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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.
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Poster for presentation at 2025 Photovoltaics Reliability Workshop, hosted by NREL. Poster serves as a review requirement for project.
Accurately predicting the thermomechanical response of buffer–IPyC debonding in TRISO fuel particles requires reliable mechanical property inputs for each coating layer, particularly the normal and shear strengths that influence interlayer delamination and stress concentrations. Micro tensile testing of AGR-2 fuel particles provided experimentally measured normal strengths for the buffer, IPyC, and buffer–IPyC interface; however, shear strength was not measured. As a result, BISON simulations of interface debonding must rely on assumed shear strength values, typically estimated as 20–40% of the measured ultimate tensile strength. This study evaluates how these assumed shear strength values influence cohesive zone model (CZM) predictions of buffer–IPyC separation in AGR 2 TRISO particles. Using micro tensile data from three AGR 2 compacts (2 1 3, 5 1 3, and 6 3 3), BISON simulations were performed with multiple shear strength assumptions to quantify their effect on radial and tangential stress evolution, debonding, and gap propagation. The results show that shear strength is a high sensitivity parameter: increasing the assumed shear strength significantly alters the stress distribution at the buffer–IPyC junction, shifts the predicted debonding location, and changes the extent of partial gap formation. While normal strength controls the initiation of interface separation, shear strength strongly influences the mode mixity of the failure process and the resulting stress concentrations transmitted to the IPyC and SiC layers. These findings highlight a critical gap in current TRISO mechanical characterization. Without experimentally measured shear strength, BISON simulations must rely on approximations that introduce uncertainty into predictions of coating layer integrity and fission product barrier performance. Future fuel qualification campaigns should therefore consider measurement of shear strength at the interlayer interfaces to reduce model uncertainty and improve the fidelity of TRISO fuel performance simulations.
Eutectic alloys, such as Pb-free Bi-Sn-Ag or Sn-Ag-Cu, are essential for their low melting points in solder joints but suffer from brittle intermetallic phases, reducing reliability. Traditional solder design relies on equilibrium phase diagrams, often neglecting the kinetic influence of crystalline anisotropy during solidification. This study hypothesizes that the energetics at the solid-solid-liquid trijunction dictate crystalline facet selection. Using the Al-Al 3 Ni alloy as a model, this project combines atomistic simulations and experimental methods to understand interfacial energies and develop predictive models. This approach aims to mitigate the negative effects of intermetallics, enhancing component reliability in electronic applications.
Molecular structure prediction and homology detection offer promising paths to discovering protein function and evolutionary relationships. However, current approaches lack statistical reliability assurances, limiting their practical utility for selecting proteins for further experimental and in-silico characterization. To address this challenge, we introduce a statistically principled approach to protein search leveraging principles from conformal prediction, offering a framework that ensures statistical guarantees with user-specified risk and provides calibrated probabilities (rather than raw ML scores) for any protein search model. Our method (1) lets users select many biologically-relevant loss metrics (i.e. false discovery rate) and assigns reliable functional probabilities for annotating genes of unknown function; (2) achieves state-of-the-art performance in enzyme classification without training new models; and (3) robustly and rapidly pre-filters proteins for computationally intensive structural alignment algorithms. Our framework enhances the reliability of protein homology detection and enables the discovery of uncharacterized proteins with likely desirable functional properties.
