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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Characterizing skyrmion flow phases with principal component analysis

Principal component analysis (PCA) is a powerful method that can identify patterns in large, complex data sets by constructing low-dimensional order parameters from higher-dimensional feature vectors. There are increasing efforts to use space-and-time-dependent PCA to detect transitions in nonequilibrium systems that are difficult to characterize with equilibrium methods. Here, we demonstrate that feature vectors incorporating the position and velocity information of driven skyrmions moving through random disorder permit PCA to resolve different types of disordered skyrmion motion as a function of driving force and the ratio of the Magnus force to the dissipation. Since the Magnus force creates gyroscopic motion and a finite Hall angle, skyrmions can exhibit a greater range of flow phases than what is observed in overdamped driven systems with quenched disorder. We show that in addition to identifying previously known skyrmion flow phases, PCA detects several additional phases, including different types of channel flow, moving fluids, and partially ordered states. Guided by the PCA analysis, we further characterize the disordered flow phases to elucidate the different microscopic dynamics and show that the changes in the PCA-derived order parameters can be connected to features in bulk transport measures, including the transverse and longitudinal velocity-force curves, differential conductivity, topological defect density, and changes in the skyrmion Hall angle as a function of drive. We discuss how asymmetric feature vectors can be used to improve the resolution of the PCA analysis, and how this technique can be extended to find disordered phases in other nonequilibrium systems with time-dependent dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Modeling MTS pyrolysis and SiC deposition kinetics using principal component analysis and neural networks

Accurate chemical kinetics modeling is crucial for improving the efficiency of chemical processing and synthesis of ceramic matrix composites. Detailed kinetic models are computationally expensive due to the large number of transported chemical species, while the simplified physics-based models, such as single-step global mechanisms, are efficient but often overlook key chemical intermediates and pathways. Recent deep learning approaches promise accurate and cost-effective models. Yet, they require additional closures for the transported nonlinear latent variables, complicating integration with existing solvers. In this work, we develop a hybrid linear—nonlinear reduced model for silicon carbide deposition from methyltrichlorosilane precursor by combining principal component analysis (PCA) and autoencoder (AE) neural network (NN) approaches. PCA is used to identify a smaller set of linear transport variables, enabling direct reuse of conventional transport solvers. NNs then reconstruct the full chemical state from these reduced variables. We demonstrate the method on a chemical vapor deposition reactor—comprising a gas-phase pyrolysis plug flow reactor and a heterogeneous surface reactor—over a wide range of temperatures, pressures, and residence times. Our PCA–AE model achieves high accuracy with only five transported scalars, achieving an eightfold cost reduction compared to detailed mechanisms, in both a priori (using data from the test set only) and a posteriori (coupled with a differential equation solver). In conclusion, notable errors arise primarily near training domain boundaries and for long residence times, indicating the need for domain shift indicators and better long-horizon predictions in future reduced chemistry model development.

autoencoder neural networks↗
DOE OSTI2024

Extrapolation of Type Ia Supernova Spectra into the Near-infrared Using Principal Component Analysis

Abstract We present a method of extrapolating the spectroscopic behavior of Type Ia supernovae (SNe Ia) in the near-infrared (NIR) wavelength regime up to 2.30 μ m using optical spectroscopy. Such a process is useful for accurately estimating K-corrections and other photometric quantities of SNe Ia in the NIR. A principal component analysis is performed on data consisting of Carnegie Supernova Project I & II optical and NIR FIRE spectra to produce models capable of making these extrapolations. This method differs from previous spectral template methods by not parameterizing models strictly by photometric light-curve properties of SNe Ia, allowing for more flexibility of the resulting extrapolated NIR flux. A difference of around −3.1% to −2.7% in the total integrated NIR flux between these extrapolations and the observations is seen here for most test cases including Branch core-normal and shallow-silicon subtypes. However, larger deviations from the observation are found for other tests, likely due to the limited high-velocity and broad-line SNe Ia in the training sample. Maximum-light principal components are shown to allow for spectroscopic predictions of the color-stretch light-curve parameter, s BV , within approximately ±0.1 units of the value measured with photometry. We also show these results compare well with NIR templates, although in most cases the templates are marginally more fitting to observations, illustrating a need for more concurrent optical+NIR spectroscopic observations to truly understand the diversity of SNe Ia in the NIR.

