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DOE OSTI2025

Convergence Analysis of the Alternating Anderson–Picard Method for Nonlinear Fixed-Point Problems

Anderson acceleration (AA) has been widely used to solve nonlinear fixed-point problems due to its rapid convergence. This work focuses on a variant of AA in which multiple Picard iterations are performed between each AA step, referred to as the Alternating Anderson–Picard (AAP) method. Furthermore, despite introducing more “slow” Picard iterations, this method has been shown to be efficient and even more robust in both linear and nonlinear cases. However, there is a lack of theoretical analysis for AAP in the nonlinear case. In this paper, we address this gap by establishing the equivalence between AAP and a multisecant-GMRES method that uses GMRES to solve a multisecant linear system at each iteration. From this perspective, we show that AAP “converges” to the Newton-GMRES method. Specifically, as the residual approaches zero, the multisecant matrix, the approximate Jacobian inverse, the search direction, and the optimization gain of AAP converge to their counterparts in the Newton-GMRES method. These connections provide insights for analyzing the asymptotic convergence properties of AAP. Consequently, we show that AAP is locally 𝑞-linear convergent and provide an upper bound for the convergence factor of AAP. To validate the theoretical results, numerical examples are provided.

Anderson acceleration↗

DOE OSTI2024

Capability Enhancements for System-level thermal Hydraulic Modeling of Lead Fast Reactors

This project has focused on the use, assessment, and development of the SAS4A/SASSYS-1 (SAS) safety analysis software. Although SAS was originally intended as a safety analysis tool for Liquid Metal cooled Fast Reactors (LMFRs), which includes both Sodium Fast Reactors (SFRs) and Lead Fast Reactors (LFRs), the vast majority of its recent development and customization has been tailored to SFRs. In general, enhancements that are made to the software for SFRs are applicable to LFRs, however, the fuel composition and corrosive nature of lead requires careful consideration when performing safety analysis of an LFR. In this project an emphasis was placed on closing gaps that are associated with modeling LFRs using SAS. The principal objective of the project was to enhance the ability of SAS as a licensing tool for LFRs. This objective was to be accomplished through three tasks: 1) Enhance the ability of SAS to couple with external software; 2) Improve the underlying physics models in SAS, with priority given to models that are highly relevant to LFRs; 3) Extend the Verification and Validation (V&V) basis of the software

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2024

First Phase Consensus Roadmap for Development of Condition-Based Cable Reliability Assurance

The objective of this work was to develop a first phase consensus roadmap for condition-based qualification (CBQ) of electrical cables. With CBQ, qualification of Class 1E electrical cables moves from a time-based approach to a condition-based approach, which is anticipated to be safer in terms of reliability and conservatism, and more cost effective in the long run. However, due to barriers, the CBQ approach has not yet been adopted by U.S. nuclear power plants (NPPs). Based upon a review of current work evaluating CBQ, the limitation of available condition monitoring technology seems to be the largest barrier. The importance of condition monitoring, or more specifically selecting appropriate condition indicators, during CBQ cannot be understated. However, selecting appropriate condition indicators is challenged by techniques that are destructive and only evaluate cable degradation locally. Further, arguably, no one identified condition indicator fully establishes cable condition. Thus, additional work is necessary to evaluate potential condition indicators towards CBQ. In addition to the requirements of IEC/IEEE Std. 60780-323, ideal condition indicators should include a) both destructive and non-destructive approaches, b) both local and global measurements, c) real-time (i.e., online) monitoring that trends with degradation, d) enable correlation with qualified levels of degradation, and e) be established within a repository of condition indicators with applicable materials and/or components and their acceptance criteria. Additional work is needed in development of technology and methodology prior to adoption of CBQ, especially for extending qualified life of installed components. Education and early experience by the industry and regulators will be required for this change in approach as an alternative to re-analysis. A series of workshops that bring together stakeholders to identify and address gaps will be needed. The longstanding cooperative working group of cable researchers from the U.S. Department of Energy, the Electric Power Research Institute, and the Nuclear Regulatory Commission forms a valuable starting point for development of a consensus roadmap to condition-based qualification approach as a viable options for qualification of cable systems in U.S. light water reactors.

