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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Chapter 4: "Waste"-to-Energy for Decarbonization - Transforming Nut Shells Into Carbon-Negative Electricity

This chapter presents a study demonstrating waste pistachio nut shells as a renewable feedstock for climate-friendly electricity generation via industrial gasification technology. The study includes biomass feedstock characterization (i.e., pistachio waste critical material attributes), process variability (i.e., bulk material handling), and overall operational reliability and conversion performance through extended testing. Additionally, techno-economic analysis (TEA) and life cycle assessment (LCA) were performed to assess the economic feasibility and environmental impact of the technology to transform agricultural waste to biopower. For processing pistachio waste material, among critical material attributes, fines content in the biomass (<1/4") had the largest potential to reduce the operating time of the gasifiers due to plugging. Pelletizing fines and co-feeding them with the mixed pistachio waste increased the average feed density, feed rate, and biochar production. Compared to pine wood chips, mixed pistachio waste yielded higher biochar quantity but slightly reduced quality. In general, a systematic Quality by Design methodology is the preferred approach for designing preprocessing and material conveyance systems, where a downstream technology (end user) for the produced intermediate is specified at the outset. TEA results show that the biochar production rate and selling price had an overwhelming impact on the modeled Minimum Electricity Selling Price (MESP), which ranged from 35.5 to 39.9 cents/kWh for the cases studied (16 h/day operational basis). Moreover, LCA results show that the valorization of pistachio shells for biopower generation is a "carbon negative" process that can help decarbonize the U.S. electricity grid. The specific carbon intensity was -0.29 to -0.71 kg CO2e/kWh, compared to 0.45 kg CO2e/kWh for the average U.S. electricity mix. Biochar production from pistachio waste as a potential means for carbon sequestration was a significant driver for the LCA. The highly stable biochar permanently sequesters a considerable fraction of biochar carbon in the ground, more than enough to offset the life cycle emissions, and can be a complementary climate change mitigation strategy.

bio-char↗
DOE OSTI2021

Structural Health Monitoring of Microreactor Safety Systems Using Convolutional Neural Networks

Microreactors, a class of modular reactors with net power output of less than 20 MWth, have innovative applications in nuclear and nonnuclear industries due to their portability, reliability, resilience, and high capacity factors. In order to operate microreactors on a wider scale, it is essential to bring down maintenance life-cycle costs while ensuring the integrity of operating such systems. Autonomous operations in microreactors using augmented digital-twin (DT) technology can serve as a cost-effective solution by increasing awareness about the system’s health. Structural health monitoring (SHM) is a key component of nuclear DT frameworks. Artificial neural networks can be beneficial to detect degradation in the nuclear safety systems, such as piping equipment systems, by monitoring the sensor data obtained from the plant and its corresponding structures, systems and components. In this report, an SHM methodology is presented which uses convolutional neural networks to determine degraded locations and their corresponding degradation-severity levels at various locations of nuclear piping equipment systems. A simple pipe system, subjected to seismic loads, is selected to design the post-hazard SHM framework. The effectiveness of the proposed SHM methodology is demonstrated by obtaining high accuracy in detecting degraded locations as well as the severity levels.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Cyber Attack Sequences Generation for Electric Power Grid

Security assessment of cyber-physical energy systems (CPESs) such as the electric power grid is a critical operation to maintain availability, reliability, and quality of service in the presence of persistent threats from malicious cyber actors. Existing security assessment approaches such as penetration testing and red teaming rely on subject matter expert experience and forensic cyber analysis of historical events to perform realistic, threat-informed assessments of CPES defense. CPESs have a large attack surface because of the heterogeneity and complexity of underlying topology, devices, measurements, and vulnerabilities. The aforementioned approaches lead to partial coverage of the attack surface with a large set of unknown but possible exploits. There is a need to automate the CPES attack surface discovery and contextualize it for relevant, highly probable, real-world attack scenarios. We propose a methodology and framework to facilitate the discovery of the CPES attack surface. We present a multilayer attack graph with ranked attack sequences to describe CPES failure scenarios. We present a work-in-progress framework that lists key components to automate the attack modeling and sequence generation. We demonstrate the published National Electric Sector Cybersecurity Organization Resource CPES failure scenario to highlight the trustworthiness of generated attack sequences.

