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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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At least 109 records · Page 6

Linking leaf dark respiration to leaf traits and reflectance spectroscopy across diverse forest types

Leaf dark respiration (R dark ), an important yet rarely quantified component of carbon cycling in forest ecosystems, is often simulated from leaf traits such as the maximum carboxylation capacity (V cmax ), leaf mass per area (LMA), nitrogen (N) and phosphorus (P) concentrations, in terrestrial biosphere models. However, the validity of these relationships across forest types remains to be thoroughly assessed. Here, in this study, we analyzed R dark variability and its associations with V cmax and other leaf traits across three temperate, subtropical and tropical forests in China, evaluating the effectiveness of leaf spectroscopy as a superior monitoring alternative. We found that leaf magnesium and calcium concentrations were more significant in explaining cross-site R dark than commonly used traits like LMA, N and P concentrations, but univariate trait–R dark relationships were always weak (r 2 ≤ 0.15) and forest-specific. Although multivariate relationships of leaf traits improved the model performance, leaf spectroscopy outperformed trait–R dark relationships, accurately predicted cross-site R dark (r 2 = 0.65) and pinpointed the factors contributing to R dark variability. Our findings reveal a few novel traits with greater cross-site scalability regarding R dark , challenging the use of empirical trait–R dark relationships in process models and emphasize the potential of leaf spectroscopy as a promising alternative for estimating R dark , which could ultimately improve process modeling of terrestrial plant respiration.

59 BASIC BIOLOGICAL SCIENCES↗

Serum bile acid and unsaturated fatty acid profiles of non-alcoholic fatty liver disease in type 2 diabetic patients

The understanding of bile acid (BA) and unsaturated fatty acid (UFA) profiles, as well as their dysregulation, remains elusive in individuals with type 2 diabetes mellitus (T2DM) coexisting with non-alcoholic fatty liver disease (NAFLD). Investigating these metabolites could offer valuable insights into the pathophy-siology of NAFLD in T2DM. Our aim is to identify potential metabolite biomarkers capable of distinguishing between NAFLD and T2DM. A training model was developed involving 399 participants, comprising 113 healthy controls (HCs), 134 individuals with T2DM without NAFLD, and 152 individuals with T2DM and NAFLD. External validation encompassed 172 participants. NAFLD patients were divided based on liver fibrosis scores. The analytical approach employed univariate testing, orthogonal partial least squares-discriminant analysis, logistic regression, receiver operating characteristic curve analysis, and decision curve analysis to pinpoint and assess the diagnostic value of serum biomarkers. Compared to HCs, both T2DM and NAFLD groups exhibited diminished levels of specific BAs. In UFAs, particular acids exhibited a positive correlation with NAFLD risk in T2DM, while the ω-6:ω-3 UFA ratio demonstrated a negative correlation. Levels of α-linolenic acid and γ-linolenic acid were linked to significant liver fibrosis in NAFLD. The validation cohort substantiated the predictive efficacy of these biomarkers for assessing NAFLD risk in T2DM patients. This study underscores the connection between altered BA and UFA profiles and the presence of NAFLD in individuals with T2DM, proposing their potential as biomarkers in the pathogenesis of NAFLD.

60 APPLIED LIFE SCIENCES↗

Leveraging visible and near-infrared spectroelectrochemistry to calibrate a robust model for Vanadium(IV/V) in varying nitric acid and temperature levels

