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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 OSTI2017

Electroless Formation of Hybrid Lithium Anodes for Fast Interfacial Ion Transport

Abstract Rechargeable batteries based on metallic anodes are of interest for fundamental and application‐focused studies of chemical and physical kinetics of liquids at solid interfaces. Approaches that allow facile creation of uniform coatings on these metals to prevent physical contact with liquid electrolytes, while enabling fast ion transport, are essential to address chemical instability of the anodes. Here, we report a simple electroless ion‐exchange chemistry for creating coatings of indium on lithium. By means of joint density functional theory and interfacial characterization experiments, we show that In coatings stabilize Li by multiple processes, including exceptionally fast surface diffusion of lithium ions and high chemical resistance to liquid electrolytes. Indium coatings also undergo reversible alloying reactions with lithium ions, facilitating design of high‐capacity hybrid In‐Li anodes that use both alloying and plating approaches for charge storage. By means of direct visualization, we further show that the coatings enable remarkably compact and uniform electrodeposition. The resultant In‐Li anodes are shown to exhibit minimal capacity fade in extended galvanostatic cycling when paired with commercial‐grade cathodes.

Choudhury, Snehashis↗
DOE OSTI2017

Characterization and enzymatic hydrolysis of wood from transgenic Pinus taeda engineered with syringyl lignin or reduced lignin content

Softwood is an abundant resource; however, currently its utilization for bioconversion to obtain platform sugars is limited. Pinus taeda trees which were genetically modified to either produce S lignin or to decrease lignin content were characterized with a suite of analytic techniques. Syringyl lignin was visualized in the secondary xylem of one genetic line with Maule staining. Solid-state nuclear magnetic resonance identified the S lignin units were coupled into the lignin through β-O-4 linkages, and thioacidolysis measured approximately 13% S lignin content in the same sample. Reductions of the lignin of as much as 33% were observed in the transgenics. To better understand how these modifications affect bioconversion, their amenability to hot water and dilute acid pretreatments and enzymatic hydrolysis was evaluated. Lignin reductions resulted in 1.9-3.2-fold increases in glucose release compared to the control. However, no apparent benefit was observed by S lignin incorporation at the concentrations reported in this study. Finally, these results highlight the potential for softwood cell wall properties to be improved for bioenergy/biochemical applications.

09 BIOMASS FUELS↗
DOE OSTI2023

Additive manufacturing process parameter determination for a new Fe-C-Cu alloy

As a potential replacement for stainless steel alloys commonly used to print parts with laser powder bed fusion, a new Cu precipitation strengthened ferrous alloy, with composition Fe-0.2C-6Cu (wt%), was recently developed. This material is Co- and Ni-free, printable, has mechanical properties comparable to that of high strength stainless steels (approximately 1300 MPa UTS), and is cost-advantaged relative to existing low-alloy steels for additive manufacturing of parts with complex shapes. To gain traction for broader application, optimal laser powder bed fusion (LPBF) processing conditions to produce nearly defect-free parts without compromising mechanical strength are needed. Here, an optimal processing window based upon laser speeds that achieve minimal porosity was quantified via comparisons of measured melt pool penetration, scan speeds, printed material density and laser beam energy density on a commercial LPBF unit operating at 350 W, 80 μm hatch spacing, and 50 μm layer thickness based upon optimal parameters for 17-4PH. Furthermore, the window is 300 to 500 mm/s to achieve >99.8 % dense Fe-0.2C-6Cu (wt%) specimens. Other defects such as burning, spatter, and lack of fusion were also avoided in this window. The window was validated with in-situ synchrotron X-ray imaging that enabled visualization of the vapor cavity, melting, and solidification during a single laser track scan on a miniature powder bed sample. In addition, in-situ infrared imaging provided temperature fields, cooling rate and solidification range, and confirmed minimal printing defects and spatter within the processing window.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Rotation invariants of vector fields from orthogonal moments

Vector field images are a type of new multidimensional data that appear in many engineering areas. Although the vector fields can be visualized as images, they differ from graylevel and color images in several aspects. In order to analyze them, special methods and algorithms must be originally developed or substantially adapted from the traditional image processing area. Here, we propose a method for the description and matching of vector field patterns under an unknown rotation of the field. Rotation of a vector field is so-called total rotation, where the action is applied not only on the spatial coordinates but also on the field values. Invariants of vector fields with respect to total rotation constructed from orthogonal Gaussian–Hermite moments and Zernike moments are introduced. Their numerical stability is shown to be better than that of the invariants published so far. We demonstrate their usefulness in a real world template matching application of rotated vector fields.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