Dutta, Ashutosh↗
DOE OSTI2022

An Integrated Framework for Risk Assessment of High Safety Significant Safety-related Digital Instrumentation and Control Systems in Nuclear Power Plants: Methodology and Demonstration

This report documents the activities performed by Idaho National Laboratory (INL) during Fiscal Year (FY) 2022 for the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program, Risk Informed Systems Analysis (RISA) Pathway, digital instrumentation and control (DI&C) risk assessment project. In FY 2019, the RISA Pathway initiated a project to develop a risk assessment strategy for delivering a technical basis to support effective and secure DI&C technologies for digital upgrades/designs. A framework was proposed for this strategy, which aims to (1) provide a best-estimate, risk-informed capability to quantitatively and accurately estimate the risk impact of plant modernization, considering the introduction of high safety-significant safety-related (HSSSR) DI&C systems, (2) support and supplement existing risk-informed DI&C design guides by providing quantitative risk information and evidence, (3) offer a capability of design architecture evaluation of various DI&C systems, (4) assure the long-term safety and reliability of HSSSR DI&C systems, and (5) reduce uncertainty in costs and support integration of DI&C systems in the plant. To achieve these technical goals, the framework provides a means to address relevant technical issues by: (1) defining a risk-informed analysis process for DI&C upgrade, that integrates hazard analysis, reliability analysis, and consequence analysis, (2) applying risk-informed tools to address common cause failures (CCFs) and quantify corresponding failure probabilities for DI&C technologies, particularly software CCFs, (3) evaluating the impact of digital failures at the component level, system level, and plant level, and (4) providing insights and suggestions on designs to manage the risks, thus to support the development and deployment of advanced DI&C technologies on nuclear power plant (NPPs).

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

A Quantitative Failure Analysis on Capacity Fade in Rechargeable Lithium Metal Cells

Rechargeable lithium battery (RLB) technology is transforming portable devices, vehicle electrification, and grid modernization. To make RLB durable, reliable and safe, conducting failure mode and effect analysis (FMEA) to identify failure mechanism under the operating conditions is very desirable. However, this ability is often overlooked or even lacking. The failure analysis (FA) is often conducted by laboratory testing and postmortem analysis, and the knowledge typically empirical. Here we present a quantitative approach for FMEA that can reveal how failure modes and effects reduce the capacity of a RLB. This approach is based on the state of the battery for FMEA, contrary to the conventional approach based on operating or testing conditions. The key aspect of this FMEA method is to convert the experimental results to a state-of-charge (SOC)-based analytic methodology. Such a conversion can separate the thermodynamic and kinetic attributes of capacity fade based on compositional correspondence in the electrode, so the loss and the decreased utilization of the active materials can be determined respectively.

25 ENERGY STORAGE↗
DOE OSTI2021

Security by Design Economics Analysis for Advanced Reactors and Small Modular Reactors Project Interim Report for FY2021

Advanced Reactor and Small Modular Reactor (AR/SMR) designs have the potential to provide clean, reliable baseload energy. Ensuring the capability to deploy these reactors in an economically viable fashion is of interest to industry. A large portion of the expected operating costs of AR/SMRs involves the security of the plant. Security by Design (SeBD) is the practice of including features in the design and construction of the site, with the intent to decrease the operating costs related to security. Quantifying the increase or decrease in the overall lifetime cost to the plant as a result of SeBD is of paramount importance in understanding the disadvantages and benefits of such activities. The National Nuclear Security Administration’s (NNSA) Office of International Nuclear Security (INS) is funding the development of a methodology whereby the capital expenses and operating expenses, as well as the physical security effectiveness, of SeBD can be quantified for AR/SMRs. This report is an interim report on the progress of the work performed by Sandia National Laboratories (SNL), Idaho National Laboratory, and Oak Ridge National Laboratory (ORNL). It is the second annual report on this work.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2020

