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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Experimental Characterization of Hydrocarbons and Nitrogen Oxides Production in a Heavy-Duty Diesel–Natural Gas Reactivity-Controlled Compression Ignition Engine

Reactivity-Controlled Compression Ignition (RCCI) combustion is considered one of the most promising Low-Temperature Combustion (LTC) concepts aimed at reducing greenhouse gases for the transportation and power generation sectors. Due to the spontaneous combustion of a lean, nearly homogeneous mixture of air and low-reactivity fuel (LRF), ignited through the direct injection of a small quantity of high-reactivity fuel (HRF), RCCI (dual-fuel) shows higher efficiency and lower pollutants compared to conventional diesel combustion (CDC) if run at very advanced injection timing. Even though a HRF is used, the use of advanced injection timing leads to high ignition delays, compared to CDC, and generates high cycle-to-cycle variability, limited operating range, and high pressure rise rates at high loads. This work presents an experimental analysis performed on a heavy-duty single-cylinder compression ignited engine in dual-fuel diesel–natural gas mode. The objective of the present work is to investigate and highlight the correlations between combustion behavior and pollutant emissions, especially unburned hydrocarbons (HC) and oxides of nitrogen (NOx). Based on the analysis of crank-resolved pollutants measurements performed through fast FID and fast NOx systems under different engine operating conditions, two correlations were found demonstrating a good accordance between pollutant production and combustion behavior: Net Cyclic Hydrocarbon emission—cyclic IMEP variations (R 2 = 0.86), and Cyclic NOx—maximum value of the Rate of Heat Released (R 2 = 0.82).

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Close-up view of the interplay between lattice distortions and charge density waves: Case study on rare-earth nickel carbides

Using variable temperature total x-ray scattering and large-scale structure modeling, we study the temperature and composition evolution of lattice distortions and charge density waves (CDWs) in the archetypal strongly correlated system RENi⁢ C 2 (RE=Dy, Tb, Gd, and Sm). Joint analysis of reciprocal and real space data reveals the presence of strong lattice distortions that, depending on the RE species and temperature, appear periodic or remain local, forming a complex CDW phase diagram. Apparently, the CDWs in RENi⁢ C 2 materials arise from a common to the system lattice instability involving diverse distortion modes that persist when magnetic order also sets in at very low temperature. In conclusion, the results support the notion that intrinsic lattice distortions are important to the emergence of exotic electronic phases in strongly correlated systems and call for their further investigation using the advanced approach adopted here.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Higher-order symmetry plane correlations in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

The correlations between event-by-event fluctuations of symmetry planes are measured in Pb-Pb collisions at a center-of-mass energy per nucleon pair $\sqrt{s_{NN}}$ = 5.02 TeV recorded by the ALICE detector at the Large Hadron Collider. This analysis is conducted using the Gaussian estimator technique, which is insensitive to biases from correlations between different flow amplitudes. The study presents, for the first time, the centrality dependence of correlations involving up to five different symmetry planes. The correlation strength varies depending on the harmonic order of the symmetry plane and the collision centrality. Comparisons with measurements from lower energies indicate no significant differences within uncertainties. Additionally, the results are compared with hydrodynamic model calculations. Although the model predictions provide a qualitative explanation of the experimental results, they overestimate the data for some observables. This is particularly true for correlators that are sensitive to the nonlinear response of the medium to initial-state anisotropies in the collision system. As these new correlators provide unique information—independent of flow amplitudes—their usage in future model developments can further constrain the properties of the strongly interacting matter created in ultrarelativistic heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Impedance-Based Detection of NO 2 Using Ni-MOF-74: Influence of Competitive Gas Adsorption