Spectroelectrochemistry and optimal design of experiments can be used to rapidly build accurate models for species quantification and enable a greater level of process awareness. Optical spectroscopy can provide vital elemental and molecular information, but several hurdles must be overcome before it can become a widely adopted analytical method for remote analysis in the nuclear field. Analytes with varying oxidation state, acid concentration, and fluctuating temperature must be efficiently accounted for to minimize time and resources in restrictive hot cell environments. The classic one-factor-at-a-time approach is not suitable for frequent calibration/maintenance operations in this setting. Therefore, a novel alternative was developed to characterize a system containing vanadium(IV/V) (0.01–0.1 M), nitric acid (0.1–4 M), and varying temperatures (20–45 °C). Here, spectroelectrochemistry methods were used to acquire a sample set selected by optimal design of experiments. This new approach allows for the accurate analysis of vanadium and HNO 3 concentration by leveraging UV–Vis–NIR absorption spectroscopy with robust and accurate chemometric models. The top model's root mean squared error of prediction percent values were 3.47%, 4.06%, 3.40%, and 10.9% for V(IV), V(V), HNO 3 , and temperature, respectively. These models, efficiently developed using the designed approach, exhibited strong predictive accuracy for vanadium and acid with varying oxidation states and temperature using only spectrophotometry, which advances current technology for real-world hot cell applications. Additionally, Nernstian analysis of the V(IV/V) standard potential was performed using traditional absorbance methods and multivariate curve resolution (MCR). The successful tests demonstrated that MCR Nernst tests may be valuable in highly convoluted spectral systems to better understand the redox processes' behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Leveraging Multiple Raman Excitation Wavelength Systems for Process Monitoring of Nuclear Waste Streams

Processing nuclear waste from sites such as Hanford is a significant environmental cleanup need while being a significant logistical challenge. Integration of process monitoring tools, that can provide in situ and real-time feedback about the process, can significantly alleviate needs to collect grab samples for process control and product characterization. Raman spectroscopy paired with chemometric analysis is one process monitoring tool that can provide chemical composition information on a large number of chemical targets in nuclear waste streams. However, methods to improve limits of detection as well as drop uncertainty in quantification are needed. Optimizing instrument specifications can achieve this, here this is demonstrated by comparing limits of detection for key analytes when using Raman systems with 671 nm, 532 nm, and 405 nm excitation wavelengths. Generally, limits of detection decease (allowing the measurement of lower salt concentrations) with decreasing wavelength. Similarly, data collection times and averaging were optimized. Finally, multiple chemometric modeling approaches were leveraged, including multiblock methods that combined data from all three Raman systems to simultaneously quantify targets with improved sensitivity.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

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↗

Physical Interpretation of Early Battery Life Prediction Models

Early battery life prediction models are most useful for R&D if they help us understand the early changes in battery electrochemical response that correspond with long-term degradation and failure. Linear regression models such as Fused lasso and Partial Least Squares can fit coefficients directly to high-dimensional electrochemical data like capacity-voltage and ΔV–state-of-charge, i.e., Q(V) and ΔV(SOC) curves, learning coefficients that can be physically interpreted. We leverage the ISU-ILCC battery aging data set to learn high-dimensional coefficients for early battery life prediction from traditional slow-rate capacity check data, demonstrating learning on Q(V), d Q· d V −1 , and ΔV(SOC) curves. A thorough study on the dependence of coefficient values on train/test size and data preprocessing methods is made, demonstrating the reliability of high-dimensional regression approaches unless very small amounts of data are used for model training. For this data set, coefficients from Q(V) and d Q· d V −1 models highlight changes in electrode stoichiometry due to lithium loss, while ΔV(SOC) coefficients highlight changes in positive electrode diffusivity due to particle cracking as well as electrode stoichiometry shifts. By directly interpreting the coefficients of a regression model, we make physical insights into battery degradation mechanisms without requiring the assumptions of traditional battery data analysis methods.

