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DOE OSTI2026

Semi-Transparent Perovskite Solar Cells in a Stacked Tandem Module: Cooperative Research and Development Final Report, CRADA Number CRD-19-00810

This project seeks to develop device design, materials composition, and processing tools and parameters to fabricate semi-transparent perovskite solar cells and modules for application in stand-alone products or added to other solar cells in a mechanically stacked tandem configuration. This technology presents significant advanced manufacturing challenges and opportunities in getting to scale, including development of perovskite inks, scalable perovskite and heterojunction deposition and annealing processes, heterojunction composition, transparent electrode composition and deposition process, anti-reflection layer composition and deposition process, and cell to module integration processes. Modification 5: The proposed project seeks to develop device design, materials composition, and processing tools and parameters to fabricate semi-transparent perovskite solar cells and modules for application in stand-alone products or added to other solar cells in a mechanically-stacked tandem configuration. This technology presents significant advanced manufacturing challenges and opportunities in getting to scale, including development of perovskite inks, scalable perovskite and heterojunction deposition and annealing processes, heterojunction composition, transparent electrode composition and deposition process, passivation layers including in module scribes, anti-reflection layer composition and deposition process, and cell to module integration processes. Advanced metrology and characterization will be performed on perovskite films, cells and module. Furthermore, we will examine module or materials recycling for circular economy considerations. Modifcation 6: Gigahertz frequency microwave pump-probe spectroscopies are highly sensitive to thin film semiconductor photoconductivity of individual and stacks of layers that comprise perovskite solar cells. As such, these techniques will be used to qualify reproducibility and quality correlations during the manufacturing process. Modification 7: Mechanical adhesion of top contacts within perovskite modules significantly impacts the durability of the module when exposed to accelerated degradation testing. The adhesion between the perovskite/transport layer interface and the transport layer/top contact interface are both very sensitive small changes in processing. ALD processing conditions of the transport layer will be tuned to optimize the mechanical adhesion within the perovskite module stack.

14 SOLAR ENERGY↗

DOE OSTI2020

Passive Mitigation of Cascading Propagation in Multi-Cell Lithium Ion Batteries

The heat generated during a single cell failure within a high energy battery system can force adjacent cells into thermal runaway, creating a cascading propagation effect through the entire system. This work examines the response of modules of stacked pouch cells after thermal runaway is induced in a single cell. The prevention of cascading propagation is explored on cells with reduced states of charge and stacks with metal plates between cells. Reduced states of charge and metal plates both reduce the energy stored relative to the heat capacity, and the results show how cascading propagation may be slowed and mitigated as this varies. These propagation limits are correlated with the stored energy density. Results show significant delays between thermal runaway in adjacent cells, which are analyzed to determine intercell contact resistances and to assess how much heat energy is transmitted to cells before they undergo thermal runaway. A propagating failure of even a small pack may stretch over several minutes including delays as each cell is heated to the point of thermal runaway. This delay is described with two new parameters in the form of gap-crossing and cell-crossing time to grade the propensity of propagation from cell to cell.

25 ENERGY STORAGE↗

DOE OSTI2020

Review of heat transfer enhancement techniques for single phase flows

The thermal energy exchange between a flowing fluid and its confining channel is a ubiquitous process in modern society. To enhance the fluid-to-wall or wall-to-fluid heat transfer, several techniques have been developed to maximize the contact area between the fluid and the inner wall and/or disrupt the flow to enhance circulation or induce turbulence. Deployment of channels having features capable of enhancing heat transfer enables the reduction of heat exchanger size while maintaining performance. Reduction in equipment size is critical due to the ability to minimize the required volume of costly working fluids and to mitigate potential safety concerns associated with total system fluid volume. Here, a comprehensive review of single-phase heat transfer enhancement techniques is presented. The article provides a thorough comparison by analyzing the heat transfer rate, pressure drop, and other operational aspects. Single-phase heat transfer enhancement methods are divided into active and passive techniques. Active methods such as electrohydrodynamic (EHD), magnetohydrodynamics (MHD), or mechanical motion require external power to create enhancement. Passive methods such as dimples, fins, or tape inserts do not require external input and rely only on surface modification. Although active methods are more expensive and difficult to implement compared to passive techniques, it enables active control of heat transfer augmentation. Finally, this review develops and summarizes key learning data for design optimization enabled by additive manufacturing and machine learning algorithms, helping to inform these next-generation heat exchanger design methodologies for a plethora of modern applications such as electrification of vehicles, computing, and classical industries.