Surface thermal features, most notably hot springs and geysers are increasingly being recognized for their importance to ecosystems, indigenous cultures, and in some cases agriculture, recreation, and tourism. Geothermal project development poses a potential risk to these natural features but current regulatory requirements for assessing and managing these risks during exploration, permitting and monitoring are somewhat inconsistent and unpredictable across different geothermal fields. This has resulted in uncertainty and increases in exploration risk for geothermal energy developers that have led to costly project delays, cancellations, or hesitation to commit. Varying regulatory requirements may also influence public perception, fostering confusion, distrust and ultimately opposition to geothermal projects, further contributing to project delays or cancellations. At a time when there is an increasing urgency for reliable baseload clean energy, geothermal is a net-zero, renewable solution that additionally provides access to more equitable and environmentally just clean power. Continued integration of geothermal energy into the national energy roadmap can be facilitated through consistent and predictable permitting, providing regulators the framework they need, developers a clear path forward, and transparency that the public deserves. This project, currently in its beginning phases, seeks to address this important issue by providing a technical basis from which to build a preliminary protocol for assessing and managing potential impacts from new or existing geothermal energy projects to surface thermal features and their associated ecosystems. Development of this preliminary protocol will be informed by (1) a literature review of well-documented case studies in the western U.S. and New Zealand to understand the range of conditions that exemplify geothermal-surface thermal systems; (2) development of generic illustrative conceptual-numerical models to quantify, understand, and predict the first-order controls (e.g., pressure and permeability) on surface flows; and (3) additional independent and scientifically rigorous evaluations of geothermal-surface thermal system case studies from the Basin and Range Province that incorporate publicly available data as well as data provided by industry through data-sharing agreements. Learning from the successes of the process used to develop the Induced Seismicity Management Protocol (ISMP), we ultimately aim to use these initial efforts as a springboard for establishing a surface thermal feature management working group that will work collaboratively to finalize the protocol as well as co-create recommended best practices for implementation. We envision that the working group will primarily be composed of representatives from regulatory entities, government agencies, Tribes, academia, national laboratories, and industry, and will include early and regular engagement with community organizations and environmental groups. This will help ensure broad acceptance and implementation of the protocol, which will facilitate a more consistent, predictable, and standardized regulatory process, and help to ensure that geothermal energy continues to provide a reliable source of clean energy, and a pathway to achieving greater energy equity in the U.S.
Grid-connected power electronic systems require timely and reliable fault detection to prevent equipment damage and reduce downtime. This paper presents a forecasting-based anomaly detection pipeline that decomposes voltage and current measurements into intrinsic mode functions (IMFs) using empirical mode decomposition (EMD), then trains a causal temporal convolutional network (TCN) on normal-operation IMF data to predict short-horizon future dynamics. Deviations between forecasts and observations are summarized as reliability-weighted residual scores and thresholded per sensor using robust statistics with temporal persistence constraints to suppress false positives. To reduce runtime, EMD is performed on downsampled signals for detection, while raw-rate EMD is applied only within a short region of interest for high-frequency interpretability near detected events. Results on a simulated grid-connected converter system demonstrate that IMF-domain forecasting improves anomaly separability relative to raw-signal forecasting and provides interpretable evidence of faults across decomposition channels.
The rapid changes occurring in the polar regions require an improved understanding of the processes that are driving these changes. At the same time, increased human activities such as marine navigation, resource exploitation, aviation, commercial fishing, and tourism require reliable and relevant weather information. One of the primary goals of the World Meteorological Organization's Year of Polar Prediction (YOPP) project is to improve the accuracy of numerical weather prediction (NWP) at high latitudes. During YOPP, two Canadian “supersites” were commissioned and equipped with new ground-based instruments for enhanced meteorological and system process observations. Additional pre-existing supersites in Canada, the United States, Norway, Finland, and Russia also provided data from ongoing long-term observing programs. These supersites collected a wealth of observations that are well suited to address YOPP objectives. In order to increase data useability and station interoperability, novel Merged Observatory Data Files (MODFs) were created for the seven supersites over two Special Observing Periods (February to March 2018 and July to September 2018). All observations collected at the supersites were compiled into this standardized NetCDF MODF format, simplifying the process of conducting pan-Arctic NWP verification and process evaluation studies. This paper describes the seven Arctic YOPP supersites, their instrumentation, data collection and processing methods, the novel MODF format, and examples of the observations contained therein. MODFs comprise the observational contribution to the model intercomparison effort, termed YOPP site Model Intercomparison Project (YOPPsiteMIP). All YOPPsiteMIP MODFs are publicly accessible via the YOPP Data Portal (Whitehorse: https://doi.org/10.21343/a33e-j150, Huang et al., 2023a; Iqaluit: https://doi.org/10.21343/yrnf-ck57, Huang et al., 2023b; Sodankylä: https://doi.org/10.21343/m16p-pq17, O'Connor, 2023; Utqiagvik: https://doi.org/10.21343/a2dx-nq55, Akish and Morris, 2023c; Tiksi: https://doi.org/10.21343/5bwn-w881, Akish and Morris, 2023b; Ny-Ålesund: https://doi.org/10.21343/y89m-6393, Holt, 2023; and Eureka: https://doi.org/10.21343/r85j-tc61, Akish and Morris, 2023a), which is hosted by MET Norway, with corresponding output from NWP models.
