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DOE OSTI2022

Li-ion Battery Material phase prediction through Hierarchical Curriculum Learning

Li-ion Batteries (LIB), one of the most efficient energy storage devices, are widely adopted in many industrial applications. Imaging data of these battery electrodes obtained from X-ray tomography can explain the distribution of material constituents and allow reconstructions to study electron transport pathways. Therefore, it can eventually help quantify various associated properties of electrodes (e.g., volume-specific surface area, porosity) which determine the performance of batteries. However, these images often suffer from low image contrast between multiple material constituents , making it difficult for humans to distinguish and characterize these constituents through visualization. A minor error in detecting distributions among the material constituents can lead to a high error in the calculated parameters of material properties.We present a novel hierarchical curriculum learning framework to address the complex task of estimating material constituent distribution in battery electrodes. To provide spatially smooth prediction, our framework comprises three modules: (i) an uncertainty-aware model trained to yield inferences conditioned upon global knowledge of material distribution, (ii) a technique to capture relatively more fine-grained (local) distributional signals, (iii) an aggregator to appropriately fuse the local and global effects towards obtaining the final distribution.

Tabassum, Anika↗

NASA NTRSDate not supplied

Variance Decomposition of MEDLI2 Reconstructed Heating Using Neural Networks

The Mars Entry, Descent, and Landing Instrumentation (MEDLI2) sensor suite collected data during entry of the Mars 2020 Perseverance rover into Mars’ atmosphere. An inverse estimation of the backshell and heatshield surface aeroheating was performed, using the data from the MEDLI2 Instrumented Sensor Plugs, a network of thermocouples embedded within the thermal protection system across the aeroshell. Monte Carlo analysis was conducted to assess the sensitivity of the surface heat rate, temperature, and heat load to uncertainties in thermocouple depth and material properties. In this paper, a variance decomposition method using Sobol indices was employed to understand the relative contributions of each uncertainty parameter. Performing this analysis using results from the inverse analysis tool FIAT_Opt was found to require incredibly high computation time, and thus machine learning models were trained and evaluated as a surrogate model for FIAT_Opt. This paper demonstrates that machine learning models can be an efficient, accurate alternative to state-of-the-art inverse analysis tools like FIAT_Opt, especially for computationally-expensive processes. Using these models, the sensitivity analysis showed that uncertainties in heat capacity and thermal conductivity were the main drivers for the overall uncertainty in peak reconstructed heating and heat load.

H S Alpert↗

DOE OSTI2025

Designing Antifouling and Antimicrobial Interfaces: Structural Characterization using CryoEM, Automated Microscopy, and AI Image Segmentation

The design of functionalized surfaces for interactions with biological systems is critical across sectors such as healthcare, energy, and agriculture. Tailoring materials for specific applications, such as antifouling and antimicrobial surfaces, demands a comprehensive understanding of topology and chemistry across multiple length and time scales on both biological and materials systems. This work presents the development and characterization of nanostructured surfaces with controlled topographies and chemistries that enhance bacterial membrane disruption, reduce biofilm formation, and improve antimicrobial and antifouling capabilities. Two specific use cases will be presented - the use of cellulose nanocrystals (CNCs) for bacterial growth inhibition and the development of antifouling surfaces to prevent protein and bacterial adsorption [1-4]. By leveraging large language models (LLMs) for image segmentation and training [5], we enable automated analysis of terabyte-scale cryogenic electron microscopy (cryoEM) datasets. This analysis provides statistical insights into the biotic/abiotic interface and facilitates automated electron microscopy experiments to mitigate time and dose. The integration of cryogenic electron tomography (cryoET) and cryogenic focused ion beam (cryoFIB) milling enables high-resolution, near-native-state imaging and 3D reconstructions of bio/material interfaces [6]. Orthogonal characterization techniques and computational modeling further enhances our understanding, offering a robust platform for the design and optimization of next-generation functional surfaces [7].

Williams, Alexis [ORNL] (ORCID:0000000252835822)↗

DOE OSTI2025

Calibration and Performance of the ICARUS Detector at Fermilab

ICARUS is the largest Liquid Argon Time Projection Chamber (LArTPC) in operation and serves as the Far Detector of the Short Baseline Neutrino (SBN) program at Fermilab. Precise detector calibration is essential for reliable energy reconstruction and for maximizing the physics reach of the experiment. In this talk, I will describe the energy and timing calibration procedures developed at ICARUS. Thanks to the abundant flux of cosmic ray muons at the surface, the TPC response to ionization charge has been equalized across the detector, removing non-uniformities and in-transparency effects. A novel data-driven procedure has been used to tune the simulation of ionization signals and electronics noise yielding close agreement between Monte Carlo and data with minimal residual bias in reconstructed charge. In addition, the light detection system has been calibrated to sub-nanosecond timing resolution. This precision enables efficient cosmic background rejection and accurate synchronization of neutrino interactions with the time structure of both the Booster Neutrino Beam (BNB) and Neutrinos at the Main Injector (NuMI) beam. Together, these efforts demonstrate the robust performance of the detector and provide critical experience for future large LArTPCs, such as DUNE.