42 ENGINEERING↗

DOE OSTI2025

Phenomena Identification and Ranking Table (PIRT) for heat pipes

Heat pipes are advanced passive thermal management devices that utilize phase change and capillary action to achieve efficient heat transfer. However, due to the complexity of the phenomena coupled in heat pipes, including capillary, phase change, turbulence, and compressibility effects, there are high uncertainties in the predictability of their operational regimes and performance. This PIRT exercise, conducted as a collaborative effort involving the Department of Energy (DOE) Microreactor Program (MRP), the Nuclear Regulatory Commission (NRC), and university partners systematically identifies, reviews, and prioritizes critical phenomena affecting the operation of heat pipes based on their importance and knowledge levels. Additional analyses and discussion are provided for phenomena with high importance and low knowledge, such as wick de-wetting, critical heat flux, contact angles, and pressure dynamics. The discussions included the recognizing challenges and proposing future research directions for both modeling and simulation and experimental efforts. Additionally, the report addresses phenomena with medium importance and low knowledge that could impact heat pipe operation during non-normal or transient operation, including frozen startup, laminar to turbulent transition, geyser boiling, wick priming, underfilling conditions, surface roughness of the wick, NCGs trapped in the wick, and the timescales of startup and shutdown. In conclusion, this comprehensive evaluation serves as a valuable resource for guiding future research and development efforts, supporting the successful integration of heat pipes into critical applications such as nuclear reactors, and contributing to the advancement of heat pipe technologies in safety-critical industries.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

DOE OSTI2021

Laser-based Adhesion Strength Measurements for Advanced Manufactured Sensor Adhesion Characterization

As part of the advanced manufacturing (AM) focus of the Nuclear Energy Enabling Technologies (NEET) Advanced Sensors and Instrumentation (ASI) Program, new in-house capabilities to fabricate and test novel active and passive in-pile sensors are being developed at the Idaho National Laboratory (INL). These advanced-manufactured sensors, such as peak temperature monitors and strain gauges, must be miniaturized and be able to provide real-time feedback, all while withstanding the coupled extremes of temperature and radiation typically observed in the environment of a nuclear test reactor. Fabricating durable and robust in-pile sensors with high fidelity requires a fundamental understanding of the optimal process parameters required in the AM technique, as well as the effect of deviations from optimal process parameters on the sensor-substrate adhesion and the ultimate robustness of the sensor. This report presents the use of a laser-based, non-contact approach for characterizing the adhesion of sensors manufactured using aerosol jet printing (AJP) that comprise of silver nanoparticle inks deposited and sintered on austenitic stainless steel (SS) 316L substrates. The effect of substrate surface roughness, surface energy, ink sintering time and sintering temperature on the printed sensor topography and the sensor-substrate adhesion has been systematically investigated. The sensor-substrate interfacial adhesion strength was determined from the critical laser pulse energy required to ablate/ detach the printed sensor from the substrate. Measurements of the sensor topography using optical profilometry revealed that post-deposition sintering at 400°C for 60 minutes resulted in a reduced sensor thickness, while plasma treating the substrate prior to printing yielded sensors with uniform thickness profiles transverse to the print direction. Sintering temperature and time were found to be the dominant parameters that affected sensor-substrate adhesion, followed by substrate surface roughness. The laser-based and locally-destructive approach for adhesion strength measurements shows promise in overcoming the challenges and limitations of current standardized peel tests and can be developed into a post-fabrication process control protocol for evaluating the durability of AM printed sensors in a high throughput fashion. Future studies will investigate the use of laser-induced spallation techniques as well as non-destructive laser ultrasonic methods for sensor-substrate adhesion characterization on sensors manufactured using AJP and other AM techniques such as plasma jet printing (PJP).