As the world increasingly seeks low-carbon energy solutions, solar power emerges as the most abundant resource on our planet. However, the challenge of effectively harnessing this energy is crucial in the coming years. Solar energy applications such as photovoltaics, solar heating and cooling, and concentrating solar power use different technologies to capitalize on sunlight. Each system has unique capabilities and requirements, underscoring the need for reliable information about solar resources across diverse installations, from residential rooftops to large-scale power plants. This is especially important for substantial projects, often exceeding $1 billion in construction costs. Before embarking on such ventures, it is imperative to obtain accurate data concerning solar resource quality and reliability at specific sites. Developers require detailed historical information, including seasonal, daily, hourly, and, ideally, subhourly variability to effectively predict a power plant's annual performance. Without these vital data, financial analyses fall short. Moreover, with the growing adoption of distributed photovoltaics, integrating these generation sources becomes critical to maintaining grid reliability and stability. By accurately forecasting generation patterns, utilities and system operators can facilitate greater integration of solar energy, thus ensuring the operational stability of the grid. The complexity and importance of these issues have prompted the foremost experts in the field to collaborate under the auspices of the International Energy Agency's (IEA's) Photovoltaic Power Systems Programme (PVPS) Task 16 to publish this handbook, which summarizes state-of-the-art information about all these topics. The efforts focus on providing reliable data and insights that can help shape our investments in solar energy and drive a sustainable future.
Clinical inhibition and genetic variation of the Breast Cancer Resistance Protein (BCRP/ABCG2) efflux transporter can significantly influence drug exposure, highlighting the need for reliable BCRP functional biomarkers. This study aimed to identify and evaluate biomarkers predictive of BCRP function in humans. A comprehensive analysis of metabolomic genome‐wide association studies (mGWAS) was conducted to discover potential BCRP biomarkers, followed by evaluation inin vitrotransporter assays and a clinical drug–drug interaction (DDI) study. Across multiple mGWAS datasets, plasma concentrations of three herbicide derivatives—4‐hydroxychlorothalonil (4HC), 3‐bromo‐5‐chloro‐2,6‐dihydroxybenzoic acid (BCDBA), and 3,5‐dichloro‐2,6‐dihydroxybenzoic acid (DCDBA)—were significantly elevated (P < 5E‐8) in individuals carrying reduced functionABCG2polymorphisms. These compounds were confirmed as novel BCRP substrates via transporter uptake assays and selected for clinical evaluation alongside riboflavin, a known BCRP substrate and potential BCRP biomarker. In a DDI study with 11 healthy subjects, eltrombopag, a BCRP inhibitor, increased rosuvastatin concentrations by approximately twofold (P = 0.002). No significant changes in the plasma concentrations of organic anion transporting polypeptide 1B (OATP1B) biomarkers (CP‐I and CP‐III) or potential BCRP biomarkers (4HC, BCDBA, DCDBA, or riboflavin) were observed. Notably, two subjects were heterozygous carriers for theABCG2p.Q141K variant and exhibited significantly higher baseline concentrations of 4HC (P = 0.004) and BCDBA (P = 0.0003), consistent with reduced BCRP function. These findings suggest that 4HC and BCDBA are promising biomarkers for baseline BCRP function in specific populations, such as those harboring reduced function genetic polymorphisms, but do not appear suitable for detecting acute BCRP inhibition.