42 ENGINEERING↗

DOE OSTI2025

Market Driven Residential Energy Codes: Comparing Performance in a Changing Technological Environment

The research project is undertaken to better understand the changing relationship between the two basic methods of building energy code compliance – prescriptive and performance – and how those methods relate to each other with respect to advancements in building energy computer simulation standards and capabilities. The International Energy Efficiency Code (IECC) is a model code adopted by many jurisdictions across the United States. Historically, the prescriptive compliance methodology has been preferred in most jurisdictions. The prescriptive methodology requires meeting or exceeding specific efficiency minimums for each envelope component. This tends to be a simple method to teach and verify. A more involved prescriptive alternative called the Total UA alternative is sometimes used. This method requires some multiplication, summing, and comparison to compute, so it is done with a fairly simple computer program. However, advances in computer and building energy simulation technology have resulted in increased use of more detailed performance compliance methods. The performance compliance method establishes the annual energy cost threshold via hourly simulation models. The compliance threshold is determined with a comparison building model simulation with geometry similar to the proposed home and with energy feature parameters and efficiencies as specified in the IECC. This project examines relationships between the two methods of building energy code compliance, including: • Overall annual energy use based on utility bill analysis by compliance method • Code official work processes with respect to compliance methods • Gaps and issues associated with building code compliance methods • Simulated energy use difference between compliance methods • Code compliance cost as a function of compliance method • Code compliance labeling effectiveness for high performance residences • Getting to net zero energy use and net zero greenhouse gas emissions through high performance code alternatives • Electronic code permitting and compliance alternatives

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2025

Phenotypically anchored transcriptomics across diverse agrichemicals reveals conserved pathways and unique gene expression signatures in zebrafish

Agrichemicals such as herbicides, fungicides, insecticides, and biocides are widely used in agriculture, yet some are associated with adverse effects in humans and the environment. While many of these chemicals have been extensively studied in vitro and are included in the EPA’s ToxCast program, comprehensive in vivo comparisons using RNA sequencing across structurally diverse agrichemicals, in a single screening platform, are lacking. In this study, we examined structurally diverse agrichemicals found in the U.S. Environmental Protection Agency’s (EPA) Toxcast Phase I and II library by statically exposing early life stage zebrafish at 6 h post fertilization (hpf) until 120 hpf at concentrations ranging from 0.25 to 100 µM. Morphological outcomes were assessed at 120 hpf across 10 endpoints, including yolk sac edema, craniofacial malformations, and axis abnormalities. Chemicals that produced robust concentration-response relationships were selected for transcriptomic profiling. For transcriptomic analysis, zebrafish were statically exposed to each chemical and sampled at 48 hpf, prior to the onset of morphological effects observed at 120 hpf. Differential expression analysis identified between 0 and 4,538 differentially expressed genes (DEGs) per chemical, with no clear correlation to morphological severity. Both DEG and co-expression network analyses revealed chemical-specific expression patterns that converged on shared biological pathways, including neurodevelopment and cytoskeletal organization. Key regulatory genes such as mylpfa and krt4 were identified within co-expression modules, suggesting their potential role in conserved toxicity mechanisms. Semantic similarity analysis of enriched gene ontology (GO) terms, when compared to existing datasets, highlighted gaps in the annotation of neurodevelopmental processes, indicating that some in vivo effects may not be fully captured by current curated resources. The results provide new insights into the modes of action of diverse agrichemicals and establish a framework for understanding how agrichemical structure relates to biological function in a vertebrate model.

agrichemical↗

NASA NTRS1978

Nonlinear axisymmetric liquid currents in spherical annuli

A numerical analysis of non-linear axisymmetric viscous flows in spherical annuli of different gap sizes is presented. Only inner sphere was supposed to rotate at a constant angular velocity. The streamlines, lines of constant angular velocity, kinetic energy spectra, and spectra of velocity components are obtained. A total kinetic energy and torque needed to rotate the inner sphere are calculated as functions of Re for different gap sizes. In small-gap annulus nonuniqueness of steady solutions of Navier-Stokes equations is established and regions of different flow regime existences are found. Numerical solutions in a wide-gap annulus and experimental results are used in conclusions about flow stability in the considered range of Re. The comparison of experimental and numerical results shows close qualitative and quantitative agreement.