SU-E-J-112: Intensity-Based Pulmonary Image Registration: An Evaluation Study

Purpose: Accurate alignment of thoracic CT images is essential for dose tracking and to safely implement adaptive radiotherapy in lung cancers. At the same time it is challenging given the highly elastic nature of lung tissue deformations. The objective of this study was to assess the performances of three state-of-art intensity-based algorithms in terms of their ability to register thoracic CT images subject to affine, barrel, and sinusoid transformation. Methods: Intensity similarity measures of the evaluated algorithms contained sum-of-squared difference (SSD), local mutual information (LMI), and residual complexity (RC). Five thoracic CT scans obtained from the EMPIRE10 challenge database were included and served as reference images. Each CT dataset was distorted by realistic affine, barrel, and sinusoid transformations. Registration performances of the three algorithms were evaluated for each distortion type in terms of intensity root mean square error (IRMSE) between the reference and registered images in the lung regions. Results: For affine distortions, the three algorithms differed significantly in registration of thoracic images both visually and nominally in terms of IRMSE with a mean of 0.011 for SSD, 0.039 for RC, and 0.026 for LMI (p<0.01; Kruskal-Wallis test). For barrel distortion, the three algorithms showed nominally no significant difference in terms of IRMSE with a mean of 0.026 for SSD, 0.086 for RC, and 0.054 for LMI (p=0.16) . A significant difference was seen for sinusoid distorted thoracic CT data with mean lung IRMSE of 0.039 for SSD, 0.092 for RC, and 0.035 for LMI (p=0.02). Conclusion: Pulmonary deformations might vary to a large extent in nature in a daily clinical setting due to factors ranging from anatomy variations to respiratory motion to image quality. It can be appreciated from the results of the present study that the suitability of application of a particular algorithm for pulmonary image registration is deformation-dependent.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Synthetic Scientific Image Generation with VAE, GAN, and Diffusion Model Architectures

Generative AI (genAI) has emerged as a powerful tool for synthesizing diverse and complex image data, offering new possibilities for scientific imaging applications. This review presents a comprehensive comparative analysis of leading generative architectures, ranging from Variational Autoencoders (VAEs) to Generative Adversarial Networks (GANs) on through to Diffusion Models, in the context of scientific image synthesis. We examine each model's foundational principles, recent architectural advancements, and practical trade-offs. Our evaluation, conducted on domain-specific datasets including microCT scans of rocks and composite fibers, as well as high-resolution images of plant roots, integrates both quantitative metrics (SSIM, LPIPS, FID, CLIPScore) and expert-driven qualitative assessments. Results show that GANs, particularly StyleGAN, produce images with high perceptual quality and structural coherence. Diffusion-based models for inpainting and image variation, such as DALL-E 2, delivered high realism and semantic alignment but generally struggled in balancing visual fidelity with scientific accuracy. Importantly, our findings reveal limitations of standard quantitative metrics in capturing scientific relevance, underscoring the need for domain-expert validation. We conclude by discussing key challenges such as model interpretability, computational cost, and verification protocols, and discuss future directions where generative AI can drive innovation in data augmentation, simulation, and hypothesis generation in scientific research.

Generative Adversarial Networks↗
DOE OSTI2021

Predicting large-scale pool fire dynamics using an unsteady flamelet- and large-eddy simulation-based model suite

A low-Mach, unstructured, large-eddy-simulation-based, unsteady flamelet approach with a generalized heat loss combustion methodology (including soot generation and consumption mechanisms) is deployed to support a large-scale, quiescent, 5-m JP-8 pool fire validation study. The quiescent pool fire validation study deploys solution sensitivity procedures, i.e., the effect of mesh and time step refinement on capturing key fire dynamics such as fingering and puffing, as mesh resolutions approach O(1) cm. A novel design-order, discrete-ordinate-method discretization methodology is established by use of an analytical thermal/participating media radiation solution on both low-order hexahedral and tetrahedral mesh topologies in addition to quadratic hexahedral elements. Here, the coupling between heat losses and the flamelet thermochemical state is achieved by augmenting the unsteady flamelet equation set with a heat loss source term. Soot and radiation source terms are determined using flamelet approaches for the full range of heat losses experienced in fire applications including radiative extinction. The proposed modeling and simulation paradigm are validated using pool surface radiative heat flux, maximum centerline temperature location, and puffing frequency data, all of which are predicted within 10% accuracy. Simulations demonstrate that under-resolved meshes predict an overly conservative radiative heat flux magnitude with improved comparisons as compared to a previously deployed hybrid Reynolds-averaged Navier–Stokes/eddy dissipation concept-based methodology.