The transition to active distribution grids with real-time monitoring and control depends on the proliferation of advanced communication networks and devices. This paradigm shift towards a cyber-physical architecture also introduces new vulnerabilities for adversaries to exploit and launch sophisticated cyber-physical attacks targeting grid observability. Current research highlights the challenges in distinguishing attacks on voltage phasor or nodal injection measurements and isolating multi-source attack locations in a multiphase distribution grid. The attack detection and localization methods in literature face accuracy issues, applications across diverse attack scenarios, or scalability limits. Here, to bridge these gaps, this paper proposes a distributed Voltage Inference framework for real-time detection and localization of cyber-physical attacks, addressing scalability, adaptability, and accuracy challenges in state-of-the-art methods. The proposed methodology leverages the distributed nature of the Voltage Inference framework through a two-step process of prediction and correction, together with a tractable graph partitioning approach, providing a reliable solution to identify compromised measurement sources and facilitate isolation. Extensive testing on IEEE 13 and 123-node distribution feeders underscores the algorithm’s efficacy, enhancing the security and resilience of active distribution grids against evolving cyber threats. Additionally, Hardware-in-the-Loop (HIL) implementation validates the proposed strategy’s practical applicability in real-world scenarios.
Driven by the urgent demand for efficient cooling in microelectronics and advanced thermal management systems, difluoromethane (R32/CH 2 F 2 ) has emerged as a promising candidate owing to its favorable thermophysical properties, including high heat transfer efficiency and low viscosity. While bulk properties such as density, viscosity, and thermal conductivity have been widely studied, interfacial properties, including surface tension and interfacial thickness, remain comparatively underexplored, despite their importance in phase-transition dynamics. Here, we perform molecular dynamics (MD) simulations from 180 to 300 K using an optimized transferable force field for fluoropropenes with enhanced electrostatics to assess both bulk and interfacial behavior of R32. Simulations reproduced density within ±2.1%, viscosity within 3.05%, and thermal conductivity within 7.41% of NIST reference data. Heat capacities (C p and C v ) were predicted within 5%. For interfacial properties, surface tension trends were reproduced within 13.58% deviation, and the vapor–liquid coexistence curve closely matched reference data, yielding a critical temperature of 345.7 K (1.6% deviation) and a critical density of 0.397 g/cm 3 (6.4% deviation). Importantly, the vapor–liquid interface exhibited pronounced temperature-dependent broadening across the 180–290 K range. This behavior correlates with increasing molecular kinetic energy, reduction in intermolecular cohesive interactions, and a progressive loss of preferential dipole alignment, which collectively enhance thermal fluctuation amplitudes at elevated temperatures. These validated results provide predictive molecular-level insights, particularly for interfacial properties that remain less characterized. By reducing property prediction errors in key parameters such as critical temperature, this work provides reliable inputs for heat-exchanger and system models. Such correlations can support optimized component sizing, improved performance, and reduced refrigerant charge. Beyond R32, the methodology offers a transferable framework for blended and next-generation low-GWP refrigerants, contributing to sustainable thermal management aligned with the 2027 EU F-Gas regulation and 2030 Kigali Amendment.
