Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Verification of data”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Data-Driven Exploration of Climate Attractor Manifolds For Long-Term Predictability

Focal Area: This white paper responds to Focal Area 3. We seek to gain insight into decadal-scale climate predictability by applying novel manifold-finding probabilistic AI techniques to the complex data produced by Earth System models (ESMs) such as E3SM. The associated portfolio of research activities leverages DOE’s asset mix of HPC platforms, climate expertise, climate simulation codes, and AI expertise. Science Challenge: Climate and climate models are dynamical systems exhibiting properties that are interpretable through chaos theory. The theory contains an important concept that is relevant to multi-decade-scale climate prediction: a chaotic attractor. While the space containing all the possible states of the Earth’s atmosphere and ocean, the possible weather, is large, the realized states tend to stay near the smaller-dimensioned attractor. This behavior is responsible for the “order behind the irregularity” [1] of climate phenomena. Climate change can be thought of as a change in the properties of the attractor, and predicting the climate over years to decades is equivalent to predicting how those properties will change. To date, the attractor has been a useful conceptual tool, but has not been amenable to direct characterization. A new development is the advent of efficient high-dimensional manifold-finding probabilistic AI techniques, which permit a data-driven characterization of the ESM attractor and its probability distribution over weather states. Such a characterization would result in a natural dimensional reduction — a “non-linear Principal Components Analysis (PCA) adapted to climate simulation data” — leading to important advances in scenario-based long-term climate prediction, long-term prediction of water cycle extremes, ESM verification, inter-model comparison, and process model development.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Energy Management Information Systems Technical Resources Report

Guide supports federal facility staff in understanding, designing, procuring, and implementing Energy Management Information Systems (EMIS) as a valuable component of their portfolio-level energy and water planning and management strategies. As a broad and rapidly evolving family of tools that monitor, analyze, and control building energy use and system performance, EMIS tools present significant opportunities for federal sector energy savings and improved operational performance. EMIS are at the forefront of transforming energy management best practices by providing building owners and operators with well-organized building performance and energy consumption data, enabling a host of analytic capabilities. These capabilities include portfolio-wide energy benchmarking, data visualization, and key performance indicator tracking; automated fault detection and diagnostics (AFDD); artificial intelligence for predictive analytics and control; automated measurement and verification of energy conservation measures; and supervisory control enabling automated system optimization and demand management.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2022

Snowmass2021 Computational Frontier White Paper: Cosmological Simulations and Modeling

Powerful new observational facilities will come online over the next decade, enabling a number of discovery opportunities in the "Cosmic Frontier", which targets understanding of the physics of the early universe, dark matter and dark energy, and cosmological probes of fundamental physics, such as neutrino masses and modifications of Einstein gravity. Synergies between different experiments will be leveraged to present new classes of cosmic probes as well as to minimize systematic biases present in individual surveys. Success of this observational program requires actively pairing it with a well-matched state-of-the-art simulation and modeling effort. Next-generation cosmological modeling will increasingly focus on physically rich simulations able to model outputs of sky surveys spanning multiple wavebands. These simulations will have unprecedented resolution, volume coverage, and must deliver guaranteed high-fidelity results for individual surveys as well as for the cross-correlations across different surveys. The needed advances are as follows: (1) Development of scientifically rich and broadly-scoped simulations, which capture the relevant physics and correlations between probes (2) Accurate translation of simulation results into realistic image or spectral data to be directly compared with observations (3) Improved emulators and/or data-driven methods serving as surrogates for expensive simulations, constructed from a finite set of full-physics simulations (4) Detailed and transparent verification and validation programs for both simulations and analysis tools. (Abridged)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Implementation of Windowed Multipole into MCNP6.3

This work details the implementation of the Windowed MultiPole(WMP) method of generating cross sections into the monte carlo code MCNP6.3, the verification and validation performed, and potential future improvements to be implemented. Further, this work contextualizes WMP within the broader changes to how nuclear data is stored, iterated upon, and used that have been developing over the past decade.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

High-Temperature Gas-Cooled Pebble-Bed Reactors Running In And Transient Modeling Capabilities Demonstration