Safety-Related Instrumentation and Control Pilot Upgrade (Initial Scoping Phase Implementation Report)

This research report (1) describes the process followed and products developed during the SR I&C Pilot Project Initial Scoping Phase, and (2) captures lessons learned. Exelon Generation and LWRS collaborated to develop a Digital Transformation Strategy as part of a larger Advanced Concept of Operations. The proposed SR I&C Pilot Upgrade provides a foundation stone for this Digital Transformation that will improve plant safety, reliability, and operational performance while lowering plant Total Cost of Ownership (TCO). Initial Scoping Phase activities for this Pilot Project have been performed in accordance with industry processes that have been adapted to better support digital upgrades. These processes include IP-ENG-001, Standard Design Process (SDP), NISP-EN-04, Standard Digital Engineering Process (SDEP), and Electric Power Research Institute (EPRI) Report 3002011816, Digital Engineering Guide (DEG). Completing Initial Scoping Phase Engineering and Operations, Licensing, and Project Management Activities was necessary to sufficiently bound the scope, schedule, and estimated cost of the Project to enable utility management to authorize moving into the Conceptual Design Phase. A significant finding of the Business Case Analysis (BCA) methodology developed and applied as part of this effort was that the growth rate of material costs for sustaining the operation of obsolete SR I&C equipment is accelerating. This directly contributed to the Project Economic Analysis created to justify continuing the Project. Project Initial Scoping Phase lessons learned have also been captured to assist the larger industry in understanding the Digital Transformation Strategy and SR I&C Pilot Project Initial Scoping Phase efforts. This is in keeping with the public/private partnership that has been established between the Department of Energy (DOE) and Exelon for this effort with engagement from the NRC. By addressing first-of-a-kind (FOAK) risks and capturing lessons learned, the SR I&C Pilot Upgrade Project addresses technical, regulatory, and business risks to enable subsequent implementers of similar upgrade.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Managing Solar Photovoltaic Integration in the Western United States: Resource Adequacy Considerations

This study examines the impact of reserve margin-based reliability assessment, as commonly used in capacity expansion models, on planning resource-adequate power systems under high penetrations of solar photovoltaics (PV). As a generation resource, PV is operationally different from the conventional dispatchable resources for which most capacity expansion models were designed. The question this study attempts to answer is whether large amounts of PV on a system (in this case, the Western Interconnection of North America) would bias the results of conventional reserve margin-based capacity expansion modeling towards an over- or under-provisioning of resource adequacy. This analysis used NREL’s Resource Planning Model (RPM) for capacity expansion modeling and NREL’s Probabilistic Resource Adequacy Suite (PRAS) for resource adequacy assessment. RPM uses a reserve margin requirement to enforce resource adequacy. PRAS, a collection of tools for studying the resource adequacy of power systems and the adequacy contributions of individual resources on a probabilistic basis, was used to compute multiple resource adequacy metrics across a number of simulated scenarios and system representations with differing regional detail. In all cases, including high PV penetrations (up to 33% annual generation from PV, interconnection-wide), RPM was able to produce resource-adequate systems as measured by normalized expected unserved energy and loss-of-load expectation results from PRAS. The accuracy of reserve margin approaches depends heavily on the underlying assumptions informing the capacity credit assigned to variable and energy-limited resources, particularly when such resources are abundant in the modeled system. RPM’s standard methodology for estimating variable and flexible resources’ capacity contributions, which is based on the top 100 hours of net load, did not appear to systematically undervalue or overvalue variable generation relative to a more rigorous equivalent firm capacity assessment using PRAS, although both over- and under-valuations were observed in specific scenarios. In the worst cases, the top 100 hour method underestimated the equivalent firm capacity of PV by two percentage points, and overestimated the equivalent firm capacity of PV by five percentage points. Calculating capacity contributions based on the top 10 hours of net load systematically underestimated equivalent firm capacities at more modest PV penetrations, but was often a better approximation of equivalent firm capacity than the existing 100-hour approach in scenarios with higher PV penetrations.