Vicenzi, Matteo [Brookhaven]↗

NASA NTRSDate not supplied

Lessons Learned from Aerothermal Flight Data on NASA Mars Entry Vehicles

The NASA Mars Science Laboratory (MSL) and Mars 2020 entry vehicles included temperature measurements inside and direct heat flux on the surface of the thermal protection system (TPS) material. The instrumentation was included to begin addressing predictive capabilities for aerodynamic heating and ablative TPS material response. The MSL aeroshell included temperature measurements at seven heatshield locations, from which total aerodynamic heating was reconstructed. The Mars 2020 instrumentation suite included eleven heatshield measurement locations and new backshell measurements at nine locations: six with temperature sensors, two with sensors to directly measure total heat flux, and one to measure radiative heat flux. Both instrumentation suites returned full sets of data, with all temperature sensors nearest to the surface surviving entry, indicating minimal material recession. Heatshield boundary layer transition (BLT) was observed for both vehicles prior to the time of peak heating, with transition starting near the shoulder and progressing towards the stagnation area. MSL’s higher speed on approach to Mars resulted in higher total heating compared to Mars 2020, with the maximum occurring near the heatshield’s leeside shoulder. The Mars 2020 backshell heating data indicate significant contributions from shock layer radiation. Heating from Navier-Stokes flowfield calculations are in family with reconstructed heating. The paper covers the instrumentation, BLT and reconstructed heating on both heatshields, backshell heating for Mars 2020, TPS performance, and predicted versus reconstructed heat fluxes. Opportunities for improved design approaches for future Mars missions are discussed, especially for the upcoming Mars Sample Return mission.

Mars Science Laboratory↗

NASA NTRSDate not supplied

Lessons Learned from Aerothermal Flight Data on NASA Mars Entry Vehicles

Mars Science Laboratory↗

DOE OSTI2018

Pore-scale study of effects of macroscopic pores and their distributions on reactive transport in hierarchical porous media

For applications of reactive transport in porous media, optimal porous structures should possess both high surface area for reactive sites loading and low mass transport resistance. Hierarchical porous media with a combination of pores at different scales are designed for this purpose. In this paper, using the lattice Boltzmann method, pore-scale numerical studies are conducted to investigate diffusion-reaction processes in 2D hierarchical porous media generated by self-developed reconstruction scheme. Complex interactions between porous structures and reactive transport are revealed under different conditions. Simulation results show that adding macropores can greatly enhance the mass transport, but at the same time reduce the reactive surface, leading to complex change trend of the total reaction rate. Effects of gradient distribution of macropores within the porous medium are also investigated. It is found that a front-loose, back-tight (FLBT) hierarchical structure is desirable for enhancing mass transport, increasing total reaction rate, and improving catalyst utilization. Finally, on the whole, from the viewpoint of reducing cost and improving material performance, hierarchical porous structures, especially gradient structures with the size of macropores gradually decreasing along the transport direction, are desirable for catalyst application.

42 ENGINEERING↗

DOE OSTI2018

Conservative fourth-order finite-volume Vlasov–Poisson solver for axisymmetric plasmas in cylindrical (r,v r ,v θ ) phase space coordinates

In this paper, a fourth-order finite-volume Vlasov–Poisson algorithm is developed for simulating axisymmetric plasma configurations in ( r , v r , v θ ) phase space coordinates. The Vlasov equation for cylindrical phase space coordinates is cast into conservation-law form and is discretized on a structured grid. The conservative finite-volume discretization is based on fifth-order upwind reconstructions of the distribution function and a fourth-order quadrature rule that accounts for transverse variations of fluxes along control volume surfaces. High-order specular reflection boundary conditions enable high-fidelity treatment of plasma distribution functions at the axis and at wall boundaries. The numerical method is applied to simulate a confined uniform neutral gas to assess convergence properties for an equilibrium system in which effects of finite-temperature and acceleration due to centrifugal and Coriolis forces are present. The discretization is also applied to a Z-pinch configuration to study electrostatic ion confinement and the dynamics of the associated breathing mode. Simulations show that the ion distribution function exhibits non-Maxwellian features and that a temperature anisotropy develops and is sustained. Finally, the finite-volume implementation is demonstrated to converge at fourth-order for both applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Equilibrium reconstruction with 3D eddy currents in the Lithium Tokamak eXperiment