Astronomy & Astrophysics↗
DOE OSTI2024

Model orthogonalization and Bayesian forecast mixing via principal component analysis

One can improve predictability in the unknown domain by combining forecasts of imperfect complex computational models using a Bayesian statistical machine learning framework. In many cases, however, the models used in the mixing process are similar. In addition to contaminating the model space, the existence of such similar, or even redundant, models during the multimodeling process can result in misinterpretation of results and deterioration of predictive performance. In this paper we describe a method based on the principal component analysis that eliminates model redundancy. We show that by adding model orthogonalization to the proposed Bayesian model combination framework, one can arrive at better prediction accuracy and reach excellent uncertainty quantification performance.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Using principal component analysis to distinguish different dynamic phases in superconducting vortex matter

Vortices in type-II superconductors driven over random disorder are known to exhibit a remarkable variety of distinct nonequilibrium dynamical phases that arise owing to the competition between vortex-vortex interactions, the quenched disorder, and the drive. These include pinned states, elastic flows, plastic or disordered flows, and dynamically reordered moving crystal or moving smectic states. The plastic flow phases can be particularly difficult to characterize since the flows are strongly disordered. Here, we perform principal component analysis (PCA) on the positions and velocities of vortex matter moving over random disorder for different disorder strengths and drives. We find that PCA can distinguish the known dynamic phases as well as or better than previous measures based on transport signatures or topological defect densities. In addition, PCA recognizes distinct plastic flow regimes, a slowly changing channel flow and a moving amorphous fluid flow, that do not produce distinct signatures in the standard measurements. In conclusion, our results suggest that this position and velocity-based PCA approach could be used to characterize dynamic phases in a broader class of systems that exhibit depinning and nonequilibrium phase transitions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Identifying Nuclear Data Correlated Through Predicting Bias in Integral Experiments via Applying Principal Component Analysis to Random Forest

ABSTRACT Nuclear data (ND) are the input data for neutron‐transport simulations to answer questions related to nuclear technologies. Subsets of ND, here > 20,000 data points, are validated with respect to thousands of criticality experiments that represent various applications on a small scale. The aim of validation with these experiments is to find errors in ND or methods. The key challenge here is that several hundreds of ND are used to simulate one integral value. Hence, one cannot clearly identify what ND are leading to bias in criticality measurements. In fact, a mistake in one nuclear‐data observable can be compensated with an error in another, and the predicted criticality value would still be predicted in agreement with experimental data. Random forest (RF) was previously employed to predict bias in criticality measurements using sensitivities of simulated criticality experiments to ND. The SHapley Additive exPlanations (SHAP) metric was then applied to attribute the importance of each ND experiment and observable to bias prediction. This, however, did not highlight what ND were jointly related to predicting bias. This is important as it could inform us about where compensating errors in ND could hide. We tackle this shortcoming here by first decomposing the ND sensitivities to integral‐experiment simulations into principal components. Then we use principal component projections to predict bias via the RF and SHAP. The SHAP values and principal components are employed to reconstruct detailed SHAP values for each ND observable. We demonstrate that these extended SHAP bias predictions are more robust, less noisy, and more efficient. In addition, we show that this approach accounts for covariance in ND sensitivities and automates the identification of where compensating errors could hide in ND.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