14 SOLAR ENERGY↗
DOE OSTI2024

Microstructural Engineering and Accelerated Test Method Development to Achieve Low Cost, High Performance Solutions for Hydrogen Storage and Delivery

This project made advancements in developing lower cost steel alloys with novel microstructural design for use in hydrogen refueling infrastructure such as storage, compressors, and dispensing components, and utilizing accelerated test methods to efficiently evaluate variations in alloy and microstructure design. The project specifically sought to design alloys with lower nickel contents to reduce alloy cost, which was accomplished through substituting manganese for nickel along with other alloy additions to control deformation characteristics known to be important for hydrogen embrittlement resistance. Through Mn substitutions for nickel, austenitic and duplex austenite-ferrite steels were successfully developed with lower cost than currently available commercial stainless steel products that are employed for hydrogen refueling infrastructure. The steels were processed to achieve comparable strength and toughness in hydrogen environments as the commercially available steels containing high Ni contents. To evaluate mechanical performance in hydrogen, a testing methodology was employed to compare ubiquitous laboratory testing using electrochemical hydrogen charging in a liquid electrolyte to less accessible high pressure gaseous testing. While the application of these steels is in high pressure gaseous environments, the electrochemical hydrogen charging tests produced comparable results. Additionally, the Los Alamos Neutron Scatting Center enabled characterization of deformation mechanisms of the steel alloys in the presence of hydrogen, which has been associated with steel alloy characteristics associated with hydrogen embrittlement. Finally, a fracture mechanics based test bed model was developed to predict the influence of hydrogen gas pressure and fatigue conditions on fatigue lifetimes of pressure vessel steels. Together, these developments can be employed to enable lower cost hydrogen fueling infrastructure and more reliable prediction of steel alloy components in hydrogen service conditions. In particular, the newly alloys have the potential to replace stainless steels, having demonstrated comparable performance at substantially reduced cost.

08 HYDROGEN↗
DOE OSTI2022

Rapid Load Transition for Integrated Solid Oxide Fuel Cell - Gas Turbine (SOFC-GT) Energy Systems: A Demonstration of the Potential for Grid Response

Rapid load transition is an essential requirement for integrated energy systems to maintain grid resilience as more renewable resources are added to the grid. Integrated solid oxide fuel cell - gas turbine (SOFC-GT) systems can provide high efficiency and low carbon emissions over a broad range of turndown. These hybrids also have the potential to enable rapid grid response. The challenge has been to demonstrate effective control strategies to manage load transitions. In the present study, a load transition of ~50% was achieved in 10 s using a novel but simple strategy. Power demand on the SOFC and the GT were ramped down concurrently. During this transition, the SOFC anode fuel was manipulated to maintain SOFC fuel utilization while the cathode inlet air flow and temperature were also manipulated to thermally protect the SOFC. This study was conducted using the Hybrid Performance (Hyper) facility at the National Energy Technology Laboratory (NETL) in a co-simulation environment with the Idaho National Laboratory (INL)'s grid-simulation. The load ramping strategy was tested using a hardware-based cyber-physical simulation methodology. The results demonstrate a high-fidelity representation of SOFC-GT hybrid dynamics and validation of the control strategy. Thermal and electrochemical transients indicated that the SOFC was well protected during rapid load turndown without violating operability constraints. This demonstration revealed the non-linear nature of tightly coupled SOFC-GT system components, especially the non-linear response of SOFC cathode air flow and inlet temperature controls. These results highlight the needs and challenges in developing adaptive automatic controls for autonomous rapid load transitions. This work demonstrates that SOFC-GT hybrids are a viable option to provide the fast-ramping characteristics essential to accommodate high levels of variable renewable power while maintaining grid resilience, reliability, and environmental performance. The results also demonstrate the utility of co-simulation in advancing the tightly-coupled integrated energy systems needed to meet goals for zero-carbon power generation.