This study presents a comprehensive benchmarking and verification effort of several thermal-hydraulic and multiphysics capabilities for high-temperature gas-cooled reactor (HTGR) applications. The first part of this effort focuses on the running-in verification of Griffin's multiphysics capabilities, specifically for simulating the evolution of Pebble Bed reactor cores from startup to equilibrium. In the absence of validation data, code-to-code comparisons are conducted with Kugelpy, showing good agreement for key quantities like maximum power density and fresh core k-eigenvalue predictions. However, discrepancies in equilibrium core predictions suggest potential issues with cross sections, underscoring the need for further refinement and evaluation. The HTTF system analysis code benchmark involves RELAP5-3D, SAM, and GAMMA+ to assess their predictive capabilities for HTTF behavior under both normal operation and pressurized conduction cooldown (PCC) transient conditions. While there is good agreement in predicting major parameters such as coolant temperature, solid temperature, and flow distribution, discrepancies in transient behavior highlight differences in modeling approaches, nodalizations, and heat transfer models. The HTTF lower plenum CFD benchmark employs nekRS to simulate flow mixing phenomena, successfully capturing relevant flow physics and demonstrating mesh independence in complex geometries. Preliminary results suggest a relatively uniform temperature field but significant unsteadiness in the flow, requiring time-averaging analyses. The GPBR200 system analysis code benchmark uses SAM's core channel and porous media models, incorporating an RCCS loop for decay heat removal. During steady-state and transient conditions, including protected de-pressurized and pressurized loss of forced cooling (DLOFC and PLOFC), both models show good agreement in predicting temperature profiles and key parameters. Notably, while the core channel model underpredicts convective heat transfer effects, both models maintain temperatures well below the TRISO fuel safety limit. These benchmarking efforts collectively enhance the predictive capabilities of the tools used in HTGR design and safety analysis, guiding developments to improve their accuracy and applicability.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Improved evaluation of safeguards parameters from spent fuel measurements with the Differential Die-Away (DDA) instrument

The Differential Die-Away (DDA) technique is a highly sensitive non-destructive assay method for characterizing and detecting the presence of fissile material within an item of interest. DDA utilizes a series of pulses from a neutron generator (NG) to actively interrogate an item of interest. The die-away time of the neutron population induced by this active interrogation and the integral of the total differential die-away signal can be used to characterize items such as nuclear waste drums and spent nuclear fuel assemblies. In this work, Los Alamos National Laboratory (LANL) conceptualized, designed, and fabricated a DDA instrument that was deployed for field test measurements at the Central Interim Storage Facility for Spent Nuclear Fuel (Clab) in Oskarshamn, Sweden. The instrument performed multiple static measurements at fixed locations and dynamic axial scans of 15 pressurized water reactor (PWR) and 10 boiling water reactor (BWR) spent fuel assemblies, collecting both passive and active measurement data. The static assays of the assemblies measured the differential die-away signal, die-away time, and total passive neutron emission rate to create calibration curves for the evaluation of assembly multiplication, burnup, initial enrichment, effective fissile mass, and total elemental plutonium mass. Each calibration curve was optimized by minimizing the relative root mean square error (RRMSE) of assembly assay results compared to declared assembly parameters. The same quantities were also measured with the axial scans, and the resulting data were applied in two ways: (1) in the creation of calibration curves to improve evaluation of the same safeguards parameters as static assays, and (2) for comparison to simulation. In most cases, across both PWR and BWR assemblies, axial scan data improved the estimation of the above parameters, quantified by decreasing the calibration curve RRMSE. These axial scan results demonstrate the ability of the DDA instrument and analysis method to characterize spent PWR and BWR fuel as well as, or better than, a static assay of the same assembly. Furthermore, the DDA instrument’s unique ability to obtain both active and passive data in a single, axial scan of an entire spent fuel assembly represents a more efficient and accurate way of assaying spent fuel for verification purposes. These results represent a significant advancement for characterizing spent nuclear fuel compared to current technologies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Achieving Runtime State Verification Assurance in Critical Cyber-Physical Infrastructures