25 ENERGY STORAGE↗

Sensor selection and tool wear prediction with data‐driven models for precision machining

Abstract Estimation of tool wear in precision machining is vital in the traditional subtractive machining industry to reduce processing cost, improve manufacturing efficiency and product quality. In this vein, fusion of time and frequency‐domain features of commonly sensed signals can provide an early indication of tool wear and improve its prediction accuracy for prognostics and health management. This paper presents a data‐driven methodology and a complete tool chain for the inference of precision machining tool wear from fused machine measurements, such as cutting force, power, audio and vibration signals, and quantify the usefulness of each measurement. Indicators of tool wear are extracted from time‐domain signal statistics, frequency‐domain analysis, and time‐frequency domain analysis. Correlation coefficients between the extracted features (indicators) and the tool wear are used to select the most informative features. Principal Component Analysis and Partial Least‐Squares are used to reduce the dimensionality of the feature space. Regression models, including linear regression, support vector regression, Decision tree regression, neural network regression and Gaussian process regression, are used to predict the tool wear using data from a Haas milling machine performing spiral boss face milling. The performance of the regression models based on subsets of sensors validates the preliminary estimates about the saliency of the sensors. The experimental results show that the proposed methods can predict the machine tool wear precisely, with readily available sensor measurements. Neural network and Gaussian process regression were able to achieve good estimates of tool wear at different machine operating conditions. The most informative signal in predicting tool wear was shown to be the vibration signal. Time‐frequency domain features were the most informative features among the combination of features of three domains. In addition, using partial least squares components extracted from the original features of signals led to higher prediction accuracy.

Han, Seulki↗

Applying NIR and MIR spectroscopy for C and soil property prediction in northern cold-region ecosystems. Which approach works better?

Here, developing reliable predictions of soil attributes is necessary to understand northern cold-region climate-soil feedback. Calibration models using near-infrared (NIR) and mid-infrared (MIR) spectroscopy were developed to predict eight commonly measured soil properties for 119 soil samples representing a range of vegetation types, parent materials, and soil types spanning >23° of latitude from southeast Alaska to the Canadian high Arctic. In order to obtain a more accurate prediction, this study compared the performance of linear and non-linear calibration techniques, including lasso regression (Lasso), support vector machine (SVM), random forest (RF) and classic partial least squares (PLS) to predict different soil properties of these soils. Comparing the four models, we noticed that their performance was quite similar for MIR overall, while NIR achieved better results with a PLS model for our dataset. PLS coupled with MIR showed a better performance for soil parameters, such as total organic carbon (TOC), total nitrogen (TN), cation exchange capacity (CEC) and clay (R-squared of 0.9, 0.81, 0.80, and 0.84) when compared with NIR (R-squared of 0.85, 0.72, 0.81 and 0.68). However, using either MIR or NIR spectroscopy, PLS predictions for bulk density (BD) and sand content were not accurate. The variable importance analysis based on the PLS model successfully estimated the relative contribution of wavelengths influencing soil property predictions most. Overall, TOC, TN, CEC and clay mineral predictions are closely related to the occurrence of specific spectral bands in the MIR region. For example, wavelengths at 2978 and 1761 cm -1 for TOC and TN, as well as at 3064 cm -1 for CEC, were selected as the most influential predictor variables. We demonstrated that MIR spectroscopy is a powerful tool for more extensive monitoring in soils of the northern cold climate region; however, NIR could be utilized for rapid estimates when the highest accuracy is not essential.

54 ENVIRONMENTAL SCIENCES↗

Linear Least Squares for Correlated Data

Throughout the literature authors have consistently discussed the suspicion that regression results were less than satisfactory when the independent variables were correlated. Camm, Gulledge, and Womer, and Womer and Marcotte provide excellent applied examples of these concerns. Many authors have obtained partial solutions for this problem as discussed by Womer and Marcotte and Wonnacott and Wonnacott, which result in generalized least squares algorithms to solve restrictive cases. This paper presents a simple but relatively general multivariate method for obtaining linear least squares coefficients which are free of the statistical distortion created by correlated independent variables.