DIRECT ENERGY CONVERSION,POWER TRANSMISSION AND DI↗
DOE OSTI2023

Build-to-Replace: A New Paradigm for Reducing Advanced Reactor O&M Costs

Nuclear energy is a carbon free source of reliable, resilient, and dispatchable energy that has the potential to feature prominently in a future energy mix. To this end, many new reactor designs are being developed to help reduce cost and improve safety. Operating and maintenance (O&M) costs can make up a significant portion of lifecycle costs. Traditional approaches for nuclear plant design O&M is to perform significant inspections and testing of plant equipment to extend the life of equipment as long as possible. This is contrasted with approaches used in other industries where equipment is replaced when it is no longer functional in lieu of spending time and resources on maintenance. This research investigated the “build-to-replace” approach for new nuclear power plants. A methodology was developed to evaluate the effectiveness of the “build-to-replace” approach. Several scenarios were developed and analyzed using the approach. Modest reductions in O&M costs were obtained in some cases.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Safety-Related Instrumentation & Control Pilot Upgrade Initiation Phase Implementation Report

This research report (1) describes the process followed and products developed during the SR I&C Pilot Project Initial Scoping Phase, and (2) captures lessons learned. Exelon Generation and LWRS collaborated to develop a Digital Transformation Strategy as part of a larger Advanced Concept of Operations. The proposed SR I&C Pilot Upgrade provides a foundation stone for this Digital Transformation that will improve plant safety, reliability, and operational performance while lowering plant Total Cost of Ownership (TCO). Initial Scoping Phase activities for this Pilot Project have been performed in accordance with industry processes that have been adapted to better support digital upgrades. These processes include IP-ENG-001, Standard Design Process (SDP) [Reference 2], NISP-EN-04, Standard Digital Engineering Process (SDEP) [Reference 3], and Electric Power Research Institute (EPRI) Report 3002011816, Digital Engineering Guide (DEG). Completing Initial Scoping Phase Engineering and Operations, Licensing, and Project Management Activities was necessary to sufficiently bound the scope, schedule, and estimated cost of the Project to enable utility management to authorize moving into the Conceptual Design Phase. A significant finding of the Business Case Analysis (BCA) methodology developed and applied as part of this effort was that the growth rate of material costs for sustaining the operation of obsolete SR I&C equipment is accelerating. This directly contributed to the Project Economic Analysis created to justify continuing the Project. Project Initial Scoping Phase lessons learned have also been captured to assist the larger industry in understanding the Digital Transformation Strategy and SR I&C Pilot Project Initial Scoping Phase efforts. This is in keeping with the public/private partnership that has been established between the Department of Energy (DOE) and Exelon for this effort with engagement from the NRC. By addressing first-of-a-kind (FOAK) risks and capturing lessons learned, the SR I&C Pilot Upgrade Project addresses technical, regulatory, and business risks to enable subsequent implementers of similar upgrades.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Multiple monoenergetic gamma radiography (MMGR) with a compact superconducting cyclotron

Smuggling of special nuclear materials and nuclear devices through borders and ports of entry constitutes a major risk to global security. Technologies are needed to reliably screen the flow of commerce for the presence of high-Z materials such as uranium and plutonium. Here, we present an experimental proof-of-concept of a technique that uses inelastic (p,p') nuclear reactions to generate monoenergetic photons, which provide means to measure the areal density and the effective-Z (Z eff ) of an object with an accuracy surpassing that achieved by current methods. We use an ION-12 SC superconducting 12 MeV proton cyclotron to produce 4.4, 6.1, 6.9, and 7.1 MeV photons from a variety of nuclear reactions. Using these photons in a transmission mode, we show that we are able to accurately reconstruct the areal densities and Zeff of a test object. This methodology could enable mobile applications to screen commercial cargoes with high material specificity, providing a means of distinguishing common cargo materials from high-Z materials that include uranium and plutonium.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Hybrid Tandem Photovoltaics