Industrial Cyber-Physical Systems (ICPS) are an essential backbone of national critical infrastructures. They help monitor and control crucial cyber-enabled services such as energy generation. Commonly ICPS monitors the physical process through Supervisory Control and Data Acquisition (SCADA) systems. The SCADA ecosystem takes critical real-time and future system operational decisions based on the runtime state behavior of field sensors. Traditional SCADA systems use legacy and insecure communication protocols such as the Modbus protocol that lack adequate security mechanisms to provide robust runtime state behavior assurance of constrained field sensors. Therefore, constrained field sensors are commonly vulnerable to standard semantic attacks that gradually change the behavior state of infected devices. This paper discusses process integrity assurance techniques necessary to enhance the security of behavior-based protocols such as the Modbus protocol. The Runtime State Verification (RSV) protocol proposed in this paper aims to address semantic attacks in the SCADA ecosystem by integrating behavior-based Mandatory Results Automata (MRA) and a Hyperledger Fabric (HLF) network. The RSV protocol provides high process integrity assurance through enhanced behavior-based MRA suitable for the constrained field devices. A proof of concept of the RSV protocol has been evaluated in an emulated water-tube boiler. Preliminary evaluations of the RSV protocol aimed to measure the efficiency of the proposed protocol by monitoring an Combustion Efficiency (CE) process necessary to preserve optimal combustion, thus minimizing costs and future maintenance of water-tube boilers. We analyze the overall network overhead and latency of the proposed RSV protocol by evaluating the HLF network performance and comparing the proposed RSV protocol with the state-ofart BloSPAI protocol. Through the preliminary evaluations of the proposed RSV protocol, this paper demonstrates that the proposed RSV protocol overcomes the shortcomings and network overhead of the BloSPAI protocol by integrating behavior-based authentication through novel MRAs and HLF networks.

Rivera, Abel Gomez↗
DOE OSTI2025

Absolute timing calibration of the Resolve microcalorimeter spectrometer on the X-ray Imaging and Spectroscopy Mission

The Resolve microcalorimeter spectrometer on the X-ray Imaging and Spectroscopy Mission (XRISM) is designed to have a good timing capability with the mission-level requirement of 1 ms as the absolute time tagging accuracy to suffice the needs for observatory science. In the ground calibration campaign, the absolute and relative timing offsets were measured using pulsed X-rays from the modulated X-ray sources. These offsets were used to determine calibration parameters, the Resolve timing coefficients, which are used in the offline correction of event times. In the orbit, reevaluation of the timing coefficients was carried out using the Crab pulsar, which was observed in two periods, one in the performance verification phase and the other in the guest observation phase. We report the absolute timing calibration of XRISM/Resolve using the ground and in-orbit data. Although the requirement is likely satisfied with the ground parameters, the timing coefficients have been refined using the in-orbit calibration to improve the timing accuracy. In addition, for the first time, we present the interpretation of the absolute timing offset originating from the analog and digital processing of X-ray events unique to a microcalorimeter spectrometer and present a complete view of the timing error of the Resolve instrument.

Astronomy and AstroPhysics↗
DOE OSTI2020

Dense Seismic Array Study of a Legacy Underground Nuclear Test at the Nevada National Security Site

The complex postdetonation geologic structures that form after an underground nuclear explosion are difficult to constrain because increased heterogeneity around the damage zone affects seismic waves that propagate through the explosion site. Generally, a vertical rubble-filled structure known as a chimney is formed after an underground nuclear explosion that is composed of debris that falls into the subsurface cavity generated by the explosion. Compared with chimneys that collapse fully, leaving a surface crater, partially collapsed chimneys can have remnant subsurface cavities left in place above collapsed rubble. The 1964 nuclear test HADDOCK, conducted at the Nevada test site (now the Nevada National Security Site), formed a partially collapsed chimney with no surface crater. Understanding the subsurface structure of these features has significant national security applications, such as aiding the study of suspected underground nuclear explosions under a treaty verification. In this study, we investigated the subsurface architecture of the HADDOCK legacy nuclear test using hybrid 2D–3D active source seismic reflection and refraction data. The seismic data were acquired using 275 survey shots from the Seismic Hammer (a 13,000 kg weight drop) and 65 survey shots from a smaller accelerated weight drop, both recorded by ~1000 three-component 5 Hz geophones. First-arrival, P-wave tomographic modeling shows a low-velocity anomaly at ~200 m depth, likely an air-filled cavity caused by partial collapse of the rock column into the temporary postdetonation cavity. A high-velocity anomaly between 20 and 60 m depth represents spall-related compaction of the shallow alluvium. Hints of low velocities are also present near the burial depth (~364 m). The reflection seismic data show a prominent subhorizontal reflector at ~300 m depth, a short-curved reflector at ~200 m, and a high-amplitude reflector at ~50 m depth. Comparisons of the reflection sections to synthetic data and borehole stratigraphy suggest that these features correspond to the alluvium–tuff contact, the partial collapse cavity, and the spalled layer, respectively.