Chemically robust, low-power sensors are needed for the direct electrical detection of toxic gases. Metal–organic frameworks (MOFs) offer exceptional chemical and structural tunability to meet this challenge, though further understanding is needed regarding how coadsorbed gases influence or interfere with the electrical response. To probe the influence of competitive gases on trace NO 2 detection in a simulated flue gas stream, a combined structure–property study integrating synchrotron powder diffraction and pair distribution function analyses was undertaken, to elucidate how structural changes associated with gas binding inside Ni-MOF-74 pores correlate with the electrical response from Ni-MOF-74-based sensors. Data were evaluated for 16 gas combinations of N 2 , NO 2 , SO 2 , CO 2 , and H 2 O at 50 °C. Fourier difference maps from a rigid-body Rietveld analysis showed that additional electron density localized around the Ni-MOF-74 lattice correlated with large decreases in Ni-MOF-74 film resistance of up to a factor of 6 × 10 3 , observed only when NO 2 was present. These changes in resistance were significantly amplified by the presence of competing gases, except for CO 2 . Without NO 2 , H 2 O rapidly (<120 s) produced small (1–3×) decreases in resistance, though this effect could be differentiated from the slower adsorption of NO 2 by the evaluation of the MOF’s capacitance. Furthermore, samples exposed to H 2 O displayed a significant shift in lattice parameters toward a larger lattice and more diffuse charge density in the MOF pore. Evaluating the Ni-MOF-74 impedance in real time, NO 2 adsorption was associated with two electrically distinct processes, the faster of which was inhibited by competitive adsorption of CO 2 . Together, this work points to the unique interaction of NO 2 and other specific gases (e.g., H 2 O, SO 2 ) with the MOF’s surface, leading to orders of magnitude decrease in MOF resistance and enhanced NO2 detection. Finally, understanding and leveraging these coadsorbed gases will further improve the gas detection properties of MOF materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Cohort-based pan-cancer analysis and experimental studies reveal ISG15 gene as a novel biomarker for prognosis and immunotherapy efficacy prediction

Abstract ISG15, an interferon-stimulated ubiquitin-like protein, plays a multifaceted role in tumorigenesis and immune regulation. This study comprehensively evaluates ISG15 as a prognostic biomarker and predictor of immunotherapy response through pan-cancer bioinformatics analysis and experimental validation. By integrating multiomics data from TCGA, GEO, and clinical cohorts, we found that ISG15 is significantly overexpressed in multiple cancers and generally correlates with poor prognosis. Elevated ISG15 expression is associated with increased immune checkpoint gene expression, particularly PD-L1, and immune infiltration, notably M2-like tumor-associated macrophages. Immunohistochemistry and multiplexed immunofluorescence confirmed a strong positive correlation between ISG15, PD-L1, and M2-TAM infiltration in lung and gastric cancer samples. Functional analysis at the single-cell level revealed significant associations between ISG15 and tumor proliferation, angiogenesis, and immune suppression. Immunotherapy cohort analysis demonstrated that tumors with high ISG15 expression responded favorably to PD-L1 inhibitors but exhibited resistance to CTLA-4 blockade, findings further validated in lung cancer patients receiving anti-PD-1 therapy. These results suggest that ISG15 is a promising biomarker for prognosis and immunotherapy response prediction across cancers. Its integration into clinical decision-making may enhance personalized treatment strategies, improve immunotherapy outcomes, and provide new insights into the tumor immune microenvironment, cancer progression, and potential therapeutic targets for future drug development.

Immunology↗
DOE OSTI2023

Combining cosmic shear data with correlated photo-z uncertainties: constraints from DESY1 and HSC-DR1

An accurate calibration of the source redshift distribution p(z) is a key aspect in the analysis of cosmic shear data. This, one way or another, requires the use of spectroscopic or high-quality photometric samples. However, the difficulty to obtain colour-complete spectroscopic samples matching the depth of weak lensing catalogs means that the analyses of different cosmic shear datasets often use the same samples for redshift calibration. This introduces a source of statistical and systematic uncertainty that is highly correlated across different weak lensing datasets, and which must be accurately characterised and propagated in order to obtain robust cosmological constraints from their combination. In this paper we introduce a method to quantify and propagate the uncertainties on the source redshift distribution in two different surveys sharing the same calibrating sample. The method is based on an approximate analytical marginalisation of the p(z) statistical uncertainties and the correlated marginalisation of residual systematics. We apply this method to the combined analysis of cosmic shear data from the DESY1 data release and the HSC-DR1 data, using the COSMOS 30-band catalog as a common redshift calibration sample. We find that, although there is significant correlation in the uncertainties on the redshift distributions of both samples, this does not change the final constraints on cosmological parameters significantly. The same is true also for the impact of residual systematic uncertainties from the errors in the COSMOS 30-band photometric redshifts. Additionally, we show that these effects will still be negligible in Stage-IV datasets. Finally, the combination of DESY1 and HSC-DR1 allows us to constrain the "clumpiness" parameter to S 8 = ${0.768}_{-0.017}^{+0.021}$. This corresponds to a ~√(2) improvement in uncertainties with respect to either DES or HSC alone.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Delineating the Impact of Transition‐Metal Crossover on Solid‐Electrolyte Interphase Formation with Ion Mass Spectrometry