42 ENGINEERING↗
DOE OSTI2022

Visualization of defect induced in-gap states in monolayer MoS 2

Atomic-scale intrinsic defects play a key role in controlling functional electronic properties of two-dimensional (2D) materials. Here, we present a low-temperature scanning–tunneling microscopy and spectroscopy investigation of a common point-defect in monolayer molybdenum disulfide (MoS 2 ). We employ a sample preparation method in which the film surface is never exposed to air so that the native dangling bonds surrounding the defects in the film are preserved. Molybdenum vacancies are identified by their three characteristic in-gap resonances by combining scanning–tunneling measurements with parallel Green’s function-based theoretical modeling. The relative energy shifts between the various in-gap states allow us to identify a relative charge difference between two of the observed vacancies. The role of the substrate on the band structure of the defective MoS 2 monolayer is unveiled. Our study highlights the effects of the substrate on the in-gap states of common defects found in MoS 2 providing a pathway in designing and optimizing 2D materials for electronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The halo light-cone catalogues of ABACUSSUMMIT

We describe a method for generating halo catalogues on the light-cone using the AbacusSummit suite of N-body simulations. The main application of these catalogues is the construction of realistic mock galaxy catalogues and weak lensing maps on the sky. Our algorithm associates the haloes from a set of coarsely spaced snapshots with their positions at the time of light-cone crossing by matching halo particles to on-the-fly light-cone particles. It then records the halo and particle information into an easily accessible product, which we call the AbacusSummit halo light-cone catalogues. Our recommended use of this product is in the halo mass regime of M halo > 2.1 x 10 11 M ⊙ h -1 for the base resolution simulations, i.e. haloes containing at least 100 particles, where the interpolated halo properties are most reliable. To test the validity of the obtained catalogues, we perform various visual inspections and consistency checks. In particular, we construct galaxy mock catalogues of emission-line galaxies (ELGs) at z ~ 1 by adopting a modified version of the AbacusHOD script, which builds on the standard halo occupation distribution (HOD) method by including various extensions. We find that the multipoles of the autocorrelation function are consistent with the predictions from the full-box snapshot, implicitly validating our algorithm. In addition, we compute and output CMB convergence maps and find that the auto- and cross-power spectrum agrees with the theoretical prediction at the sub-per-cent level.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Finding a Needle in the Haystack: Identification of Functionally Important Minority Phases in an Operating Battery

The in-depth understanding of the minority phases’ roles in functional materials, e.g., batteries, is critical for optimizing the system performance and the operational efficiency. Although the visualization of battery electrode under operating conditions has been demonstrated, the development of advanced data-mining approaches is still needed in order to identify minority phases and to understand their functionalities. The present study uses nanoscale X-ray spectromicroscopy to study a functional LiCoO 2 /Li battery pouch cell. The data-mining approaches developed herein were used to search through over 10 million X-ray absorption spectra that cover more than 100 active cathode particles. Two particles with unanticipated chemical fingerprints were identified and further analyzed, providing direct evidence and valuable insight into the undesired side reactions involving the cation dissolution and precipitation as well as the local overlithiation-caused subparticle domain deactivation. As a result, the data-mining approach described in this work is widely applicable to many other structurally complex and chemically heterogeneous systems, in which the secondary/minority phases could critically affect the overall performance of the system, well beyond battery research.

25 ENERGY STORAGE↗
DOE OSTI2016

Photo-induced halide redistribution in organic–inorganic perovskite films

Organic-inorganic perovskites such as CH 3 NH 3 PbI 3 are promising materials for a variety of optoelectronic applications, with certified power conversion efficiencies in solar cells already exceeding 21%. Nevertheless, state-of-the-art films still contain performance-limiting non-radiative recombination sites and exhibit a range of complex dynamic phenomena under illumination that remain poorly understood. Here we use a unique combination of confocal photoluminescence (PL) microscopy and chemical imaging to correlate the local changes in photophysics with composition in CH 3 NH 3 PbI 3 films under illumination. We demonstrate that the photo-induced 'brightening' of the perovskite PL can be attributed to an order-of-magnitude reduction in trap state density. By imaging the same regions with time-of-flight secondary-ion-mass spectrometry, we correlate this photobrightening with a net migration of iodine. In conclusion, our work provides visual evidence for photo-induced halide migration in triiodide perovskites and reveals the complex interplay between charge carrier populations, electronic traps and mobile halides that collectively impact optoelectronic performance.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Outline Shape Analysis on the Trochlear Constriction and Olecranon Fossa of the Humerus: Insights for Sex Estimation and a New Computational Tool,