Abstract Calibrating land surface models and accurately quantifying their uncertainty are crucial for improving the reliability of simulations of complex environmental processes. This, in turn, advances our predictive understanding of ecosystems and supports climate‐resilient decision‐making. Traditional calibration methods, however, face challenges of high computational costs and difficulties in accurately quantifying parameter uncertainties. To address these issues, we develop a diffusion‐based uncertainty quantification (DBUQ) method. Unlike conventional generative diffusion methods, which are computationally expensive and memory‐intensive, DBUQ innovates by formulating a parameterized generative model and approximates this model through supervised learning, which enables quick generation of parameter posterior samples to quantify its uncertainty. DBUQ is effective, efficient, and general‐purpose, making it suitable for site‐specific ecosystem model calibration and broadly applicable for parameter uncertainty quantification across various earth system models. In this study, we applied DBUQ to calibrate the Energy Exascale Earth System Model land model at the Missouri Ozark AmeriFlux forest site. Results indicated that DBUQ produced accurate parameter posterior distributions similar to those from Markov Chain Monte Carlo sampling but with 30 times less computing time. This significant improvement in efficiency suggests that DBUQ can enable rapid, site‐level model calibration at a global scale, enhancing our predictive understanding of climate impacts on terrestrial ecosystems.
This project develops a Bayesian optimization approach to extracting insights from Z Machine experimental data to determine if and how these insights can be used to extrapolate to a larger facility. The primary goal is to address the scientific challenge of informing how confidently experimental conditions can be predicted on a next generation facility, the design of which requires the reliable extrapolation of current high energy density technologies to regimes yet unobserved, except by costly high-fidelity computational models. Maximizing the use of presently available data and understanding how it informs future endeavors is critically important to enable transformative pulsed power and the science of extreme conditions. We explore a Bayesian optimization approach to experimental design which combines information theory, experimental data, and computational modeling to explore how information gain can be maximized.
Advanced condition monitoring (ACM) technologies, such as digital twins, are innovative strategies designed to provide real-time health insights, including the remaining useful life of components. The primary goal of ACM is to predict and alert operators to potential functional failures before they occur. ACM systems achieve this by integrating predictive models with various sensor instrumentation, analog-to-digital converters, data warehouses, and data pre-processors. These sensor and instrumentation systems (SIS) are essential for forming a comprehensive understanding of component conditions and ensuring the predictive success of ACM programs. Introducing new technologies like ACM involves varying degrees of risk that can impact plant reliability. Therefore, risk mitigation should be commensurate with the performance and reliability of the developed technology, following a risk-informed graded approach (RIGA). Establishing a RIGA process requires a clear understanding of the hazards and reliability of all subsystems, including their interdependencies and potential impacts on the overall system. Given the critical role of SIS in ACM, this work reviews hazard identification and reliability quantification methods for SIS. It also considers these methods' implications when developing a RIGA process for ACM.
There is a series of Python and bash scripts to parse genomics datasets used to evaluate the coevolution of gene families and the feature importance of gene families using an SVM classifier. - Cover analysis: takes a list of single-copy genes in a set of genomes, aligns and builds the gene trees to determine if two gene families have a signature of covariation with one another. It parses the files to run phykit cover script described here: https://jlsteenwyk.com/PhyKIT/usage/index.html - SVM-classifier: This Python script is an SVM-based genomic classifier designed for biological data analysis. It combines machine learning with feature selection to identify important genomic markers and classify biological samples. Core Functionality: The script uses Support Vector Machines from scikit-learn to classify genomic data, incorporating SelectKBest for automated feature selection and leave-one-out cross-validation for performance assessment. It operates in multiple modes: feature ranking, optimal combination discovery, and sample prediction. Primary Applications: Genomic sample classification and biomarker discovery Feature importance analysis in high-dimensional biological datasets Prediction of sample categories based on genomic profiles Research applications requiring robust classification of biological data Key Advantages: High-dimensional handling: SVMs excel with genomic data's typical high feature-to-sample ratios Integrated feature selection: Reduces noise and computational overhead while identifying key markers Probability estimation: Provides confidence scores essential for biological interpretation Validation robustness: Leave-one-out cross-validation ensures reliable performance metrics Operational flexibility: Multiple analysis modes support different research phases from exploration to prediction