An evaluation of air quality in major urban areas of India

Rapid economic growth and burgeoning population have contributed to enhanced levels of PM 2.5 concentrations in urban regions of India. Evaluation of ambient air quality facilitates the assessment of effectiveness of emission control measures and early identification of new sources. This study provides a comprehensive statistical analysis of PM 2.5 concentrations in key urban areas across India, including Delhi, Kolkata, Mumbai, Chennai, Hyderabad, and several regional centers. Data from 2017 to 2023 was analyzed using trend analysis, cluster analysis, principal component analysis, and geostatistical interpolation to understand spatiotemporal variations and sources. The analysis reveals significant differences in spatial distribution of PM 2.5 concentrations with high annual averages in urban regions in Indo-Gangetic plain (82–123 μg m −3 ) and relatively lower concentrations (29–46 μg m −3 ) in southern urban areas of Kerala, Tamil Nadu and Andhra Pradesh. Delhi state had the highest 24-averaged PM 2.5 concentrations (112 μg m −3 ) followed by urban regions in Uttar Pradesh, Bihar and West Bengal (94 μg m −3 ). Trend analysis from 2017 to 2023 revealed an overall 2.5% decline in site-wide PM2.5 concentrations, with the exception of Ludhiana, which exhibited a consistent annual increase of 10%. Principal component analysis (PCA) attributes 30% of the variance to wintertime emissions, 13% to biomass burning, and 18% to the regional haze in the northern Indo-Gangetic Plain. Different analyses clearly demonstrates the contribution of biomass burning to pollution in Delhi and surrounding cities. Transboundary pollution to Kolkata is likely from the highly polluted region in Indo-Gangetic Plain. Coastal cities of Mumbai and Chennai has relatively lower pollution attributed to the influence of sea breeze dilution, with mostly local contribution and some potential transport from upwind industry clusters. Hyderabad also has local contribution due to high density of vehicular traffic and local small industries. This study shows that mitigation efforts targeting clusters of regions should be undertaken to curb the high PM2.5 pollution. Policy measures should be implemented both at local and the intra-state level to address shared sources and transport of pollution.

Hysplitbacktrajectories↗
DOE OSTI2025

Uncertainty Quantification for Smooth Functional Data with Application to Material Properties

This document outlines a method for processing functional output (i.e., curves) for the ultimate purpose of sampling curves under specified input conditions for use in modeling and simulation uncertainty quantification (UQ) studies. A set of benchmark curves sufficiently representative of the relevant scenario(s) being simulated are provided to the process and formatted as described in Section 1. Principal Component Analysis (PCA) is utilized to discover the components of uncertainty in the benchmark curves and is outlined in Section 2. Section 3 describes the application of uncertainty quantification to the PCA results for the purpose of sampling curves to be used in UQ analysis. Section 4 applies these techniques to an example benchmark dataset. Concluding remarks are provided in the final section.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Combining ToF‐SIMS and Multivariate Analysis to Resolve Active Sites on Ni‐Based HER Catalysts

Unambiguous identification of active sites in heterogeneous catalysis remains a major challenge, particularly for materials with ultrathin, chemically mixed surface layers. Here, we demonstrate a generalizable approach that combines time-of-flight secondary ion mass spectrometry (ToF-SIMS) with multivariate statistical analysis (principal component analysis [PCA] and multivariate curve resolution [MCR]) to resolve catalytically relevant motifs at the nanoscale. Using Ni electrodes as a model system, PCA distinguished hydroxide-enriched domains from oxide- and metal-rich regions, while MCR decomposed depth profiles and 3D images into hydroxide, oxide, and metallic layers with nanometer resolution. A unique secondary-ion fragment, NiO 3 H 3 − (m/z 108.94), emerged as a marker of hydroxide-rich environments and correlated with hydrogen evolution reaction (HER) activity across a series of Ni electrodes. Complementary density functional theory (DFT) calculations revealed that Ni(OH) 2 clusters adjacent to metallic Ni offer the most favorable water dissociation energetics, establishing the structural origin of the marker. While illustrated here for Ni-based HER, this workflow provides a broadly applicable framework to isolate and rank near-surface patterns that govern catalytic activity, thereby extending ToF-SIMS from a qualitative probe to a predictive tool for active site identification.