42 ENGINEERING↗

DOE OSTI2025

Phenomena Identification and Ranking Table (PIRT) for Heat Pipes

This Phenomena Identification and Ranking Table (PIRT) report provides an evaluation of key phenomena affecting the performance and operational regimes of heat pipes, particularly in the context of heat pipe microreactors (HPMRs). Heat pipes are advanced passive thermal management devices that utilize phase change and capillary action to achieve efficient heat transfer. However, due to the complexity of the phenomena coupled in the heat pipe, including phase change, turbulent transition, and compressibility effects, among others, there is high uncertainty in identifying and ranking the important phenomena affecting the operation of heat pipes and the current knowledge for their modeling and simulation and experimental measurements and instrumentation. This PIRT exercise, conducted as a collaborative effort involving the Department of Energy (DOE) Microreactor Program (MRP), the Nuclear Regulatory Commission (NRC), and university partners systematically identifies, reviews, and prioritizes critical phenomena affecting the operation of heat pipes based on their importance and knowledge levels. The report analyzes phenomena with high importance and low knowledge, such as wick de-wetting, critical heat flux, contact angles, and pressure dynamics, discussing challenges and future research directions for improving their modeling and simulation and experimental measurements. Additionally, the report addresses phenomena with low knowledge that could impact heat pipe operation during non-normal or transient operation, including frozen startup, laminar to turbulent transition, geysering, wick priming, underfilling conditions, surface roughness of the wick, NCGs trapped in the wick, and the timescales of startup and shutdown. This comprehensive evaluation serves as a valuable resource for guiding future research and development efforts, supporting the successful integration of heat pipes into critical applications such as nuclear reactors, and contributing to the advancement of heat pipe technologies in safety-critical industries.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗

DOE OSTI2021

Probing the Reactivity of the Active Material of a Li-Ion Silicon Anode with Common Battery Solvents

Calculations and modeling have shown that replacing the traditional graphite anode with silicon can greatly improve the energy density of lithium-ion batteries. However, the large volume change of silicon particles and high reactivity of lithiated silicon when in contact with the electrolyte lead to rapid capacity fading during charging/discharging processes. In this report, we use specific lithium silicides (LS) as model compounds to systematically study the reaction between lithiated Si and different electrolyte solvents, which provides a powerful platform to deconvolute and evaluate the degradation of various organic solvents in contact with the active lithiated Si-electrode surface after lithiation. Nuclear Magnetic Resonance (NMR) characterization results show that a cyclic carbonate such as ethylene carbonate is chemically less stable than a linear carbonate such as ethylmethyl carbonate, fluoroethylene carbonate, and triglyme as they are found to be more stable when mixed with LS model compounds. Furthermore, guided by the experimental results, two ethylene carbonate (EC)-free electrolytes are studied, and the electrochemical results show improvements with graphite-free Si electrodes relative to the traditional ethylene-carbonate-based electrolytes. More importantly, the study contributes to our understanding of the significant fundamental chemical and electrochemical stability differences between silicon and traditional graphite lithium-ion battery (LIB) anodes and suggests a focused development of electrolytes with specific chemical stability vs lithiated silicon which can passivate the surface more effectively.