Tandem solar cell structures are the only strategy demonstrated to surpass the detailed balance efficiency limit of high-quality single-junction solar cells. To continue to improve the efficiencies of cost-effective terrestrial solar power, hybrid tandems of dissimilar subcells are being considered by many around the world, especially designs that incorporate silicon solar cells as a bottom subcell. In this project, we studied a wide variety of tandem design possibilities including those with three-terminal (3T) and four-terminal (4T) configurations. The use of 3T and 4T designs could be useful for efficient and economical hybrid tandem designs that utilize the best available subcell materials such as emerging perovskite materials. Three-terminal configurations, in particular, have not been sufficiently studied previously. We have laid the foundational groundwork in this project for understanding the operation of 3T tandems: developing a taxonomy for naming, a methodology for measuring and interconnecting, and models for simply characterizing 3T tandems. Electrical and optical subcell coupling between the subcells was also measured and modeled. An important part of this work was the fabrication of novel example tandem structures, including 4T GaAs/Si, 3T GaInP/Si, 3T GaAs/Si, and 3T GaInP/GaAs devices. Using these high-quality tandem cells, we have been able to clearly demonstrate the achievability of high-efficiencies, and subtle physical effects such as photon recycling and luminescent coupling. We have developed and demonstrated essential building-block tools such as transparent conductive adhesives (TCA) and 3T silicon bottom cells with interdigitated back contacts (IBC) that can also be used in many other tandem designs. We have tested the reliability of these tools and devices under standardized testing and outdoor measurements. We have found 4T GaAs/Si tandems to be relatively straightforward to fabricate and robust in real-world outdoor conditions. While we have demonstrated working hybrid 3T III-V/TCA/Si IBC tandems, we experienced low yields even with our best process flows yet. Further work is still needed to improve the processing yield of these devices. We therefore also created tandem cells using an all-III-V 3T tandem process which was very robust with high yields, allowing for the creation of voltage-matched strings in many different configurations using 8 nearly identical 3T tandems. Using these robust 3T tandem examples, we were able measure and precisely characterize 3T tandem behaviors to predict their operation under changing spectrum and temperature. The optoelectronic equivalent-circuit model was shown to be very general and applicable to hybrid tandems, and encompassed the operation 3T Si IBC cells. This general model has been distributed to the public in as open-source Python-based software called PVcircuit. We have calculated the implications of these new tandem device designs on the real-world energy production and shown how the relative performance of different tandem configurations is situational and can be engineered using the tools developed here.

14 SOLAR ENERGY↗
DOE OSTI2020

Advanced High-Performance Computational Modeling of the Seismic Response of High-Hazard and/or Nuclear Facilities and Critical Infrastructure at the NNSS

New methods for predicting the amplitude and variability of ground shaking from earthquakes (and explosions) are needed for seismic hazard analysis for buildings, nuclear power plants, and critical infrastructure at the NNSS. We are comparing existing 1-D and new 3-D geophysical methods for estimating the shear-wave velocity structure in the upper 30 meters of the ground surface (Vs30), which plays a major role in ground motion amplification and seismic response of buildings. We evaluate the performance of these methodologies at the U1a Complex at the NNSS and develop simple 1-D and high-resolution 3-D Vs30 models. We then emplace these high-resolution models into a background seismic velocity model. We will collaborate with Lawrence Livermore National Laboratory (LLNL) to conduct numerical modeling of the ground shaking at the NNSS using their high-performance computing technology and state-of-the-art ground motion simulation methodology. The primary work that was completed in FY 2019 was to acquire the seismic systems and familiarize staff at the NNSS with their use. We also worked on developing a collection plan with the Device Assembly Facility (DAF) at the NNSS, but due to time constraints and other ongoing projects at the DAF, we had to use U1a as a backup. We were able to coordinate the seismic survey, and we will complete the collection of seismic data in FY 2020. Additionally, during FY 2019, we completed the geologic framework model (GFM) for the U1a Complex and modeled the Yucca fault. LLNL worked with us through FY 2019 to prepare the data files for their modeling software and tested the software for reliability. In FY 2020 we will develop the end-to-end capability so that any facility could easily be modeled and the expected shaking from a local earthquake understood. The work in FY 2020 will include building fault models from the GFM and finalizing the velocity model analysis. The final simulations will be run for multiple rupture models, and final assessments will demonstrate the seismic hazard at the U1a Complex.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