Astafyeva, N. M.↗

NASA NTRS1992

Evolution of a NASTRAN trainer

The development is traced of a NASTRAN training system. The design and organization of the program is examined, including the static and dynamic modules. A discussion of how user feedback, in the form of questionnaire responses, was used to evaluate and improve the trainer is included. The trainer was used by a number of engineers, who found it to be a versatile low cost tool. It is particularly helpful in bridging the gap from theory to practical application of the finite element method for structural analysis. The program, along with documentation, is available through COSMIC.

Grooms, H. R.↗

NASA NTRS1994

Modelling of eddy currents related to large angle magnetic suspension test fixture

This report presents a preliminary analysis of the mathematical modelling of eddy current effects in a large-gap magnetic suspension system. It is shown that eddy currents can significantly affect the dynamic behavior and control of these systems, but are amenable to measurement and modelling. A theoretical framework is presented, together with a comparison of computed and experimental data related to the Large Angle Magnetic Suspension Test Fixture at NASA Langley Research Center.

Britcher, Colin P.↗

NASA NTRS2017

Security Vulnerability Profiles of Mission Critical Software: Empirical Analysis of Security Related Bug Reports

While some prior research work exists on characteristics of software faults (i.e., bugs) and failures, very little work has been published on analysis of software applications vulnerabilities. This paper aims to contribute towards filling that gap by presenting an empirical investigation of application vulnerabilities. The results are based on data extracted from issue tracking systems of two NASA missions. These data were organized in three datasets: Ground mission IVV issues, Flight mission IVV issues, and Flight mission Developers issues. In each dataset, we identified security related software bugs and classified them in specific vulnerability classes. Then, we created the security vulnerability profiles, i.e., determined where and when the security vulnerabilities were introduced and what were the dominating vulnerabilities classes. Our main findings include: (1) In IVV issues datasets the majority of vulnerabilities were code related and were introduced in the Implementation phase. (2) For all datasets, around 90 of the vulnerabilities were located in two to four subsystems. (3) Out of 21 primary classes, five dominated: Exception Management, Memory Access, Other, Risky Values, and Unused Entities. Together, they contributed from 80 to 90 of vulnerabilities in each dataset.

Goseva-Popstojanova, Katerina↗

NASA NTRS2019

Revolutionizing our Understanding of the Solar System via Sample Return from Mercury

Data from Mariner 10, MESSENGER, and ground-based telescopic observations have facilitated great advancements towards understanding the geochemistry, geology, internal structure, exosphere, and magnetosphere of Mercury. However, there are critical science questions that can be only addressed via examination of a sample in Earth-based laboratories, where numerous highly sensitive analytical measurements are possible. Collecting a sample from the surface of Mercury and bringing it to Earth for in-depth analysis would allow for transformative Solar System science to be conducted, examining aspects of our Solar System such as the evolution of the protoplanetary disk, space weathering on airless bodies, the geochemical behavior of elements at extreme conditions, and the origin and distribution of volatiles across the terrestrial planets. Furthermore, our knowledge of Mercury’s differentiation and geochemical processes, chronology and geologic evolution, tectonism and geomechanical properties, and past and ongoing magnetism would be greatly advanced via analysis of a sample from Mercury. Although there are ample challenges and knowledge gaps associated with sample return from Mercury in terms of both spacecraft requirements and material requirements for curatorial facilities, a sample from the planet would be an invaluable scientific resource for generations to come, enabling the most sophisticated measurements to be brought to bear for decades and helping to truly unlock the mysteries of our Solar System.