Abstract Lithium‐metal batteries (LMB) employing cobalt‐free layered‐oxide cathodes are a sustainable path forward to achieving high energy densities, but these cathodes exhibit substantial transition‐metal dissolution during high‐voltage cycling. While transition‐metal crossover is recognized to disrupt solid‐electrolyte interphase (SEI) formation on graphite anodes, experimental evidence is necessary to demonstrate this for lithium‐metal anodes. In this work, advanced high‐resolution 3D chemical analysis is conducted with time‐of‐flight secondary‐ion mass spectrometry (TOF‐SIMS) to establish spatial correlations between the transition metals and electrolyte decomposition products found on cycled lithium‐metal anodes. Insights into the localization of various chemistries linked to crucial processes that define LMB performance, such as lithium deposition, SEI growth, and transition‐metal deposition are deduced from a precise elemental and spatial analysis of the SEI. Heterogenous transition‐metal deposition is found to perpetuate both heterogeneous SEI growth and lithium deposition on lithium‐metal anodes. These correlations are confirmed across various lithium‐metal anodes that are cycled with different cobalt‐free cathodes and electrolytes. An advanced electrolyte that is stable to higher voltages is shown to minimize transition‐metal crossover and its effects on lithium‐metal anodes. Overall, these results highlight the importance of maintaining uniform SEI coverage on lithium‐metal anodes, which is disrupted by transition‐metal crossover during operation at high voltages.

Chemistry↗
DOE OSTI2022

Uncertainty Quantification of Calculated Temperatures for the AGR 5/6/7 Experiment

This report documents the quantification of uncertainty of the calculated temperature data for the Advanced Gas Reactor (AGR) 5/6/7 fuel irradiation experiment conducted in the Advanced Test Reactor at Idaho National Laboratory in support of the Advanced Reactor Technologies? research and development program. Recognizing uncertainties inherent in physics and thermal simulations of the AGR 5/6/7 capsules, the results of the numerical simulations are used in combination with statistical analysis methods to improve qualification of measured data. The calculated fuel temperatures for AGR tests are also used for validation of the fission product transport and fuel performance simulation models. These crucial roles of the calculated fuel temperatures in ensuring achievement of the AGR experimental program objectives require accurate determination of the model temperature uncertainties. This report covers temperature uncertainty results for each of the five AGR 5/6/7 capsules. To quantify the uncertainty of calculated temperatures determined using the ABAQUS finite element heat transfer code, this study identifies and analyzes model parameters of potential importance to the calculated temperatures of fuel compacts and thermocouples. The selection of input parameters for uncertainty quantification is based on the ranking of their influences upon temperature predictions. Thus, selected input parameters include those with high sensitivity and those with the largest uncertainty. Propagation of model parameter uncertainty and sensitivity is then used to quantify the overall uncertainty of calculated temperatures. Measurement uncertainty, analysis of modeling assumptions, and expert judgment are used as the basis to quantify the uncertainty range for selected input parameters. The input uncertainties are dynamic, accounting for the effect of unplanned events and changes in thermal properties of capsule components over extended exposure to high temperatures and fast neutron irradiation. The sensitivity analysis performed in this work went beyond the traditional local sensitivity. Using experimental design, analysis of pairwise interactions of model parameters was performed to establish sufficiency of the time dependent first order (linear) expansion terms in constructing the temperature response surface. To achieve completeness, uncertainty propagation made use of pairwise noise correlations of model parameters. Furthermore, using an interpolation scheme over the input parameter domain, the analysis obtains time dependent sensitivity over the test campaign duration. This allows computation of uncertainty for the calculated fuel temperatures and the calculated graphite temperatures at thermocouple locations during the entire irradiation period.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Time domain probabilistic seismic risk analysis using ground motion prediction equations of Fourier amplitude spectra