25 ENERGY STORAGE↗

DOE OSTI2025

Conceptual Designs for Irradiation Creep Testing of SiC in HFIR

Understanding irradiation creep of nuclear fuel cladding is important to properly size the initial fuel-cladding gap and understand when pellet-cladding contact is expected to occur due to a combination of fuel swelling and cladding creep-down. Irradiation creep also plays a role in relaxing stresses that develop in-pile. Silicon carbide fiber–reinforced silicon carbide matrix (SiC/SiC) composites are the leading long-term accident-tolerant fuel cladding concept for light-water reactors (LWRs). Although some limited data are available regarding irradiation creep of the individual constituents (fibers, matrix), data regarding irradiation creep of SiC/SiC composites are currently insufficient. Additional data regarding irradiation creep compliance and the rupture lifetime (combination of creep and slow crack growth) are needed to understand material limitations. This work describes the design and development of two irradiation vehicles that are being pursued for testing SiC/SiC concepts in the High Flux Isotope Reactor (HFIR). The first is a passive experiment, referred to as the PRECISE experiment, that leverages the constant coolant pressure of HFIR to compress a metallic bellows and provide a well-characterized load to drive creep in a SiC/SiC dog bone specimen. The total creep strain would be quantified post-irradiation by measuring dimensional changes of the specimen length as well as local dimensional changes within the gauge region. Non-stressed specimens would also be irradiated under the same conditions to provide an indication of dimensional changes due to radiation-induced swelling in the absence of creep. A second, more complex experiment, referred to as the INSITE experiment, is being designed in parallel that would use pneumatics to pressurize a metal bellows and linear variable differential transformers (LVDTs) to measure the specimen displacement in situ during irradiation. Such an experiment would provide significantly more data regarding the evolution of the creep compliance as a function of dose and applied stress within a single experiment but would require significantly more development time and cost to execute. The primary concern with the INSITE experiment is the accuracy, reliability, and expected lifetime of the LVDTs during irradiation at elevated temperatures. Efforts are being made to adjust the experiment design and operating procedure to limit LVDT temperatures and mitigate or otherwise compensate for uncertainties due to factors such as temperature fluctuations, creep in the surrounding structural materials, and drift of the LVDTs. This work describes the experiment designs, thermal and structural analysis that were performed to ensure that the desired temperature and stress conditions can be achieved, some initial sensitivity analyses to predict the evolution of the radiation-induced specimen displacements, and potential sources of uncertainty in the measurements. Out-of-pile testing is being performed in parallel to confirm that the test trains achieve the expected stress states in the specimens and do not result in prohibitive stress concentrators (e.g., in the grip regions) that might risk pre-mature failure. The PRECISE experiments are proceeding toward fabrication and assembly with HFIR insertion planned during fiscal year 2026. The INSITE experiment is progressing toward out-of-pile demonstrations, which will provide more conclusive evidence regarding the feasibility of executing these tests in HFIR or whether alternative displacement monitoring techniques may need to be considered.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Estimating Soil Thermal Inertia Profiles From the Passive Equilibration of a Temperature Probe

Knowledge of the distribution of soil thermal properties is important for understanding subsurface hydrological and biogeochemical processes. This study describes and evaluates quick thermal profiling (QTP), a new measurement technique aimed at providing rapid, depth-resolved measurements of soil thermal inertia at numerous locations across the landscape. A cylindrical probe with temperature sensors at multiple depths is quickly inserted into the ground, and soil thermal inertia is estimated from how quickly the probe temperature equilibrates with the soil. To this end, a finite volume heat transfer model is used to generate temperature equilibration time series across combinations of controlling factors, and a gridded search inversion approach is applied to infer soil thermal inertia. Field tests in the Arctic indicate that QTP measurements have a minimum uncertainty of 0.14 J m −2 K −1 s −1/2 and covary with dual-probe heat pulse thermal analyzer measurements (concordance correlation coefficient = 0.56) with a root-mean-square error of 0.40 J m −2 K −1 s −1/2 . Besides demonstrating the value of QTP for estimating thermal inertia, this study identifies various sources of measurement uncertainty, particularly probe-soil contact resistance and frictional heating. Further, analysis of soil samples indicates that thermal inertia can be used to estimate thermal conductivity and dry bulk density in the studied area, although such inferences are highly site-specific. Overall, the QTP method holds promise to generate thermal inertia data products and to complement other characterization approaches for advancing understanding of soil properties across far more locations than is currently possible.