Abstract Sex estimation through visual analysis of the distal humerus can contribute to establishing the biological profile of an unidentified skeletal individual. Using statistical shape modeling, the trochlear constriction open curves and olecranon fossa closed outlines of 151 humeri were digitized and analyzed. The shape configurations exhibited strikingly different degrees of sexual dimorphism when evaluated using linear discriminant analysis with leave‐one‐out cross‐validation. The trochlear constriction performed poorly, correctly classifying 63.6% of the individuals. However, the olecranon fossa showed high sexual dimorphism, presenting a 94.0% accuracy. A simpler model using only two principal components was also generated. While the accuracy is slightly inferior (88.1%), it has the advantage of being constrained to bidimensional components that were translated into morphoscopic variables within a simulator interface. This allowed us to implement the method through a web application that does not require users to be trained in landmark digitization or have knowledge of geometric morphometrics.

Ammer, Saskia↗
DOE OSTI2021

Visualizing band selective enhancement of quasiparticle lifetime in a metallic ferromagnet

Abstract Electrons navigate more easily in a background of ordered magnetic moments than around randomly oriented ones. This fundamental quantum mechanical principle is due to their Bloch wave nature and also underlies ballistic electronic motion in a perfect crystal. As a result, a paramagnetic metal that develops ferromagnetic order often experiences a sharp drop in the resistivity. Despite the universality of this phenomenon, a direct observation of the impact of ferromagnetic order on the electronic quasiparticles in a magnetic metal is still lacking. Here we demonstrate that quasiparticles experience a significant enhancement of their lifetime in the ferromagnetic state of the low-density magnetic semimetal EuCd 2 As 2 , but this occurs only in selected bands and specific energy ranges. This is a direct consequence of the magnetically induced band splitting and the multi-orbital nature of the material. Our detailed study allows to disentangle different electronic scattering mechanisms due to non-magnetic disorder and magnon exchange. Such high momentum and energy dependence quasiparticle lifetime enhancement can lead to spin selective transport and potential spintronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Direct observation of electric field induced pattern formation and particle aggregation in ferrofluids

Ferrofluids typically respond to magnetic fields and can be manipulated by external magnetic fields. Here, we report on formation of visually observable patterns in a diluted low-polarity ferrofluid exposed to external electric fields. This presents a specific type of ferrofluid structure driven by a combined effect of electrohydrodynamics and electrical body forces. The free charge and permittivity variation are considered to play a key role in the observed phenomenon. The corresponding changes in the ferrofluid structure have been found at nanoscale as well. By small-angle neutron scattering (SANS), we show that the magnetic nanoparticles aggregate in direct current (dc) electric field with a strong dependence on the field intensity. The anisotropic aggregates preferably orient in the direction of the applied electric field. Conducting SANS experiments with alternating current (ac) electric fields of various frequencies, we found a critical frequency triggering the aggregation process. Our experimental study could open future applications of ferrofluids based on insulating liquids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Giant spin-selective bandgap renormalization in CsPbBr 3 colloidal nanocrystals

The spin-dependence of the strongly correlated phenomena and many-body interactions play an important role in quantum information science. In particular, it is quite interesting but unclear how the spin degree of freedom ramifies the bandgap renormalization, one of the fundamental many-body phenomena. We report the first room-temperature observation of giant spin-selective bandgap renormalization (SS-BGR) in CsPbBr 3 colloidal nanocrystals using time-resolved circularly polarized femtosecond pump-probe spectroscopy. The SS-BGR results from many-body interactions among carriers with the same spin that renormalize their joint density of states by 57+/- 1 meV, visualized here as photoinduced absorption (PIA) below band-edge transition energy when the pump and probe are co-polarized. The hallmark result of spectrally resolved SS-BGR is in stark contrast to the usually submerged signal in II-VI and III-V semiconductors and is 3 orders of magnitude larger than that observed in Ge/SiGe quantum wells, highlighting the unique and beneficial band structure of the metal-halide semiconductors. We propose that the PIA, due to SS-BGR, can be used to describe the spin-polarization and spin-relaxation dynamics. The experimental and theoretical findings open up new possibilities for optical manipulation of spin degrees of freedom and their many-body interactions in metal-halide perovskite nanocrystals for potential room-temperature applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Simultaneous and Constrained Calibration of Multiple Hyperspectral Images Through a New Generalized Empirical Line Model