Vander Kaaden, Kathleen E.↗

NASA NTRS2021

First Attempt of Global-scale Assimilation of Subdaily Scale Soil Moisture Estimates from CYGNSS and SMAP into a Land Surface Model

Soil moisture performs a key function in the hydrologic process and understanding the global-scale water cycle. However, estimations of soil moisture taken from current sun-synchronous orbit (SSO) satellites are limited in that they are neither spatially nor temporally continuous. This limitation creates discontinuous soil moisture observation from space and hampers our understanding of the fundamental processes that control the surface hydrologic cycle across both time and space domains. Here, we propose to use frequent soil moisture observations from NASA’s constellation of eight micro-satellites called the Cyclone Global Navigation Satellite System(CYGNSS) together with the Soil Moisture Active Passive (SMAP) to assimilate subdaily-scale soil moisture intoa land surface model(LSM). Our results, which are based on triple collocation analysis(TCA), show how current scientific advances in satellite systems can fill previous gaps in soil moisture observations in subdaily scale bypast observations, and eventually adds value to improvements in global scale soil moisture estimates in LSMs. Overall, TCA-based fractional mean square errors (fMSE) of LSM soil moisture are improved by 61% with the synergetic assimilation of CYGNSS data with SMAP soil moisture observations. However, assimilating satellite-based soil moisture over dense vegetation areas can degrade the performance of LSMs as these areas propagate erroneous soil moisture information to LSMs. To our knowledge, this study isthe first global assimilation of GNSS-based soil moisture observations in land surface models.

Hyunglok Kim↗

NASA NTRSDate not supplied

Machine Learning Applications to Metal-Silicate Equilibria and their Insights into Core Formation

An extensive number of studies have experimentally investigated how elements distribute between metal and silicate phases, to better constrain core-mantle chemical equilibrium. Here, we present a new database compiling all (to our knowledge) experimental data on liquid metal-silicate partitioning from 118 peer-reviewed publications. We applied various machine learning techniques to gain further insights into these partitioning equilibria and their dependencies. We performed a network analysis to investigate the relationship between experiments and partition coefficients, which enables visualizing gaps in the experimental dataset and biases related to varying experimental conditions and analytical setup. In addition, semi-empirical thermodynamic models are commonly used to extrapolate these chemical reactions to the wide range of pressure, temperature and compositional conditions of planetary differentiation. These models are based on linear regressions that assume continuous relationship between partition coefficients and experimental variables. Here, we considered random forest regressions, which are algorithms based on ensembles of decision trees and does not consider continuous effects of each variable. The application of this regression significantly improves the prediction of metal-silicate partitioning for several elements including Ni, Si and Cr. We will show how this new approach improves our understanding of elemental exchange between metal and silicate and their implications for the Earth’s core formation.

siderophile element↗

DOE OSTI2022

Physics-informed machine learning assisted uncertainty quantification for the corrosion of dissimilar material joints

Jointing techniques like the Self-Piercing Riveting (SPR), Resistance Spot Welding (RSW) and Rivet-Weld (RW) joints are used for mass production of dissimilar material joints due to their high performance, short cycle time, and adaptability. However, the service life and safety usage of these joints can be largely impacted by the galvanic corrosion due to the difference in equilibrium potentials between the metals with the presence of electrolyte. Here, in this paper, we focus on Al-Fe galvanic corrosion and develop physics-informed machine learning based surrogate model for statistical corrosion analysis, which enables the reliability analysis of dissimilar material joints under corrosion environment. In this study, a physics-based finite element (FE) corrosion model has been developed to simulate the galvanic corrosion between a Fe cathode and an Al anode. Geometric and environmental factors including crevice gap, roughness of anode, conductivity, and the temperature of the electrolyte are investigated. Further, a thorough Uncertainty Quantification (UQ) analysis is conducted for the overall corrosion behavior of the Fe-Al joints. It is found that the electrolyte conductivity has the largest effects on the material loss and needs to be managed closely for better corrosion control. This will help in designing and manufacturing joints with improved corrosion performance.