Dean, Edwin B.↗

Parameter dependencies of the experimental nitrogen concentration required for detachment on ASDEX Upgrade and JET

While current tokamak experiments are beginning to use real-time feedback control systems to manage the plasma exhaust, future tokamaks still require validation of theoretical models used to predict the threshold impurity concentration required to sufficiently reduce the power and particle fluxes to the divertor. This work exploits new spectroscopic measurements of the divertor nitrogen concentration, c n , in partially detached N 2 -seeded H-mode plasmas on ASDEX Upgrade (AUG) and JET with the ITER-Like Wall (JET-ILW) to test the parameter dependencies of the power flowing to the outer divertor, P div,outer , and the separatrix electron density, n e.sep . A least-squares regression of the AUG measurements demonstrates that the threshold c n required for detachment scales as $c_n∝P^{1.19±0.32}_{div,outer}n^{-2.77±0.36}_{e,sep}$. This scaling of n e,sep is also consistent with the measurements from JET which, at constant P div,outer , show $c_n∝n^{-2.43±0.27}_{e,sep}$. The dependencies of P div,outer and n e.sep is demonstrated over at least a factor of two change in both parameters and indicates a stronger dependence on n e.sep in comparison to the Lengyel model, which could be due to the assumption in this model that the heat flux channel width is independent of density. This first assessment of detachment scaling with impurity seeding highlights the need for further analysis of the systematic uncertainties of the measurement and more consistent scenarios from more tokamaks to investigate the machine size scaling.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Bayesian learning with Gaussian processes for low-dimensional representations of time-dependent nonlinear systems

This work presents a data-driven method for learning low-dimensional time-dependent physics-based surrogate models whose predictions are endowed with uncertainty estimates. We use the operator inference approach to model reduction that poses the problem of learning low-dimensional model terms as a regression of state space data and corresponding time derivatives by minimizing the residual of reduced system equations. Standard operator inference models perform well with accurate training data that are dense in time, but producing stable and accurate models when the state data are noisy and/or sparse in time remains a challenge. Another challenge is the lack of uncertainty estimation for the predictions from the operator inference models. Our approach addresses these challenges by incorporating Gaussian process surrogates into the operator inference framework to (1) probabilistically describe uncertainties in the state predictions and (2) procure analytical time derivative estimates with quantified uncertainties. The formulation leads to a generalized least-squares regression and, ultimately, reduced-order models that are described probabilistically with a closed-form expression for the posterior distribution of the operators. The resulting probabilistic surrogate model propagates uncertainties from the observed state data to reduced-order predictions. Furthermore, we demonstrate the method is effective for constructing low-dimensional models of two nonlinear partial differential equations representing a compressible flow and a nonlinear diffusion–reaction process, as well as for estimating the parameters of a low-dimensional system of nonlinear ordinary differential equations representing compartmental models in epidemiology.

Data-driven model reduction↗

Rapid monitoring of fermentations: a feasibility study on biological 2,3-butanediol production

2,3-butanediol (2,3-BDO) is an economically important platform chemical that can be produced by the fermentation of sugars using an engineered strain of Zymomonas mobilis . These fermentations require continuous monitoring and modification of fermentation conditions to maximize 2,3-BDO yields and minimize the production of the undesired coproducts glycerol and acetoin. Because of the time required for sampling and off-line chromatographic measurement of fermentation samples, the ability of fermentation scientists to modify fermentation conditions in a timely manner is limited. The goal of this study was to test if near-infrared spectroscopy (NIRS) along with multivariate statistics could reduce the time needed for this analysis and enable real-time monitoring and control of the fermentation. In this work we developed partial least squares (PLS) calibration models to predict the concentrations of glucose, xylose, 2,3-BDO, acetoin, and glycerol in fermentations via NIRS using two different spectrometers and two different spectroscopy modalities. We first evaluated the feasibility of rapid NIRS monitoring through experiments where we measured the signals from each analyte of interest and built NIRS-based PLS models using spectra from synthetic samples containing uncorrelated concentrations of these analytes. All analytes showed unique spectral signatures, and this initial modeling showed that all analytes could be detected simultaneously. We then began work with samples from laboratory fermentation experiments and tested the feasibility of regression model development across two spectral collection modalities (at-line and on-line) and two instruments: a laboratory-grade instrument and a low-cost instrument with a more limited spectral range. All modalities showed promise in the ability to monitor Z. mobilis fermentations of glucose and xylose to 2,3-BDO. The low-cost instrument displayed a lower signal-to-noise ratio than the laboratory-grade instrument, which led to comparatively lower performance overall, but still provided sufficient accuracy to monitor fermentation trends. While the ease of use of on-line monitoring systems was favored as compared to at-line systems due to the lack of sampling required and potential for automated process control, we observed some decrease in performance due to the additional complexity of the sample matrix. We have demonstrated that NIRS combined with multivariate analysis can be used for at-line and on-line monitoring of the concentrations of glucose, xylose, 2,3-BDO, acetoin, and glycerol during Z. mobilis fermentations. The decrease in signal-to-noise ratio when using a low-cost spectrometer led to greater prediction error than the laboratory-grade spectrometer for at-line monitoring. The on-line monitoring modality showed great promise for real time process control via NIRS.