Modeling of Fourier amplitude spectra (FAS) of seismic motions has gained much attention in engineering seismology. In the past few years, several ground motion prediction equations (GMPEs) and inter-frequency correlation structure of FAS have been established. Due to many preferable characteristics of FAS, probabilistic seismic hazard/risk analysis is rapidly changing from ergodic, spectrum acceleration Sa(T 0 )-based approach to non-ergodic, site-specific, FAS-based approach. This paper presents time domain intrusive framework for probabilistic seismic risk analysis using GMPE of FAS. Herein, methodology for time domain stochastic ground motion modeling based on GMPEs of FAS is presented in some detail. The simulated uncertain motions are modeled as a random process and represented by polynomial chaos Karhunen-Loève expansion. The random process excitations are further propagated into the uncertain structural system using Galerkin stochastic finite element method (SFEM). Probabilistic evolution of structural response is solved, and such solution is used to develop seismic risk for any damage state. The presented framework is illustrated through seismic risk analysis of a four-story building subjected to possible earthquakes from two strike slip faults. The influences of the epistemic uncertainties in source stress drop Δσ and site attenuation κ0 on seismic risk are investigated. The need for non-ergodic seismic risk analysis with source-specific and site specific characterizations is emphasized.

58 GEOSCIENCES↗
DOE OSTI2026

Steric augmentation of three-coordinate Cu( I ) β-diketiminate isocyanide chromophores to achieve microsecond excited-state lifetime

Copper(I) complexes are promising alternatives to noble metal-based photosensitizers. A recently developed class of three-coordinate copper(I) charge-transfer chromophores, pairing β-diketiminate ligands with aryl isocyanides, exhibits excited-state lifetimes that are responsive to the steric profile of the isocyanide, reaching a value of nearly 300 nanoseconds when a substituted m-terphenyl isocyanide was used. In this work, we show that extreme steric augmentation of the β-diketiminate and m-terphenyl isocyanide ligands can lead to further improvements in excited-state lifetime, with one example surpassing 1 µs. This study includes a series of eight compounds of the general formula Cu(RNacNac)(CN-Ar X2 ), where RNacNac is the substituted β-diketiminate and CN-Ar X2 is the substituted m-terphenyl isocyanide. All eight compounds are crystallographically characterized, and their excited-state properties are thoroughly evaluated by a combination of steady-state and time-resolved photoluminescence studies. This combined structural/photophysical approach unveils a correlation between common steric parameters, derived from buried volume (%V bur ) and solid angle analysis, and the excited-state lifetime. Our investigation reveals that the steric profile of the β-diketiminate has a much larger impact on the steric profile and lifetime, whereas the m-terphenyl isocyanide substituents have an unsystematic and subtle influence on these two correlated parameters. Nevertheless, judicious pairing of the two ligands is critical for achieving long excited-state lifetimes.

Kumar, Ashish [University of Houston, TX (United S↗
DOE OSTI2022

Properties of the neutron star crust: Quantifying and correlating uncertainties with improved nuclear physics

A compressible liquid-drop model (CLDM) is used to correlate uncertainties associated with the properties of the neutron star (NS) crust with theoretical estimates of the uncertainties associated with the equation of state (EOS) of homogeneous neutron and nuclear matter. For the latter, we employ recent calculations based on Hamiltonians constructed using chiral effective-field theory (χEFT). Fits to experimental nuclear masses are employed to constrain the CLDM further, and we find that they disfavor some of the χEFT Hamiltonians. The CLDM allows us to study the complex interplay between bulk, surface, curvature, and Coulomb contributions, and their impact on the NS crust. It also reveals how the curvature energy alters the correlation between the surface energy and the bulk symmetry energy. Here our analysis quantifies how the uncertainties associated with the EOS of homogeneous matter implies significant uncertainties for the composition of the crust, its proton fraction, and the volume fraction occupied by nuclei. We find that the finite-size effects impact the crust composition but have a negligible effect on the net isospin asymmetry of matter. The isospin asymmetry is largely determined by the bulk properties and the isospin dependence of the surface energy. The most significant uncertainties associated with matter properties in the densest regions of the crust, the precise location of the crust-core transition, are found to be strongly correlated with uncertainties associated with the Hamiltonians. By adopting a unified model to describe the crust and the core of NSs, we tighten the correlation between their global properties such as their mass-radius relationship, moment of inertia, crust thickness, and tidal deformability with uncertainties associated with the nuclear Hamiltonians.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Techno-Economic Analysis of CSP Incorporating sCO2 Brayton Power Cycles: Trade-Off Between Cost and Performance