Lamb, J. R. [Lawrence Berkeley National Laboratory↗

DOE OSTI2023

Anion modification for stable solid electrolyte interphase in anode-free lithium metal batteries

The durability of anode-free Li metal batteries is largely limited by the undesired Li plating/stripping irreversibility on the current collector due to the infinite volume change, uncontrollable Li dendrite growth, and continuous parasitic reactions between Li metal and the electrolyte. To address these challenges, the formation of a stable and robust solid electrolyte interphase (SEI) with high ionic conductivity and strong mechanical strength is critical. Here, we developed an advanced electrolyte by introducing LiNO 3 into the localized high concentration electrolyte (LHCE) with lithium bis(fluorosulfonyl)imide (LiFSI) salt, 1,2-dimethoxyethane (DME) solvent, and 1,1,2,2-tetrafluoroethyl-2,2,3,3-tetrafluoropropylether (TFTE) diluent to in situ construct a LiF and Li x N y O z co-enriched passivation layer on the Cu current collector. The synergetic effect of high mechanical strength of LiF and high ionic conductivity of Li x N y O z endows the Li metal anode with a high Coulombic efficiency (CE) of 99.35%. In conclusion, in anode-free Li metal pouch cell using LiFePO 4 (LFP) as a cathode holds an exceptionally improved capacity retention under the charging/discharging rate of 1/3 C, demonstrating great promise for developing dendrite-free and safe Li metal batteries.

25 ENERGY STORAGE↗

DOE OSTI2023

Knowledge-driven design of solid-electrolyte interphases on lithium metal via multiscale modelling

Abstract Due to its high energy density, lithium metal is a promising electrode for future energy storage. However, its practical capacity, cyclability and safety heavily depend on controlling its reactivity in contact with liquid electrolytes, which leads to the formation of a solid electrolyte interphase (SEI). In particular, there is a lack of fundamental mechanistic understanding of how the electrolyte composition impacts the SEI formation and its governing processes. Here, we present an in-depth model-based analysis of the initial SEI formation on lithium metal in a carbonate-based electrolyte. Thereby we reach for significantly larger length and time scales than comparable molecular dynamic studies. Our multiscale kinetic Monte Carlo/continuum model shows a layered, mostly inorganic SEI consisting of LiF on top of Li 2 CO 3 and Li after 1 µs. Its formation is traced back to a complex interplay of various electrolyte and salt decomposition processes. We further reveal that low local Li + concentrations result in a more mosaic-like, partly organic SEI and that a faster passivation of the lithium metal surface can be achieved by increasing the salt concentration. Based on this we suggest design strategies for SEI on lithium metal and make an important step towards knowledge-driven SEI engineering.

25 ENERGY STORAGE↗

DOE OSTI2024

Soil Water Percolation Flux, April 2017 to March 2019, BR-Ma2, Manaus

Soil water percolation flux measurements derived from six passive wick flux meters across three topographic positions (valley, slope and plateau). Data has been processed to compute the mean for each topographic position where two flux meters were installed at each topographic position. Missing data represented a few percent of the total data set and were filled using two approaches. In the event one of the flux meters malfunctioned, we used data from the other sensor from the same topographic position without averaging. When both sensors were not working, such as during the period from September to October 2017 for the slope and valley and July 2018 for the plateau, data was filled using a nonlinear regression model that was based on local precipitation data and coefficients that were empirically derived for each topographic position. The metadata tab included in the .csv has additional information on locations where the sensors were installed, and other installation/maintenance details. Contact ksolander@lanl.gov if you need to use this dataset for additional information.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Concentrating Rare Earth Elements in Coal mine drainage Using Coal Combustion Products through Abandoned Mine Land Reclamation