Axisymmetric free-boundary equilibrium reconstructions of tokamak plasmas in the Lithium Tokamak eXperiment (LTX) are performed using the PSI-Tri equilibrium code. Reconstructions in LTX are complicated by the presence of long-lived non-axisymmetric eddy currents generated by a vacuum vessel and first wall structures. To account for this effect, reconstructions are performed with additional toroidal current sources in these conducting regions. The eddy current sources are fixed in their poloidal distributions, but their magnitude is adjusted as part of the full reconstruction. Eddy distributions are computed by toroidally averaging currents, generated by coupling to vacuum field coils, from a simplified 3D filament model of important conducting structures. The full 3D eddy current fields are also used to enable the inclusion of local magnetic field measurements, which have strong 3D eddy current pick-up, as reconstruction constraints. Using this method, equilibrium reconstruction yields good agreement with all available diagnostic signals. Here, an accompanying field perturbation produced by 3D eddy currents on the plasma surface with a primarily n = 2, m = 1 character is also predicted for these equilibria.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1989

Range profiles and images of a loaded straight wire

The range-profiles and images of a straight wire without and with lumped impedance loading are discussed and demonstrated. The scattering mechanisms of a straight wire are qualitatively analyzed using the method of moments. Plots of range profiles at different aspect angles show that surface traveling waves are important scattering mechanisms of a straight wire. The presence of traveling wave makes ringlike artifacts appear in the reconstructed images. It was found that lumped impedance loading can effectively distort the range profiles and microwave images of a wire scatterer. In addition, randomly varied reactive loading can generate random peaks in the range profiles.

Li, Hsueh-Jyh↗

NASA NTRS2012

Radiation Coupling with the FUN3D Unstructured-Grid CFD Code

The HARA radiation code is fully-coupled to the FUN3D unstructured-grid CFD code for the purpose of simulating high-energy hypersonic flows. The radiation energy source terms and surface heat transfer, under the tangent slab approximation, are included within the fluid dynamic ow solver. The Fire II flight test, at the Mach-31 1643-second trajectory point, is used as a demonstration case. Comparisons are made with an existing structured-grid capability, the LAURA/HARA coupling. The radiative surface heat transfer rates from the present approach match the benchmark values within 6%. Although radiation coupling is the focus of the present work, convective surface heat transfer rates are also reported, and are seen to vary depending upon the choice of mesh connectivity and FUN3D ux reconstruction algorithm. On a tetrahedral-element mesh the convective heating matches the benchmark at the stagnation point, but under-predicts by 15% on the Fire II shoulder. Conversely, on a mixed-element mesh the convective heating over-predicts at the stagnation point by 20%, but matches the benchmark away from the stagnation region.

Wood, William A.↗

NASA NTRS1987

Si(111) cleavage and the (2 x 1) reconstruction process

Using a computer simulation technique with a semiempirical potential, a Si crystal was cleaved along the (111) plane. The pi-bonded chain structural features of the Si(111) cleavage surface are observed and found to be a consequence of the dynamics of this cleavage process and seem not to be influenced by the final energetics.

Pearson, E. M.↗

DOE OSTI2025

Assessing methods in fusion and fitting for time series construction in remote sensing-based earth observations

This study evaluates the comparative performance of spatiotemporal fusion and time-series fitting methods for constructing high-spatiotemporal-resolution remote sensing time-series data. Due to in-class similarity of fusion methods and fitting methods, we employ the Fit-FC (Fitting, spatial Filtering, and residual Compensation) model as a representative fusion method and the linear harmonic fitting model as a representative fitting method. Both Fit-FC and the linear harmonic fitting are widely used for high-spatiotemporal-resolution time-series data construction, and we modify the original Fit-FC model to enable automatic time-series fusion. To ensure data representativeness, we use 3 years (2019–2021) of Harmonized Landsat and Sentinel-2 surface reflectance datasets and Terra MCD43A4 products. Eight experimental regions are selected worldwide to guarantee generalization of the comparative performance between fusion and fitting methods, covering diverse land-use types (cropland, developed land, forest, and grassland) and varying climatological conditions. Time-series of NDVI and surface reflectance are analyzed under both actual observations and simulated data-missing scenarios. The constructed time-series data reveals that (1) the modified Fit-FC and linear harmonic fitting model achieve excellent performance in constructing high-resolution time-series images; (2) the fusion method outperforms the fitting method in constructing time-series of NDVI and surface reflectance images in cropland-, forest-, and grassland-dominated regions; (3) both methods achieve comparable performance in developed-dominated regions; (4) the fusion method is more robust to missing data, and better captures abrupt phenological transitions under conditions of continuous missing data; (5) the fitting method is computationally more efficient, making it suitable for large-scale time-series image reconstruction. This study provides valuable insights for selecting optimal strategies to generate high-resolution time-series images across diverse application scenarios and lays a foundation for extensions to other vegetation indices or land surface variables.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Modeling of resistive plasma response in toroidal geometry using an asymptotic matching approach