Concentrating solar power (CSP) plants, thanks to the implementation of cost-competitive thermal energy storage, represent a dispatchable zero-emission alternative to traditional fossil fuel power plants. Next generation solar towers are expected to adopt high temperature receivers (>700 degrees C) coupled to sCO2-based power blocks, which optimal design is generally pushed towards the maximum cycle efficiency, often neglecting the economic impact with the justification that the main share of the capital cost is represented by the heliostat field. As result, the scientific literature lacks in comprehensive studies on techno-economic evaluation of CSP+sCO2 power plants addressing the important correlation that exists between system cost and performances. This work provides a preliminary techno-economic analysis of a solar power tower comparing four different cycle configurations for the sCO2 power block. Results have been reported on a Pareto front, highlighting the tradeoff between the plant investment cost and the solar-to-electricity plant efficiency. The trends of the optimization variables and cycle results have been reported to give useful insights about proper assumptions for the sCO2 power block design. The recompressed cycle with intercooling resulted as the most promising configuration and it has been further analyzed through a comparison of different solutions on the Pareto front. The cost breakdown of the sCO2 power block has been reported to highlight which components have the greatest impact on the overall plant cost and how they vary along the optimal solutions front. Eventually, the optimization has been repeated introducing a correlation to compute the turbomachinery isentropic efficiencies, to investigate their effect on the techno- economic analysis.

concentrated solar power↗
DOE OSTI2022

Major to trace element imaging and analysis of iron age glasses using stage scanning in the analytical dual beam microscope (tandem)

Dark and clear silicate glasses formed during an iron age vitrification event ≈ 1500 years ago at the Broborg hillfort near Uppsala, Sweden have been analyzed using a scanning electron microscope equipped with a micro-X-ray fluorescence (μXRF) spectrometer. Correlated µXRF and electron beam-induced energy dispersive spectrometry (EDS) X-ray maps were collected via stage-scanning at constant velocity. This coupled procedure represents a new approach for the cultural heritage community to conduct analytical studies of archaeometric specimens composed of metal, ceramic, or mixed inorganic/organic materials, where major and trace element compositions are registered in space for areas up to the centimeter-length scale at micrometer-scale resolution. Overview images were used to select areas for EDS beam scan maps correlated with multispectral cathodoluminescence (CL) imaging and co-located quantitative EDS and μXRF point analysis. Fe, Ca, Mg, Ti, P, Mn, Zr, Zn, and Y are enriched in the dark glass, while Si, Al, K, Na, Ba, Sr, Rb, and Ga are enriched in the clear glass. Unmelted material is comprised predominately of quartz (SiO 2 ) along with trace apatite (Ca 5 (PO 4 ) 3 [Cl,OH]) and zircon (ZrSiO 4 ). Multivariate statistical analysis was used to measure the area fractions of high variance components while lower variance components represented phase mixtures. Differences between calculated melt viscosities for the glass compositions are consistent with field and laboratory observations. Coupled large area EDS and μXRF imaging shows significant promise for informed selection of higher spatial resolution and higher sensitivity follow-up studies, e.g., those performed using synchrotron analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Toward Rational Design of Nickel Catalysts for Thermocatalytic Decomposition of Methane for Carbon Dioxide-Free Hydrogen and Value-Added Carbon Co-Product: A Review

Thermocatalytic decomposition of methane provides opportunities for hydrogen (H2) production with no emission of carbon dioxide. However, high-value carbon products need to be produced for economic deployment of thermocatalytic decomposition and to achieve a minimum H 2 selling price below the U.S, Department of Energy target of $ 1/kg H 2 . In this review, we re-evaluate data on catalyst development reported in the literature and propose correlations between catalyst characteristics, catalytic stability, and properties of carbon co-products. In the first part of the review, growth mechanisms for carbon nanotubes using state-of-the-art chemical vapor deposition are reviewed to catalog the effects of catalyst characteristics, the influence of carbon sources, interactions between metal particles and supports, and metal particle sizes on carbon growth. In the second part, representative developments in mono-, bi-, and tri-metallic nickel catalysts are highlighted. We present kinetic analysis of reactions catalyzed by mono-metallic nickel catalysts, which generates a correlation between metal particle size and catalyst stability. Rational design of Ni-based catalysts for TCD of methane requires attention to the size of the metal particle and effective normalization of the reaction rates. Further attention to the distribution of the metal particle sizes may help identify catalyst properties that contribute longevity and selectivity to processes that use them. While it is tempting to focus on the highest valued carbon products (e.g., CNTs and CFs), analysis of the markets for other carbon products suggests that a more flexible approach may generate comparable returns without the risk associated with specialization.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Nonadditive gene expression is correlated with nonadditive phenotypic expression in interspecific triploid hybrids of willow ( Salix spp.)