Rare earth elements (REEs) (including scandium, yttrium and a group of 15 lanthanides) are often considered to be critical components in the productions of renewable energy hardware, electric vehicles, health care and military equipment, and consumer electronic products. The demand of REEs has been projected to be growing at an annual rate of 5-9% in the next 25 years. In 2011, the global demand of total rare earth oxides (REOs) was estimated to be approximately 105,000 tons, which is expected to grow to 210,000 tons by 2025. China overwhelmingly dominates the current worldwide rare earth productions but has strategically restricted its exports, causing significant instability for the global market. In response to the increasing demand for REEs and the supply dominance of China, identifying alternative sources of REEs has become a critical issue for the United States and other countries. Coal, coal ash, and coal mine drainage (CMD) are considered to be the alternative sources of REEs. In the U.S., high REE concentrations have been reported to be closely associated with coal deposits, including the Appalachian Basins. When surface and/or groundwater come in contact with geologic strata containing sulfide minerals exposed by coal mining, the accelerated oxidation of sulfide minerals in the presence of ferric iron and/or oxygen can produce sulfuric acid. The process promotes the weathering of REE-bearing rocks and minerals in the host geologic strata. Compared to average river water and seawater, the concentrations of REEs can be orders of magnitude higher in CMD. In this study, we demonstrated a trap-extract-precipitate (TEP) process that can effectively recover REEs from CMD. The three-stage TEP process uses alkaline industrial by-products to capture REEs from CMD and then applies an extraction/precipitation procedure to produce a feedstock that can be economically processed to produce marketable rare earth oxides. The alkaline industrial by-products tested in this study include the residual from a water softening process (DRWP sludge) and two types of stabilized flue gas desulfurization materials (sFGDs). sFGD material is a mixture of lime (CaO) and two coal combustion by-products, calcium sulfite FGD by-product and fly ash. The objectives of this study are to (1) validate the effectiveness and feasibility; (2) determine mechanisms controlling the rare earth recovery, (3) quantify the associated economic and environmental benefits, and (4) evaluate the full-scale application. To achieve these objectives, tasks to be carried out in this proposed project are organized into three phases. In the first phase, the research team collaborated with Ohio Department of Natural Resources, American Electric Power, The Wilds (a nonprofit wildlife conservation organization), and a private landowner to carry out field investigations aimed to screen and evaluate the seasonal changes of rare earths in the CMD discharges that have high recovery potentials. Next, the recovery of REEs from CMD was tested using a series of lab-scale column and batch tests under, respectively, percolation and completely mixed conditions. Results obtained from these lab-scale studies show that all three tested solids are very effective in retaining REEs. Over 98% of the CMD REEs that contacted the solids were captured before the solids exhausted their neutralization capacities. We also determined an extraction process using a non-acid, organic ligand extraction solution that can effectively remobilize the retained REEs from the spent solids (over 90%). The REE concentrate (>7.5 wt. % of total REEs) is then formed in an aeration process. The TEP process uses environmentally benign industrial by-products and a naturally-occurring organic ligand to mitigate CMD and recover REEs. Techno-economic analysis (TEA) and life-cycle assessment (LCA) was carried out in the third phase. The engineering-economic costs and net energy, net CO2 emissions, and water and other requirements were investigated to understand the economic and environmental implications of this process. This work uses mass and energy balances from laboratory-scale experiments to estimate the economic costs and environmental impacts. The results suggest that passive treatment systems that use DRWP sludge are preferred over those that use sFGD material, because of lower economic costs ($89,300/yr with a unit cost of $86/gT-REE vs. $89,800/yr, or $278/gT-REE) and improved environmental performance across all indicators from two different impact assessment methods. These differences are largely attributable to the larger capacity of DRWP sludge in the passive treatment application. We envision this TEP process can be integrated with abandoned mine land (AML) reclamation to create an approach that can add economic incentives for AML reclamation, remediate CMD discharge, and eliminate public safety hazards and threats to local environment and ecological systems posed by AMLs. It can restore lands and communities that are adversely impacted by legacy mining.