58 GEOSCIENCES↗
DOE OSTI2025

Preliminary Plan to Inform Testing of a Heat Exchanger Test Article

This report presents a preliminary plan to guide the qualification testing of advanced heat exchanger (HX) components for nuclear-to-industrial heat transfer applications. The objective is to establish a defensible, physics-based methodology that integrates computational modeling, targeted experimentation, and in-service inspection considerations to demonstrate component performance and reliability under representative reactor conditions. The analysis identifies Sodium-cooled Fast Reactor (SFR) and High-Temperature Gas-cooled Reactor (HTGR) systems as reference configurations in terms of temperature, pressure, and chemical environment. Within these operating envelopes, dominant degradation mechanisms— including creep–fatigue interaction, flow-induced vibration, corrosion, and diffusion-bond deterioration—were evaluated to define test requirements. A comprehensive computationalexperimental framework is proposed to support life prediction and qualification activities. The framework couples high-fidelity structural-mechanics, thermal-hydraulic, and fluid-structure interaction models with accelerated degradation testing to produce a traceable linkage between microstructural evolution, mechanical performance, and remaining useful life (RUL). The approach adheres to established Verification, Validation, and Uncertainty Quantification (VVUQ) standards (ASME V&V 10/20; NUREG-2152) and incorporates a digital-twin architecture for continuous model refinement through data assimilation. The plan further outlines testing methodologies, including pre-test analyses, test-loop design parameters, and sensor placement strategies that maximize information yield while maintaining mechanistic fidelity. Complementary sections describe in-service inspection (ISI), on-line monitoring (OLM), and structural-health-monitoring (SHM) techniques applicable to compact HX geometries typical of advanced reactors. Collectively, these activities establish the technical foundation for demonstrating 40-60-year equivalent service life of advanced heat exchangers in support of the U.S. Department of Energy’s Advanced Reactor and Integrated Energy Systems programs. The forthcoming phase will execute the defined pre-test analyses, initiate hardware fabrication, and implement the integrated testing campaign to validate the proposed qualification methodology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Lessons Learned from the First Year of Property Remediation - 20475

The Port Hope Area Initiative (PHAI) is a federal environmental clean-up program. Its mandate is the remediation and local, long-term, safe management of approximately 1.7 million cubic metres of historic low-level radioactive waste (LLRW) in the adjacent communities of Port Hope and Port Granby in Southern Ontario, Canada. The PHAI is being undertaken by Canadian Nuclear Laboratories (CNL) on behalf of Atomic Energy of Canada Limited, a federal Crown corporation. It is currently one of the largest environmental remediation projects in Canada. The safety of workers, the public and the environment while delivering the PHAI compliantly, on time and within budget is CNL's number one priority. The PHAI is being carried out as two projects - the Port Hope Project and the Port Granby Project. The larger of the two PHAI scopes of work - the Port Hope Project - involves the cleanup of approximately 1.2 million cubic metres of historic LLRW from 18 major sites in Port Hope, the construction of an engineered aboveground mound where the waste will be safely contained and the long-term maintenance and monitoring of the facility. Construction of the waste water treatment plant, the first three of four cells in the mound and supporting infrastructure is complete, with construction of the fourth cell in progress. In 2017 with the movement of on-site waste at this facility began and is now complete. Waste excavation and transportation from off-site locations within the community began in 2018; the cleanup of four temporary storage sites is now complete and remediation at several other major sites is underway. The Port Hope Project also includes a survey of the interior and exterior investigation of approximately 4,800 properties, primarily residential, in the urban area of Port Hope for the presence or absence of historic LLRW. The current projection is that approximately 1,250 privately owned residential and commercial properties known as Small-Scale Sites (SSS) will be identified as having waste exceeding the PHAI clean-up criteria. This paper will outline some of the challenges and lessons learned from the first year of SSS remediation including contractual, data and design issues; interaction with and managing expectations of stakeholders; weather, site and structure conditions as well as municipal permitting, resourcing, transportation and remediation verification. (authors)