42 ENGINEERING↗

DOE OSTI2022

Porous condensers can double the efficiency of membrane distillation

Among membrane distillation (MD) configurations, air gap MD (AGMD) has superior energy efficiency at high salinity. However, flooding of the gap prevents optimal thin gap depths as water removal is a challenge. To address these challenges, this work provides the first analysis of efficiency enhancement via porous wicking conductive condensers in MD. To do so, we examined performance with experiments and comprehensive thermo-fluid numerical models; we find that the porous wick condenser significantly improves thermal efficiency, gain output ratio (GOR), and flux. MD experiments show that the porous copper foam improves the thermal efficiency of air gap membrane distillation up to 40 % and water flux up to 144 %. Numerical modeling shows the porous copper foam improves the GOR of membrane distillation in high salinity by 98.7 %, outperforming air gap MD, permeate gap MD, and conductive gap MD. Furthermore, the optimized thickness and permeability of porous condensers significantly help eliminate the risk of flooding in AGMD.

42 ENGINEERING↗

DOE OSTI2020

An automatically curated first-principles database of ferroelectrics

Ferroelectric materials have technological applications in information storage and electronic devices. The ferroelectric polar phase can be controlled with external fields, chemical substitution and size-effects in bulk and ultrathin film form, providing a platform for future technologies and for exploratory research. In this work, we integrate spin-polarized density functional theory (DFT) calculations, crystal structure databases, symmetry tools, workflow software, and a custom analysis toolkit to build a library of known, previously-proposed, and newly-proposed ferroelectric materials. With our automated workflow, we screen over 67,000 candidate materials from the Materials Project database to generate a dataset of 255 ferroelectric candidates, and propose 126 new ferroelectric materials. We benchmark our results against experimental data and previous first-principles results. The data provided includes atomic structures, output files, and DFT values of band gaps, energies, and the spontaneous polarization for each ferroelectric candidate. Finally, we contribute our workflow and analysis code to the open-source python packages atomate and pymatgen so others can conduct analogous symmetry driven searches for ferroelectrics and related phenomena.

36 MATERIALS SCIENCE↗

NASA NTRS1992

SAR backscatter from coniferous forest gaps

A study is in progress comparing Airborne Synthetic Aperture Radar (AIRSAR) backscatter from coniferous forest plots containing gaps to backscatter from adjacent gap-free plots. Issues discussed are how do gaps in the range of 400 to 1600 sq m (approximately 4-14 pixels at intermediate incidence angles) affect forest backscatter statistics and what incidence angles, wavelengths, and polarizations are most sensitive to forest gaps. In order to visualize the slant-range imaging of forest and gaps, a simple conceptual model is used. This strictly qualitative model has led us to hypothesize that forest radar returns at short wavelengths (eg., C-band) and large incidence angles (e.g., 50 deg) should be most affected by the presence of gaps, whereas returns at long wavelengths and small angles should be least affected. Preliminary analysis of 1989 AIRSAR data from forest near Mt. Shasta supports the hypothesis. Current forest backscatter models such as MIMICS and Santa Barbara Discontinuous Canopy Backscatter Model have in several cases correctly predicted backscatter from forest stands based on inputs of measured or estimated forest parameters. These models do not, however, predict within-stand SAR scene texture, or 'intrinsic scene variability' as Ulaby et al. has referred to it. For instance, the Santa Barbara model, which may be the most spatially coupled of the existing models, is not truly spatial. Tree locations within a simulated pixel are distributed according to a Poisson process, as they are in many natural forests, but tree size is unrelated to location, which is not the case in nature. Furthermore, since pixels of a simulated stand are generated independently in the Santa Barbara model, spatial processes larger than one pixel are not modeled. Using a different approach, Oliver modeled scene texture based on an hypothetical forest geometry. His simulated scenes do not agree well with SAR data, perhaps due to the simple geometric model used. Insofar as texture is the expression of biological forest processes, such as succession and disease, and physical ones, such as fire and wind-throw, it contains useful information about the forest, and has value in image interpretation and classification. Forest gaps are undoubtedly important contributors to scene variance. By studying the localized effects of gaps on forest backscatter, guided by our qualitative model, we hope to understand more clearly the manner in which spatial heterogeneities in forests produce variations in backscatter, which collectively give rise to scene texture.