01 COAL, LIGNITE, AND PEAT↗

DOE OSTI2025

Tetracene Functionalized Si(111) Achieves Enhanced Solar-to-Chemical Energy Conversion via Molecular Acceptor States

The properties of semiconductor|liquid interfaces play a critical role in determining the efficiency of solar-to-hydrogen (STH) conversion. Here, we investigate how molecular functionalization of Si(111) and Si(111)|TiO 2 surfaces impacts photoelectrochemical (PEC) hydrogen production efficiency. We find that functionalization of ∼3% of the atop sites of Si(111) with either 9-anthracene (Anth) or 5-tetracene (Tet), with the remaining sites passivated by methyl groups, provides substrates with high electronic quality and low surface oxide densities, as determined by X-ray photoelectron spectroscopy (XPS) measurements. Surface photovoltage (SPV) spectroscopy shows that surfaces modified with Anth or Tet exhibit an increased photovoltage, with Tet-functionalized surfaces yielding an additional 192 meV relative to methyl-terminated Si(111), indicating improved charge separation for Si-Tet. Further improvement in onset potential was achieved by replacing a nitrogen-containing TiO 2 atomic layer deposition (ALD) precursor (TDMAT) with a precursor lacking nitrogen (TTIP), which eliminates the parasitic defect band in the TiO 2 overlayer (p-Si(111)-Tet|TTIP-TiO 2 |Pt: V OC = +0.283 ± 0.041 V vs RHE). Density functional theory (DFT) analysis demonstrates that compared with Anth-modified Si(111), the Tet-modified surface exhibits more hybridized Si(111)-Tet states closer to the silicon band edges. Mercury contact current–voltage (I–V, dark) measurements quantified the relative interfacial density of states of Si-Tet, Si-Anth and Si-Me surfaces─revealing that the interfacial state density was highest for Si-Tet. This suggests that such hybridized interfaces serve to capture better photoexcited charge, which enables facile electron transfer to molecular acceptors in solution. Altogether, the data indicate that beneficial hybrid molecular LUMO surface states interacting with the Si conduction band edge results in improved hydrogen evolution (HER) performance for p-Si devices.

Group theory↗

DOE OSTI2024

MOOSE-Based Fast Reactor Core Bowing Capabilities: Coupled Structural Mechanics – Thermal Fluids Demonstration and Related Verification Efforts

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Continued Verification of MOOSE Structural Mechanics Tools for Modeling Core Bowing Phenomena in Fast Reactors

Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism whereby increased power (which leads to temperature and flux gradients) influences the core to bow into less reactive configurations when the restraint system is properly designed. The phenomenon includes a complex interplay of radiation transport, duct temperature calculations involving fluid flow and heat transfer, and thermo-mechanical responses to the induced temperature and flux gradients. Structural material properties are also important to determining inelastic response to longer term flux gradients which cause irradiation creep and swelling. While core bowing provides a strong negative reactivity feedback when the restraint system is designed properly, it also results in additional forces between assemblies which increase the loads required to extricate them during refueling or control rod movement. Therefore, the restraint system must be designed with these tradeoffs in mind. The first stage of the work, which commenced in FY21 and continues through FY22, assesses thermo-mechanical modeling tools for producing core bowing predictions consistent with conventional tools. The Multiphysics Object Oriented Simulation Environment (MOOSE) Tensor Mechanics and Contact Modules are employed. This status report describes work on additional thermo-mechanical benchmark verification problems with increased complexity from the examples demonstrated in FY21. Several benchmark verification examples were selected from the IAEA verification and validation report. These examples involve clusters of ducts representative of a sector of a hexagonal reactor core which bow into each other and cause contact and load pad elevations, as well as single ducts subjected to irradiation fields undergoing swelling and subsequent bowing. The MOOSE-based results were compared to both IAEA benchmark participants’ results, analytic equations as available, and NUBOW-3D, a beam model code developed by Argonne National Laboratory. In every case, the MOOSE results agreed with other simulations results, providing additional verification basis of the tools for this particular physics application.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

FY23 Status Report on MOOSE-Based Approaches to Modeling Core Bowing in Fast Reactors

Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism whereby increased power (which leads to temperature and flux gradients) influences the core to bow into less reactive configurations when the restraint system is properly designed. The phenomenon includes a complex interplay of radiation transport, duct temperature calculations involving fluid flow and heat transfer, and thermo-mechanical responses to the induced temperature and flux gradients. Structural material properties are also important to determining inelastic response to longer term flux gradients which cause irradiation creep and swelling. While core bowing provides a strong negative reactivity feedback when the restraint system is designed properly, it also results in additional forces between assemblies which increase the loads required to extricate them during refueling or control rod movement. Therefore, the restraint system must be designed with these tradeoffs in mind. The first stage of the work, which commenced in FY21 and continues through FY23, assesses thermo-mechanical modeling tools for producing core bowing predictions consistent with conventional tools. The Multiphysics Object Oriented Simulation Environment (MOOSE) Tensor Mechanics and Contact Modules are employed. This status report describes work on additional thermo-mechanical benchmark verification problems with increased complexity from the examples demonstrated in FY21 and FY22. Several benchmark verification examples were selected from the IAEA verification and validation report with increased number of ducts and more complex contact interaction behavior. These examples involve a full symmetric sector with restraint rings at multiple load pad locations to simulate a limited free-bow restraint system concept, as well as irradiation induced swelling and creep effects in a sector. In addition, improvements to the contact module sideset assignment were assessed and compared with previous MOOSE results to verify the contact behavior. The MOOSE-based results were compared to IAEA benchmark participants’ results. In every case, the MOOSE results agreed with other simulations results for estimating bowing behavior, providing additional verification basis of the tools for this particular physics application. Estimation of contact forces were mostly in agreement, with a few outlier results. A plan was suggested for dealing with the discrepancies with estimating contact force values. In addition, a 1-way coupling demonstration was performed using subchannel analysis code Pronghorn-SC and MOOSE on an ABR-1000-design sodium-cooled fast reactor assembly to evaluate coolant and duct wall temperatures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

Multiphysics Demonstration of Temperature-Driven Assembly Bowing in SFRs using MOOSE-Based Codes

Core bowing is an important passive safety mechanism in liquid metal cooled fast reactors. When the core restraint system is properly designed, temperature and flux gradients influence assemblies in the core to bow into less reactive configurations during accident scenarios, resulting in negative reactivity feedback. Prediction of core bowing involves complex interplay of radiation transport, impacts of fluid flow and heat transfer on duct temperature, and mechanical responses to the induced temperature and flux gradients. Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program [1], an integrated multiphysics approach is being developed to model the core bowing phenomena in liquid metal-cooled fast reactors with the Multiphysics Object Oriented Simulation Environment (MOOSE) [2]. In this methodology, the MOOSE-based reactor physics code Griffin [3] will solve the neutron transport equation and determine the power distribution. With the detailed power distribution from Griffin, the subchannel analysis codes MOOSE-Subchannel [4] and Pronghorn [5] are utilized to calculate the assembly temperature distribution. MOOSE’s Solid Mechanics [6] and Contact [7] Modules are leveraged to calculate the thermal expansion and duct bowing displacement with the duct wall temperature from thermal hydraulics calculation. In this work, an initial one-way coupling demonstration of the integrated multiphysics approach has been performed on a seven-assembly problem based on the sodium-cooled fast reactor ABR-1000 design [8]. The neutronics calculation with Griffin is not yet involved in the current simulation. MOOSE-Subchannel and Pronghorn evaluate fluid and solid temperature based on a fixed power distribution. In addition, one-way coupling is utilized in this coupled calculation, via Pronghorn passing the duct temperature data to the MOOSE Solid Mechanics calculation. An assessment of the Solid Mechanics module was performed in parallel to verify duct bowing behavior with duct-to-duct contact phenomenon [9]. The displacement from MOOSE Solid Mechanics is not yet transferred back and utilized in the Pronghorn and MOOSE-Subchannel calculation. This model will be available on the National Reactor Innovation Center (NRIC) Virtual Test Bed (VTB) repository [10]. Future stages of this work will involve solving problems of increasing complexity as well as adding more physics (e.g. reactor physics) to the integrated workflow to reach the end goal of modeling the core bowing phenomenon with an integrated multiphysics workflow.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