Many studies have highlighted the complex and diverse basis for heterosis in inbred crops. Despite the lack of a consensus model, it is vital that we turn our attention to understanding heterosis in undomesticated, heterozygous, and polyploid species, such as willow (Salix spp.). Shrub willow is a dedicated energy crop bred to be fast-growing and high yielding on marginal land without competing with food crops. A trend in willow breeding is the consistent pattern of heterosis in triploids produced from crosses between diploid and tetraploid species. Here, we test whether differentially expressed genes are associated with heterosis in triploid families derived from diploid Salix purpurea, diploid Salix viminalis, and tetraploid Salix miyabeana parents. Three biological replicates of shoot tips from all family progeny and parents were collected after 12 weeks in the greenhouse and RNA extracted for RNA-Seq analysis. This study provides evidence that nonadditive patterns of gene expression are correlated with nonadditive phenotypic expression in interspecific triploid hybrids of willow. Expression-level dominance was most correlated with heterosis for biomass yield traits and was highly enriched for processes involved in starch and sucrose metabolism. In addition, there was a global dosage effect of parent alleles in triploid hybrids, with expression proportional to copy number variation. Importantly, differentially expressed genes between family parents were most predictive of heterosis for both field and greenhouse collected traits. Altogether, these data will be used to progress models of heterosis to complement the growing genomic resources available for the improvement of heterozygous perennial bioenergy crops.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Filtered Rayleigh-Ritz is all you need

Recent work has shown that the (block) Lanczos algorithm can be used to extract approximate energy spectra and matrix elements from (matrices of) correlation functions in quantum field theory, and identified exact coincidences between Lanczos analysis methods and others. In this work, we note another coincidence: the Lanczos algorithm is equivalent to the well-known Rayleigh-Ritz method applied to Krylov subspaces. Rayleigh-Ritz provides optimal eigenvalue approximations within subspaces; we find that spurious-state filtering allows these optimality guarantees to be retained in the presence of statistical noise. We explore the relation between Lanczos and Prony's method, their block generalizations, generalized pencil of functions (GPOF), and methods based on the generalized eigenvalue problem (GEVP), and find they all fall into a larger "Prony-Ritz equivalence class", identified as all methods which solve a finite-dimensional spectrum exactly given sufficient correlation function (matrix) data. This equivalence allows simpler and more numerically stable implementations of (block) Lanczos analyses.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Automated Scoring of Morphological Changes in Images of Pentaerythritol Tetranitrate

Recent advances in characterization techniques that generate large datasets of material microstructure images require robust, automated image-processing. We applied an unsupervised anomaly detection method called feature anomaly detection system (FADS) to automatically detect and quantify microstructure changes in images of the explosive pentaerythritol tetranitrate (PETN) aged at various temperatures. We demonstrated the FADS approach on two-dimensional images extracted from computed tomography scans, but the same technique can be readily applied to other imaging modalities. FADS calculates anomaly scores on the basis of differences in filter activations of nominal and test data in pretrained convolutional neural networks. The FADS scores successfully differentiated between pristine PETN and PETN aged at a temperature where material coarsening occurred. Morphological metric analysis of segmented images verified observed trends in FADS scores as a function of aging temperature and aging time, specifically by calculating volume fractions, specific boundary lengths, two-point correlation functions, and local thicknesses. Here, the FADS technique has two important advantages compared to traditional morphological analysis: First, it uses grayscale images as input, rather than images that are segmented to separate the appropriate phases; and second, FADS scores capture any type of changes among image sets, rather than requiring prior knowledge or selection of a relevant set of metrics.

Accelerated aging↗