09 BIOMASS FUELS↗

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

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

97 MATHEMATICS AND COMPUTING↗

Transient Catalytic Reaction Analysis Through Signal Defragmentation

The Temporal Analysis of Products (TAP) pulse response technique provides valuable insights into catalytic function and reaction kinetics. However, complex fragmentation patterns in the TAP mass spectrometry signals can complicate precise quantification, particularly when analyzing transient gas flux data typical of TAP experiments. This work demonstrates a standard defragmentation method that deconvolves transient TAP signals while maintaining the temporal resolution of the experiment. First, the integrals of calibration gas fluxes are used to determine the fingerprint fragmentation pattern and construct a fragmentation matrix. This matrix is then used to defragment experimental flux data at each recorded time point via a non-negative least squares regression. The effectiveness of this method is demonstrated using virtual data and control experiments with a TAP reactor system. The defragmentation is then applied to the more complex propane dehydrogenation reaction on a chromia/alumina catalyst, which can contain up to ten significant gas species in the reactor outlet. Initial propane pulsing reveals an induction period during which propane is fully oxidized to CO2, followed by partial reduction to CO. Afterwards, there is a transition in chemistries towards coking and propylene production. Our example illustrates a practical method for the accurate determination of the time-dependent reactant/product concentrations and rates for a thorough analysis of the propane dehydrogenation kinetics. This approach can be broadly applied to any transient mass spectrometry experiment for a better understanding of catalyst-reaction dynamics.

36 - MATERIALS SCIENCE↗

Comparison of machine learning techniques to optimize the analysis of plutonium surrogate material via a portable LIBS device

The utilization of machine learning techniques has become commonplace in the analysis of optical emission spectra. These methods are often limited to variants of principal components analysis (PCA), partial-least squares (PLS), and artificial neural networks (ANNs). A plethora of other techniques exist and are well established in the world of data science, yet are seldom investigated for their use in spectroscopic problems. In this study, machine learning techniques were used to analyze optical emission spectra of laser-induced plasma from ceria pellets doped with silicon in order to predict silicon content. Additionally, a boosted regression ensemble model was created, and its predictive accuracy was compared to that of traditional PCA, PLS, and ANN regression models. Boosted regression tree ensembles yielded fits with R-squared (R2) values as high as 0.964 and mean-squared errors of prediction (MSEPs) as low as 0.074, providing the most accurate predictive model. Neural networks performed with slightly lower R2 values and higher MSEPs compared to the ensemble methods, thus indicating susceptibility to overfitting.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Application of Partial Least Squares Approaches to Pyroprocessing ER Data