HER active sites↗
DOE OSTI2024

Time series methods for the analysis of soundscapes and other cyclical ecological data

Biodiversity monitoring has entered an era of ‘big data’, exemplified by a near-continuous collection of sounds, images, chemical and other signals from organisms in diverse ecosystems. Such data streams have the potential to help identify new threats, assess the effectiveness of conservation interventions, as well as generate new ecological insights. However, appropriate analytical methods are often still missing, particularly with respect to characterizing cyclical temporal patterns. Here, we present a framework for characterizing and analysing ecological responses that represent nonstationary, complex temporal patterns and demonstrate the value of using Fourier transforms to decorrelate continuous data points. In our example, we use a framework based on three approaches (spectral analysis, magnitude squared coherence, and principal component analysis) to characterize differences in tropical forest soundscapes within and across sites and seasons in Gabon. By reconstructing the underlying, cyclic behaviour of the soundscape for each site, we show how one can identify circadian patterns in acoustic activity. Soundscapes in the dry season had a complex diel cycle, requiring multiple harmonics to represent daily variation, while in the wet season there was less variance attributable to the daily cyclic patterns. Our framework can be applied to most continuous, or near-continuous ecological data collected at a fine temporal resolution, allowing ecologists to explore patterns of temporal autocorrelation at multiple levels for biologically meaningful trends. Such methods will become indispensable as biological big data are used to understand the impact of anthropogenic pressures on biodiversity and to inform efforts to mitigate them.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Using the optimal combined index weight ratio to improve the probability of anomaly detection in big area additive manufacturing

Big Area Additive Manufacturing (BAAM) of composites requires significant time, energy, and material, so it is critical to reduce production inefficiencies to make functional parts without multiple iterations. Statistical process control coupled with Principal Component Analysis (PCA) is a powerful technique that provides a quick, computationally inexpensive, and intuitive way for operators to detect defects that form in a manufacturing process without massive datasets. Recently, a combined index that is a weighted sum of the Hotelling's T 2 and squared residual error statistics has been proposed that can be monitored in one chart, improving interpretation accuracy and simplicity. However, the literature does not offer a formal method to optimise the weights. Here, we introduce two new approaches to the traditional weight selection approach using simulated and BAAM image data. Approach 1 uses a theoretically motivated optimum inspired by probabilistic principal component analysis. Approach 2 systematically varies the ratio of the weights to find the optimum. We show that approach 1 delivers optimal anomaly detection performance in select cases while approach 2 fares better in practice. Surprisingly, we also show that choosing a more complex PCA model has a minimal negative impact on anomaly detection performance compared to a more simplistic model.

3-dimensional printing↗
DOE OSTI2024

DESI Emission-line Galaxies: Unveiling the Diversity of [O II ] Profiles and Its Links to Star Formation and Morphology

We study the [O II ] profiles of emission-line galaxies (ELGs) from the Early Data Release of the Dark Energy Spectroscopic Instrument (DESI). To this end, we decompose and classify the shape of [O II ] profiles with the first two eigenspectra derived from principal component analysis. Our results show that DESI ELGs have diverse line profiles, which can be categorized into three main types: (1) narrow lines with a median width of ∼50 km s −1 , (2) broad lines with a median width of ∼80 km s −1 , and (3) two redshift systems with a median velocity separation of ∼150 km s −1 , i.e., double-peak galaxies. To investigate the connections between the line profiles and galaxy properties, we utilize the information from the COSMOS data set and compare the properties of ELGs, including star formation rate (SFR) and galaxy morphology, with the average properties of reference star-forming galaxies with similar stellar mass, sizes, and redshifts. Our findings show that, on average, DESI ELGs have a higher SFR and more asymmetrical/disturbed morphology than the reference galaxies. Moreover, we uncover a relationship between the line profiles, the excess SFR, and the excess asymmetry parameter, showing that DESI ELGs with broader [O II ] line profiles have more disturbed morphology and higher SFR than the reference star-forming galaxies. Finally, we discuss possible physical mechanisms giving rise to the observed relationship and the implications of our findings on the galaxy clustering measurements, including the halo occupation distribution modeling of DESI ELGs and the observed excess velocity dispersion of the satellite ELGs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Uncertainty Quantification and Sensitivity Analysis of Low-Dimensional Manifold via Co-Kurtosis PCA in Combustion Modeling

