oxide fuel cells, advanced electrochemical reactors, and in-process separation. Relative to materials manufacturing, application of advanced additive and subtractive methods need to be understood to develop both thin-layer homogenous materials and materials of graded composition. Materials modeling and machine learning will be critical to accelerate the design and production of power electronics, and nuclear reactor materials and fuel, as well as to gain an understanding of beneficial materials phenomena or deleterious microstructure evolution. There is also a need for standardized models, computational structures, data reporting protocols and modeling tools across the three laboratories. This would allow consistent results, analysis, and data sharing. Combining computational capabilities between the three laboratories (e.g., hardware, software) would greatly increase computational capabilities and throughput. The workshop identified the need for laboratories to anticipate and address problems that will occur during scale-up. Laboratory work must connect with industry to ensure that research focuses on processes that are scalable and marketable. Industry input and perspective are essential to guide laboratory research to meet these requirements and deploy new technology in industrial demonstrations. Another aspect of scale-up is the integration of multiple systems since new challenges often arise at the subsystem interfaces. Establishing a scale-up manufacturing demonstration/pilot plant, potentially as an industrial user facility, would be beneficial to the laboratories and industry. That modular scale-up manufacturing demonstration/pilot plant would allow researchers to find and resolve interface problems that cannot be identified by focusing only on individual parts. Communication exchanges among the organizers, attendees, and workshop survey responses indicate that the workshop was successful in achieving its goal to identify key technology gaps and research needs. Strong positive feedback was received on the sharing of ideas, capabilities, talent, and passion to move forward on the materials-related action items.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Bottom-up design of actinide materials from molecular clusters: Demonstration of a general-purpose simulation capability leveraging machine-learned atomic potentials

Actinide thin-film coatings such as uranium dioxide (UO 2 ) play an important role in nuclear reactors and other mission-relevant applications, but realization of their potential requires a deep fundamental understanding of the chemical vapor deposition (CVD) processes used for their growth. The slow experimental progress can be attributed, in part, to the standard safety guidelines associated with handling uranium byproducts, which are often corrosive, toxic, and radioactive. Accurate simulation techniques, when used in concert with experiment, can improve laboratory safety, material durability, and deliverable timeframes. However, state-of-the-art computational methods are either insufficiently accurate or intractably expensive. To remedy this situation, in this project we suggested a machine-learning (ML) accelerated workflow for simulating molecular clustering toward deposition. As a benchmark test case, we considered molecular clustering in steam and assessed independent components of our workflow by comparing with measured thermodynamic properties of water. After analyzing each component individually and finding no fundamental barrier to realization of the workflow, we attempted to integrate the ML component, a Sandia-developed tool called FitSNAP. As this was the first application of FitSNAP to atoms and molecules in the gas phase at Sandia, the method required more fitting data than was originally anticipated. Systematic improvements were made by including in the fit data diatomic potentials, molecular single-bond-breaking curves, and symmetry-constrained intermolecular potentials. We concluded that our strategy provides a feasible pathway toward modeling CVD and related processes, but that extensive training data must be generated before it can be of practical use.

36 MATERIALS SCIENCE↗