The empirical line (EL) calibration method is commonly used for atmospheric correction of remotely sensed spectral images and recovery of surface reflectance. The current EL-based methods are applicable to calibrate only single images. Therefore, the use of the EL calibration is impractical for imaging campaigns, where many (partially overlapped) images are acquired to cover a large area. In addition, the EL results are unconstrained and an undesired reflectance with negative values or larger than 100% can be obtained. In this paper, we use the standard EL model to formulate a new generalized empirical line (GEL) model. Based on the GEL, we present a novel method for simultaneous and constrained calibration of multiple images. This new method allows for calibration through multiple image constrained empirical line (MIcEL) and three additional calibration modes. Given a set of images, we use the available ground targets and automatically extracted tie points between overlapping images to calibrate all the images in the set simultaneously. Quantitative and visual assessments of the proposed method were carried out relatively to the off-the-shelf method quick atmospheric correction (QUAC), using real hyperspectral images and field measurements. The results clearly show the superiority of MIcEL with respect to the minimization of the difference between the reflectance values of the same object in different overlapping images. An assessment of the absolute accuracy, with respect to 11 field measurement points, shows that the accuracy of MIcEL, with an average mean absolute error (MAE) of ~11%, is comparable with respect to the QUAC.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

GridSTIX

SF-25-112 Grid-STIX is a comprehensive extension of the STIX (Structured Threat Information Expression) 2.1 ontology specifically designed for electrical grid cybersecurity applications. This ontology provides a standardized, machine-readable framework for modeling grid assets, operational technology devices, threats, vulnerabilities, supply chain risks, and security relationships in electrical power systems. ## Key Features - **Comprehensive Grid Coverage**: Physical assets, OT devices, grid components, sensors, and energy storage systems - **Zero Trust Architecture**: Policy decision points, enforcement points, trust brokers, and continuous monitoring - **AMI Infrastructure**: Advanced metering networks, head-end systems, mesh gateways, and MDM systems - **Advanced Security Modeling**: Attack patterns, vulnerabilities, mitigations, and supply chain risks - **Critical Grid Relationships**: Power flow, protection, control, and synchronization relationships - **Supply Chain Security**: Supplier modeling, country of origin tracking, and risk assessment - **Protocol Support**: DNP3, Modbus, IEC 61850, IEC 60870-5-104, OPC-UA, and IEEE standards - **Python Code Generation**: Automated STIX-compliant Python class generation from ontologies - **Interactive Visualization**: Enhanced HTML network graphs with grid-specific categorization - **STIX 2.1 Compliance**: Full compatibility with STIX threat intelligence ecosystem

Blakely, Benjamin [Argonne National Laboratory (AN↗
DOE OSTI2023

Utah FORGE: Fault Reactivation Through Fluid Injection Induced Seismicity Laboratory Experiments

Included are results from shear reactivation experiments on laboratory faults pre-loaded close to failure and reactivated by the injection of fluid into the fault. The sample comprises a single-inclined-fracture (SIF) transecting a cylindrical sample of Westerly granite. All experiments are conducted at ambient temperature and follow a similar protocol: (i) application of confining stresses (3MPa) on the fault fully saturated with DI water, (ii) shear-mobilization through the increase of axial loading at a constant displacement rate until a post-peak steady-state condition is reached, (iii) reduction of axial loading and related shear stress to a prescribed fraction of the peak steady-state frictional strength (typically 60% to 90%, representing intermediate to high magnitudes) and (iv), fault reactivation triggered by a stepwise increase of pore pressure on the fault in 0.1 MPa increments held constant for 1-5 minutes. Mechanical data from three ISCO pumps connected to a Temco pressure vessel measure axial, confining, and fault-related parameters, including fluid pressure (kPa), fluid flow rate (mL/min), and axial displacement (mm). See included code for initial data analysis and visualization for select experiments. Resource names represent experiment numbers found in the "Read Me" file, which describes each experimental setup and parameters.

15 GEOTHERMAL ENERGY↗