For multi-scale multi-physics applications e.g., the turbulent combustion code Pele, robust and accurate dimensionality reduction is crucial to solving problems at exascale and beyond. A recently developed technique, Co-Kurtosis based Principal Component Analysis (CoK-PCA) which leverages principal vectors of co-kurtosis, is a promising alternative to traditional PCA for complex chemical systems. To improve the effectiveness of this approach, we employ Artificial Neural Networks for reconstructing thermo-chemical scalars, species production rates, and overall heat release rates corresponding to the full state space. Our focus is on bolstering confidence in this deep learning based non-linear reconstruction through Uncertainty Quantification (UQ) and Sensitivity Analysis (SA). UQ involves quantifying uncertainties in inputs and outputs, while SA identifies influential inputs. One of the noteworthy challenges is the computational expense inherent in both endeavors. To address this, we employ the Monte Carlo methods to effectively quantify and propagate uncertainties in our reduced spaces while managing computational demands. Our research carries profound implications not only for the realm of combustion modeling but also for a broader audience in UQ. By showcasing the reliability and robustness of CoK-PCA in dimensionality reduction and deep learning predictions, we empower researchers and decision-makers to navigate complex combustion systems with greater confidence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Operando pair distribution function analysis of nanocrystalline functional materials: the case of TiO 2 -bronze nanocrystals in Li-ion battery electrodes

Structural modelling of operando pair distribution function (PDF) data of complex functional materials can be highly challenging. To aid the understanding of complex operando PDF data, this article demonstrates a toolbox for PDF analysis. The tools include denoising using principal component analysis together with the structureMining , similarityMapping and nmfMapping apps available through the online service `PDF in the cloud' ( PDFitc , https://pdfitc.org/). The toolbox is used for both ex situ and operando PDF data for 3 nm TiO 2 -bronze nanocrystals, which function as the active electrode material in a Li-ion battery. The tools enable structural modelling of the ex situ and operando PDF data, revealing two pristine TiO 2 phases (bronze and anatase) and two lithiated Li x TiO 2 phases (lithiated versions of bronze and anatase), and the phase evolution during galvanostatic cycling is characterized.

Chemistry↗
DOE OSTI2024

ToF-SIMS evaluation of PEG-related mass peaks and applications in PEG detection in cosmetic products

Polyethylene glycols (PEGs) are used in industrial, medical, health care, and personal care applications. The cycling and disposal of synthetic polymers like PEGs pose significant environmental concerns. Detecting and monitoring PEGs in the real world calls for immediate attention. This study unveils the efficacy of time-of-flight secondary ion mass spectrometry (ToF-SIMS) as a reliable approach for precise analysis and identification of reference PEGs and PEGs used in cosmetic products. By comparing SIMS spectra, we show remarkable sensitivity in pinpointing distinctive ion peaks inherent to various PEG compounds. Moreover, the employment of principal component analysis effectively discriminates compositions among different samples. Notably, the application of SIMS two-dimensional image analysis visually portrays the spatial distribution of various PEGs as reference materials. The same is observed in authentic cosmetic products. The application of ToF-SIMS underscores its potential in distinguishing PEGs within intricate environmental context. ToF-SIMS provides an effective solution to studying emerging environmental challenges, offering straightforward sample preparation and superior detection of synthetic organics in mass spectral analysis. These features show that SIMS can serve as a promising alternative for evaluation and assessment of PEGs in terms of the source, emission, and transport of anthropogenic organics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Mapping Rare Earths and Toxics in E-Waste via Hyperspectral Imaging and Machine Learning