Day, John L.↗

DOE OSTI2023

exRNA-eCLIP intersection analysis reveals a map of extracellular RNA binding proteins and associated RNAs across major human biofluids and carriers

Although the role of RNA binding proteins (RBPs) in extracellular RNA (exRNA) biology is well established, their exRNA cargo and distribution across biofluids are largely unknown. To address this gap, we extend the exRNA Atlas resource by mapping exRNAs carried by extracellular RBPs (exRBPs). This map was developed through an integrative analysis of ENCODE enhanced crosslinking and immunoprecipitation (eCLIP) data (150 RBPs) and human exRNA profiles (6,930 samples). Computational analysis and experimental validation identified exRBPs in plasma, serum, saliva, urine, cerebrospinal fluid, and cell-culture-conditioned medium. exRBPs carry exRNA transcripts from small non-coding RNA biotypes, including microRNA (miRNA), piRNA, tRNA, small nuclear RNA (snRNA), small nucleolar RNA (snoRNA), Y RNA, and lncRNA, as well as protein-coding mRNA fragments. Computational deconvolution of exRBP RNA cargo reveals associations of exRBPs with extracellular vesicles, lipoproteins, and ribonucleoproteins across human biofluids. Overall, we mapped the distribution of exRBPs across human biofluids, presenting a resource for the community.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Towards a NEAMS-based high-fidelity model of the MARVEL reactor

This report outlines the progress of Idaho National Laboratory in developing a high-fidelity and high-resolution model of the Microreactor Applications Research Validation and Evaluation reactor. The model was developed under the Nuclear Energy Advanced Modeling and Simulation microreactor application driver at Idaho National Laboratory. The overarching objective of this activity is the development of a high-fidelity multiphysics MARVEL model using NEAMS tools, and to verify and validate NEAMS tools against MARVEL reference simulation and experimental data, respectively. This is a unique opportunity to conduct multiphysics analysis on a soon-to-be-deployed microreactor. This multiphysics model developed under the NEAMS-funded INL microreactor application driver leverages three single-physics models coupled via the MOOSE’s MultiApp and Transfer systems. The latter systems enable in-memory data transfer between MOOSE-based and MOOSE-wrapped applications. The first single-physics model, that functions as main application, leverages Griffin to model the neutron transport in the core through the discontinuous finite element (DFEM) discrete ordinates solver (SN). Several optimization flags that were developed by the Griffin developer team were beta-tested to enhance the solver’s performance. These include the combined use of using_average_xs and update_averaged_xs_on that enable to avoid expensive on-the-fly cross sections evaluations at each linear iterations in favor of evaluations of the macroscopic cross sections at each Picard iteration. The second single-physics model uses BISON to handle solid heat transfer and asymptotic hydrogen redistribution analysis in the fuel. While the model returns consistent results for the temperature and hydrogen distribution in the fuel, a mismatch was noticed in the calculated temperature in the reflector due to the value of the gap conductance used in our model. Ongoing investigations are being performed to assess the origin of this discrepancy. Finally, the System Analysis Module (SAM) was used to model the flow of the sodium-potassium eutectic in the primary loop. A first verification was also performed showing good agreement in terms of mass flow rate and inlet temperature. All mesh files were generated using the MOOSE Reactor module, removing the need for external meshing tools. Notably, this workscope represents one of the initial applications of the MOOSE Reactor module for modeling highly irregular geometries. The use of the reactor module significantly streamlined the mesh generation process. The full multiphysics mode, that combines all the single physics models, was leveraged to conduct initial steady-state multiphysics simulations to compute power, and temperature distribution in the reactor. Initial testing was performed for transient simulations as well. In this case, the new checkpoint restart capability for eigenvalue calculations was tested showing the capability for streamlined restart of transient calculations. Future work will focus on improving the fidelity of the model by performing comprehensive code-to-code comparisons. For instance, the full-core Griffin neutronics model will be benchmarked against MCNP reference results, that were provided by the MARVEL design team. Additionally, the SAM T/H model will be verified against reference RELAP-5 results for selected accident scenarios. Besides code-to-code verification exercises, the model fidelity will be improved by replacing the single-channel SAM model with a more complex SAM-Pronghorn coupled model, in which the sub-channel capability is deployed to obtain radial temperature resolution in the coolant. This model will be developed in synergy with the NEAMS thermal hydraulics team.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