CIE Analysis Process for Engineered Systems

"CIE Analysis Process for Engineered Systems" outlines a comprehensive methodology for integrating Cyber-Informed Engineering (CIE) principles into both new and existing engineered systems. Sponsored by the U.S. Department of Energy’s Office of Cybersecurity, Energy Security, and Emergency Response (DOE CESER), the process aims to achieve cyber-informed decisions by producing functional security requirements for new systems and retrofitting existing systems to mitigate digital risks. The document details a step-by-step approach, including mission and function definition, digital asset awareness, consequence analysis, and mitigation analysis. It emphasizes the importance of documenting mechanical, electrical, programmable, and network components to protect system functions and provides examples and considerations for each step. The ultimate goal is to ensure that engineered systems remain resilient against cyber threats, maintaining safety, performance, and reliability.

42 - ENGINEERING↗
DOE OSTI2025

Uncertainty Quantification Enabled by Automatic Differentiation for Hydrodynamic Simulation of Shock‐to‐Detonation Transition in High Explosives

Quantifying the effects of uncertainty in a reactive burn model on the run-to-detonation time in high explosives (HEs) provides a robust methodology for assessing the probability of an HE failing the IHE qualification standard. Moreover, uncertainty quantification helps evaluate whether the model calibration accurately represents data outside the calibration set. This study uses a specialized hydrodynamic simulation code for modeling detonation to determine the run-to-detonation time of the HE PBX 9502 for various impact velocities. To quickly approximate uncertainties in the model, a surrogate was constructed using a Taylor series expansion centered at the mean of the input parameters. To obtain the sensitivities required for constructing the Taylor series, HYP-percomplex Automatic Differentiation (HYPAD) was implemented. HYPAD is a methodology for infusing existing codes with automatic differentiation capabilities by augmenting variables with one or more imaginary units to compute step-size independent partial derivatives. These derivatives are accurate to machine precision with respect to the implemented numerical algorithm, meaning their accuracy reflects that of the underlying method (e.g., integration or discretization schemes). Using reduced order modeling techniques, the mean and standard deviation of the run-to-detonation time of a shock within PBX 9502 were computed for a number of initial impact velocities. A weighted least squares regression was then performed to obtain a best fit curve and prediction interval for the computed statistics. Historical data points from explosively driven wedge tests were utilized to validate the prediction interval, ensuring its reliability in predicting future outcomes. With this prediction interval and a known safety constraint curve, the most probable point of failure and the probability of failure for the HE PBX 9502 were determined.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Excitonic Effects in X-ray Absorption Spectra of Fluoride Salts and Their Surfaces

Given their natural abundance and thermodynamic stability, fluoride salts may appear as evolving components of electrochemical interfaces in Li-ion batteries and emergent multivalent ion cells. This is due to the practice of employing electrolytes with fluorine-containing species (salt, solvent, or additives) that electrochemically decompose and deposit on the electrodes. Operando X-ray absorption spectroscopy (XAS) can probe the electrode–electrolyte interface with a single-digit nanometer depth resolution and offers a wealth of insights into the evolution and Coulombic efficiency or degradation of prototype cells, provided that the spectra can be reliably interpreted in terms of local oxidation state, atomic coordination, and electronic structure about the excited atoms. Here we explore fluorine K-edge XAS of mono- (Li, Na, and K) and di-valent (Mg, Ca, and Zn) fluoride salts from a theoretical standpoint and discover a surprising level of detailed electronic structure information about these materials despite the relatively predictable oxidation state and ionicity of the fluoride anion and the metal cation. Utilizing a recently developed many-body approach based on the ΔSCF method, we calculate the XAS using density functional theory and experimental spectral profiles are well reproduced despite some experimental discrepancies in energy alignment within the literature, which we can correct for in our simulations. We outline a general methodology to explain shifts in the main XAS peak energies in terms of a simple exciton model and explain line-shape differences resulting from the mixing of core-excited states with metal d character (for K and Ca specifically). Given ultimate applications to evolving interfaces, some understanding of the role of surfaces and their terminations in defining new spectral features is provided to indicate the sensitivity of such measurements to changes in interfacial chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