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

Experimental verification of integrability in a Danilov-Nagaitsev lattice using machine learning

In non-linear optics, achieving integrability can enhance the dynamic aperture in storage rings. We analyze turn-by-turn phase-space data from our Danilov-Nagaitsev lattice implementation at Fermilab's Integrable Optics Test Accelerator using machine learning. AI Poincaré estimates conserved quantities from experimental data without prior knowledge of the invariant structure, showing qualitative agreement with theoretical predictions. Additionally, one of the two learned invariants exhibits comparable or better conservation compared to known theoretical expressions.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Experimental Verification of Integrability in a Danilov-Nagaitsev Lattice using Machine Learning

In non-linear optics, achieving integrability can enhance the dynamic aperture in storage rings. We analyze turn-by-turn phase-space data from our Danilov-Nagaitsev lattice implementation at Fermilab's Integrable Optics Test Accelerator using machine learning. \textit{AI Poincar\'e} estimates conserved quantities from experimental data without prior knowledge of the invariant structure, showing qualitative agreement with theoretical predictions. Additionally, one of the two learned invariants exhibits comparable or better conservation compared to known theoretical expressions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

The Verification and Validation of a Magnetic Plasma Fluid Model Utilizing the MOOSE (Multiphysics Object Oriented Simulation Environment) Framework

As the goal of achieving fusion power on the grid comes closer to fruition, fully coupled multiphysics models of fusion devices will be crucial. Currently, there are two main approaches to developing these platforms: (1) loosely coupled, where one couples existing codes and solvers together through input and output parameters and data, and (2) tightly coupled, where one develops the necessary models within a singular, integrated framework. This work focuses on the latter approach for magnetically confined fusion devices by developing a fluid-based plasma-edge model within the Multiphysics Object Oriented Simulation Environment (MOOSE) Framework. This effort is coordinated with other efforts to develop, test, demonstrate, and deploy fusion relevant multiphysics capabilities including electromagnetics, particle-in-cell plasma, tritium transport, and fusion blanket design. This new model is an expansion of the MOOSE-based plasma application, Zapdos, which was originally formulated to model low-temperature, non-magnetized plasma processes. Verification, benchmarking, and validation studies have been conducted. Verification studies involved utilizing the method of manufactured solutions and comparing the convergence slope of a known solution to the theoretical slope. Benchmarking consists of comparisons to existing edge codes, namely BOUT++ and SOLEDGE3X. Validation efforts focused on comparisons against open-source data from the TCV tokamak.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Verification and Demonstration of One-Dimensional Freezing Model in SAM for Salt-Cooled Reactor Analysis Applications

This work presented the development and implementation of the one-dimensional freezing model in system analysis code, SAM, as well as code verification, and code demonstration during a postulated overcooling transient, for fluoride salt-cooled high-temperature reactor (FHR) system and safety analysis applications. The paper at first summarized the freezing model, finite element numerical method, and special numerical treatment for handling phase appearance/disappearance. Analytical solutions were derived for two cases (with and without solid walls) for code verifications purpose. As expected, numerical results predicted by the SAM code agreed very well with the analytical solution. A code demonstration was then performed on a postulated protected overcooling event transient of a generic reference PB-FHR design. The code was found to successfully predict salt freezing during such a postulated event. However, due to lack of salt freezing testing data, code validation has not been performed in this work, which will be pursued in later studies when such data becomes available.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Autonomous Tools for Attack Surface Reduction (Final Report)