Electronic waste (e-waste) presents a mounting challenge to environmental sustainability due to its complex composition, which includes high-value rare earth elements, hazardous organic compounds, and non-recyclable plastics. Accurate and scalable material classification is essential for enabling efficient resource recovery and safe recycling practices. This study introduces a confidence-aware classification pipeline that combines mid-infrared hyperspectral imaging (HSI), spectral angle mapping (SAM), and iterative machine learning to perform pixel-level material identification across e-waste devices. A curated spectral library encompassing artificial materials (e.g., plastic iron oxide, galvanized metals), minerals (e.g., allanite, hematite), and organic compounds (e.g., benzanthracene, toluene) was used to generate pseudo-labels, each assigned a confidence score based on SAM-derived spectral similarity. High-confidence samples from seven consumer electronics—digital cameras, keyboards, laptop fans, modems, motherboards, TV remotes, and speakers—were iteratively expanded and classified using models such as Support Vector Machine (SVM), Random Forest, Gradient Boosting Classifier, Partial Least Squares Discriminant Analysis (PLSDA) and Logistic Regression. The best-performing classifiers achieved macro F1 scores approaching 1.0. Results revealed widespread plastic content (dominated by plastic iron oxide), the presence of rare earth-bearing minerals like cerium-containing allanite, and pervasive detection of hazardous organics such as benzanthracene. Principal Component Analysis (PCA) visualizations and confusion matrices confirmed high separability and robust classification performance. This methodology enables precise, non-destructive, and scalable classification of heterogeneous e-waste streams. It supports automated, hazard-aware sorting in recycling workflows, facilitating selective recovery of critical materials and compliance with circular economy goals. The confidence-aware framework provides a foundation for real-time deployment in industrial settings, offering significant implications for smart e-recycling infrastructure and policy-driven material stewardship.

Circular economy↗
DOE OSTI2025

Elemental and isotopic signatures of Asteroid Ryugu support three early Solar System reservoirs

Understanding the number and locations of different reservoirs present in the early Solar System is crucial to understanding the Solar System’s origin and evolution. Previous work has suggested that three unique isotopic reservoirs existed in the early Solar System but subsequent works have challenged that idea. Here we present elemental abundances along with Ca, Ti, Cr, Fe, Ni, and Zn isotopic data from primitive material returned by the Japan Aerospace Exploration Agency’s (JAXA) Hayabusa2 mission to asteroid (162173) Ryugu to make inferences on the Solar System’s early architecture. Data from Ryugu particle A0208 are consistent with a close genetic heritage between Ryugu and CI chondrites. Here, we employ principal component analysis (PCA) on these Ryugu and published meteorite data to demonstrate that Ryugu and CI chondrites are distinct from other known astromaterials, strongly supporting the existence of a third major isotopic reservoir in the early Solar System.

Isotopes↗
DOE OSTI2025

Accelerating the Structure Exploration of Diverse Bi–Pt Nanoclusters via Physics‐Informed Machine Learning Potential and Particle Swarm Optimization

Bimetallic Bi–Pt nanoclusters exhibit diverse structural motifs, including core-shell, Janus, and mixed alloy configurations, due to the unique bonding characteristics between Bi and Pt atoms. Using density functional theory refinements from ChIMES physically machine-learned potential and CALYPSO particle swarm optimization global searches, 34 Bi20-Pt20 nanoclusters are systematically classified. The results reveal that Bi atoms predominantly occupy surface sites, driven by charge transfer effects. Cohesive energy trends alone prove insufficient for structure differentiation, necessitating a data-driven approach employing principal component analysis and K-means clustering. Furthermore, vibrational, electronic, and infrared spectral analyses provide additional insights into structure-property relationships. The findings offer an original framework for the automated classification and analysis of bimetallic nanoclusters, enhancing the understanding of their stability and functional properties.

bimetallic nanoparticles↗