Multivariate approaches show promise for application to process monitoring for safeguards of pyroprocessing. Past MPACT work explored the application of Principal Component Analysis (PCA) to detect off-normal conditions in pyroprocessing electrorefiner (ER) data from in the Hot Fuel Examination Facility (HFEF) at Idaho National Laboratory (INL) known as the Scalable Pyrochemical Recycling testbed (SPyRe) ER. PCA, however, does not consider the output variables. In FY24, multivariate analysis was extended from PCA to Partial Least Squares (PLS) analysis. PLS maximizes the variance between both the input signals and output variables. In the case of this work, PLS was applied in two different manners: Predictive PLS and Discriminant PLS. Predictive PLS maximizes the covariance between the process variables of the ER and the measured U concentration from in-situ voltammetry. Discriminant PLS maximizes the covariance between the process variables and a set of training process “states” such as known off-normal conditions. By projecting into the latent variable space in PLS, the process variables can be regressed onto the outputs and predictions can be made for new data sets. In this work, by applying predictive PLS, a penalized non-linear PLS approach was able to make predictions of concentration based on test and training data and detect when operations were off-normal. However, the predictive PLS does not classify the signals to which off-normal operations are attributable. Discriminant PLS can be used to classify off-normal operations but is inadequate to properly classify specific off-normal classes like power supply faults when the Discriminant PLS model is only specifically trained to detect that off-normal class. When all faults are trained against the observation data, all three operational classes are accurately classified and distinguished. Thus, future application of latent variable techniques should not select any given method, but should use a mixture of PCA, Predictive PLS, and Discriminant PLS.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Non-intrusive data-driven model reduction for differential–algebraic equations derived from lifting transformations

In this paper we present a non-intrusive data-driven approach for model reduction of nonlinear systems. The approach considers the particular case of nonlinear partial differential equations (PDEs) that form systems of partial differential–algebraic equations (PDAEs) when lifted to polynomial form. Such systems arise, for example, when the governing equations include Arrhenius reaction terms (e.g., in reacting flow models) and thermodynamic terms (e.g., the Helmholtz free energy terms in a phase-field solidification model). Using the known structured form of the lifted algebraic equations, the approach computes the reduced operators for the algebraic equations explicitly, using straightforward linear algebra operations on the basis matrices. The reduced operators for the differential equations are inferred from lifted snapshot data using operator inference, which solves a linear least squares regression problem. The approach is illustrated for the nonlinear model of solidification of a pure material. The lifting transformations reformulate the solidification PDEs as a system of PDAEs that have cubic structure. The operators of the lifted system for this solidification example have affine dependence on key process parameters, permitting us to learn a parametric reduced model with operator inference. Numerical experiments show the effectiveness of the resulting reduced models in capturing key aspects of the solidification dynamics.

42 ENGINEERING↗

Rapid subsurface analysis of frequency-domain thermoreflectance images with K-means clustering

K-means clustering analysis is applied to frequency-domain thermoreflectance (FDTR) hyperspectral image data to rapidly screen the spatial distribution of thermophysical properties at material interfaces. Performing FDTR while raster scanning a sample consisting of 8.6 μm of doped-silicon (Si) bonded to a doped-Si substrate identifies spatial variation in the subsurface bond quality. Routine thermal analysis at select pixels quantifies this variation in bond quality and allows assignment of bonded, partially bonded, and unbonded regions. Performing this same routine thermal analysis across the entire map, however, becomes too computationally demanding for rapid screening of bond quality. To address this, K-means clustering was used to reduce the dimensionality of the dataset from more than 20 000 pixel spectra to just K = 3 component spectra. The three component spectra were then used to express every pixel in the image through a least-squares minimized linear combination providing continuous interpolation between the components across spatially varying features, e.g., bonded to unbonded transition regions. Fitting the component spectra to the thermal model, thermal properties for each K cluster are extracted and then distributed according to the weighting established by the regressed linear combination. Thermophysical property maps are then constructed and capture significant variation in bond quality over 25 μm length scales. The use of K-means clustering to achieve these thermal property maps results in a 74-fold speed improvement over explicit fitting of every pixel.

36 MATERIALS SCIENCE↗