The electric power grid is a complex critical infrastructure that forms the lifeline of modern society, and its secure and reliable operation is of paramount importance to national security and economic wellbeing. However, recent findings documented in authoritative sources indicate the threat of cyber-based attacks growing in numbers and sophistication. However, securing the grid against stealthy cyberattacks is a challenging task due to legacy nature of the infrastructure coupled with dynamic nature of threat landscape and ever-growing sophistication of the adversaries. Additionally, the grid’s attack surface continues to grow with the increased dependence on digital communications and control that now extends to each consumer through smart meters and distributed energy resources. Unfortunately, this expansive surface increases the grid’s vulnerability and further exposes critical control systems in both substations and control centers. To respond to this emerging need, we had successfully assembled an interdisciplinary team with academic- industry partnership to successfully conduct research, development, evaluation, demonstration, and commercialization of attack surface reduction tools, whose goal was to significantly reduce the cyber attack surface in the North American power grid. Our proposed project was a synergistic collaborative effort leveraging the synergistic expertise of the team members across power systems, cyber security and CPS security, testbeds, field deployments and demonstration, and successful commercialization. The following are the specific tasks that have been successfully completed two phases (2016-2020). Phase I: Task 1: Developed and implemented a robust Project Management and Data Management Plan, coupled with a well thought out Risk Mitigation Plan. Task 2.1: Developed a comprehensive framework that continually assesses and autonomously reduces the attack surface for the power grid control environment spanning across substations, control center and the SCADA network to significantly reduce the risks of cyber attacks. Task 2.2: Developed attack surface analysis techniques, metrics, and tools that assess the attack surface at multiple levels including the control center, substations, and the SCADA network. Task 2.3: Developed attack surface reduction techniques and tools that dynamically reduce attack surface and hence increase attacker’s cost without interfering in the critical functions of the system. Task 2.4: Prototyped, implemented, and quantitatively evaluated/validated the techniques and tools on a realistic industrial CPS security testbed environment by leveraging the unique resources of the team. Task 3: Developed Commercialization plan to transition the developed tools into power system industry stakeholders for a broader adoption by leveraging the expertise of our industrial members. Phase II: Task 4: Successfully completed field demonstration, verification, and evaluation of the effectiveness of the attack surface analysis and reduction techniques on a realistic utility testbed environment. This also involved the development of realistic scenarios, sound metrics, data sets, evaluation criteria, and documentation. Technology integration & Field demonstration: The project had significantly advanced the state-of-the-art research and practice in improving the cybersecurity of our nation’s power grid infrastructure against cyber threats. In particular, the proposed, designed, and deployed attack surface analysis and reduction algorithms and tools have contributed to significantly reducing the exposure and risk of the devices, substations, and the integrated SCADA/EMS/ DMS grid environment to cyber threat. Strong demonstration and evaluation techniques have verified the feasibility of the developed techniques on realistic cyber-physical testbeds and utility partner's real grid environment, and collaborative research and evaluation of attack surface reduction techniques (for wide-are monitoring and control) within a vendor (GE) EMS platform. The Attack Host Analyzer (AHA) tool that was developed through this project was made available through GitHub.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2022

An electrochemical mesoscale tool for modeling the corrosion of structural alloys by molten salt

Understanding the impact of microstructure on corrosion rates can aid the development of corrosion-resistant alloys for molten salt reactors. Here in this work, we develop an electrochemical phase-field model for capturing the microstructure-dependent corrosion of structural alloys by molten salts. As a demonstration problem, we apply this model to capture the selective depletion of Cr from Ni-Cr grain boundaries during corrosion in molten FLiBe salt. We perform sensitivity analysis and model verification on 1D simulations to confirm that the model predicts diffusion-limited kinetics. The model is validated using 1D, 2D, and 3D simulations against experimental data for Ni-5Cr and Ni-20Cr corrosion in molten FLiBe. The 1D simulations predict the corrosion behavior with reasonable accuracy when using an effective diffusion coefficient that accurately represents the grain boundary diffusion. 2D simulations that represent the grain structure underpredict the corrosion. 3D simulations that represent the grain structure predict the corrosion with reasonable accuracy. The corrosion rate predicted by the 3D simulations is proportional to the average grain size at the alloy/salt interface.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Benchmarking optimization methods for materials research: Gradient descent and Bayesian optimization for lithium-ion battery aging diagnostics

Accurate and efficient parameter estimation is essential for battery diagnostics and aging analysis. Here, in this study, we compare two optimization-based approaches—gradient descent and Bayesian optimization—for extracting parameters from differential voltage analysis in lithium-ion batteries. While these techniques are widely used, their relative strengths and limitations for this application are not well understood. The study evaluates the trade-offs between these methods in terms of result quality, computational cost, and reliability within this specific application. The diagnostic results from our battery data suggest adopting gradient descent as an initial method for rapid and efficient analysis, while employing more stable optimization techniques, such as Bayesian optimization, as a verification step to mitigate potential instability. Comparing the two methods provides information on algorithmic choice, while inspiring further discussions on selecting appropriate techniques for specific research tasks.

Zhao, Ziqing [Boston Univ., MA (United States)] (O↗