Graphene-based nanostructures hold immense potential as strong and lightweight materials, however, their mechanical properties such as modulus and strength are difficult to fully exploit due to challenges in atomic-scale engineering. This study presents a database of over 2,000 pristine and defective nanoscale CNT bundles and other graphitic assemblies, inspired by microscopy, with associated stress–strain curves from reactive molecular dynamics (MD) simulations using the reactive INTERFACE force field (IFF-R). These 3D structures, containing up to 80,000 atoms, enable detailed analyses of structure-stiffness-failure relationships. By leveraging the database and physics- and chemistry-informed machine learning (ML), accurate predictions of elastic moduli and tensile strength are demonstrated at speeds 1,000 to 10,000 times faster than efficient MD simulations. Hierarchical Graph Neural Networks with Spatial Information (HS-GNNs) are introduced, which integrate chemistry knowledge. HS-GNNs as well as extreme gradient boosted trees (XGBoost) achieve forecasts of mechanical properties of arbitrary carbon nanostructures with only 3 to 6% mean relative error. The reliability equals experimental accuracy and is up to 20 times higher than other ML methods. Predictions maintain 8 to 18% accuracy for large CNT bundles, CNT junctions, and carbon fiber cross-sections outside the training distribution. The physics- and chemistry-informed HS-GNN works remarkably well for data outside the training range while XGBoost works well with limited training data inside the training range. The carbon nanostructure database is designed for integration with multimodal experimental and simulation data, scalable beyond 100 nm size, and extendable to chemically similar compounds and broader property ranges. The ML approaches have potential for applications in structural materials, nanoelectronics, and carbon-based catalysts.
Abstract Diagnosing lithium-ion battery health and predicting future degradation is essential for driving design improvements in the laboratory and ensuring safe and reliable operation over a product’s expected lifetime. However, accurate battery health diagnostics and prognostics is challenging due to the unavoidable influence of cell-to-cell manufacturing variability and time-varying operating circumstances experienced in the field. Machine learning approaches informed by simulation, experiment, and field data show enormous promise to predict the evolution of battery health with use; however, until recently, the research community has focused on deterministic modeling methods, largely ignoring the cell-to-cell performance and aging variability inherent to all batteries. To truly make informed decisions regarding battery design in the lab or control strategies for the field, it is critical to characterize the uncertainty in a model’s predictions. After providing an overview of lithium-ion battery degradation, this paper reviews the current state-of-the-art probabilistic machine learning models for health diagnostics and prognostics. Details of the various methods, their advantages, and limitations are discussed in detail with a primary focus on probabilistic machine learning and uncertainty quantification. Last, future trends and opportunities for research and development are discussed.
Electric polarization in the absence of an externally applied electric field is a key property of polar materials, but the standard interpolation-based ab initio approach to compute polarization differences within the modern theory of polarization presents challenges for automated high-throughput calculations. Berry flux diagonalization [J. Bonini et al., Phys. Rev. B 102, 045141 (2020)] has been proposed as an efficient and reliable alternative, though it has yet to be widely deployed. Here, we assess Berry flux diagonalization using ab initio calculations of a large set of materials, introducing and validating heuristics that ensure branch alignment with a minimal number of intermediate interpolated structures. Our automated implementation of Berry flux diagonalization succeeds in cases where prior interpolation-based workflows fail due to band-gap closures or branch ambiguities. Benchmarking with ab initio calculations of 176 candidate ferroelectrics, we demonstrate the efficacy of the approach on a broad range of insulating materials and obtain accurate effective polarization values with fewer interpolated structures than prior automated interpolation-based workflows. Our real-space heuristics that can predict gauge stability a priori from ionic displacements enable a general automated framework for reliable polarization calculations and efficient high-throughput screening of chemically and structurally diverse polar insulators. These results establish Berry flux diagonalization as a robust and efficient method to compute the effective polarization of solids and to accelerate the data-driven discovery of functional polar materials.