The method of solving the linear resistive plasma response, based on the asymptotic matching approach, is developed for full toroidal tokamaks by upgrading the resistive DCON code [A. H. Glasser, Z. R. Wang, and J.-K. Park, Phys. Plasmas 23, 112506 (2016)]. The derived matching matrix, asymptotically matching the outer and inner regions, indicates that the applied three dimension (3-D) magnetic perturbations contribute additional small solutions at each resonant surface due to the toroidal coupling of poloidal modes. In contrast, the resonant harmonic only affects the corresponding resonant surface in the cylindrical plasma. Additionally, the solution of the ideal outer region is critical to the asymptotic matching and is challenging in toroidal geometry due to the singular power series solution at the resonant surfaces. Thus, a systematic verification of the outer region Δ' matrix is made by reproducing the well-known analytical Δ' result in Furth et al. [Phys. Fluids 16, 1054–1063 (1073)] and by making a quantitative benchmark with the PEST3 code [A. Pletzer and R. L. Dewar, J. Plasma Phys. 45, 427–451 (1991)]. Finally, the reconstructed numerical solution of the resistive plasma response from the toroidal matching matrix is presented. Compared with the ideal plasma response, the global structure of the response can be affected by the small finite island at the resonant surfaces.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Numerical algorithms for water waves with background flow over obstacles and topography

Abstract We present two accurate and efficient algorithms for solving the incompressible, irrotational Euler equations with a free surface in two dimensions with background flow over a periodic, multiply connected fluid domain that includes stationary obstacles and variable bottom topography. One approach is formulated in terms of the surface velocity potential while the other evolves the vortex sheet strength. Both methods employ layer potentials in the form of periodized Cauchy integrals to compute the normal velocity of the free surface, are compatible with arbitrary parameterizations of the free surface and boundaries, and allow for circulation around each obstacle, which leads to multiple-valued velocity potentials but single-valued stream functions. We prove that the resulting second-kind Fredholm integral equations are invertible, possibly after a physically motivated finite-rank correction. In an angle-arclength setting, we show how to avoid curve reconstruction errors that are incompatible with spatial periodicity. We use the proposed methods to study gravity-capillary waves generated by flow around several elliptical obstacles above a flat or variable bottom boundary. In each case, the free surface eventually self-intersects in a splash singularity or collides with a boundary. We also show how to evaluate the velocity and pressure with spectral accuracy throughout the fluid, including near the free surface and solid boundaries. To assess the accuracy of the time evolution, we monitor energy conservation and the decay of Fourier modes and compare the numerical results of the two methods to each other. We implement several solvers for the discretized linear systems and compare their performance. The fastest approach employs a graphics processing unit (GPU) to construct the matrices and carry out iterations of the generalized minimal residual method (GMRES).

Ambrose, David M.↗

NASA NTRS2000

TE/TM Simulations of Interferometric Measurements

Interferometric synthetic aperture radar (IFSAR) measurements at X-, C-, L-, and P-band are used to derive ground topography at meter level resolution. Interpretation of the derived topography requires attention due to the complex interaction of the radar signal with ground cover. The presence of penetrable surfaces such as vegetation, and tree canopies poses a challenge since the depth of penetration depends on a number of parameters such as the operating radar frequency, polarization, incident angle, as well as terrain structure. The dependence of the reconstructed topography on polarization may lead to the characterization of the ground cover. Simulation of interferometric measurements is useful for interpretation of the derived topography (B. Houshmand, Proceedings of URSI, 314, 1997). In this talk , time domain simulations for interferometric measurement for TE- and TM- polarization are presented. Time domain simulation includes the effects of the surface material property as well geometry comparable the radar signal wavelength (B. Houshmand, Proceedings of the URSI, 25, 1998). The IFSAR simulation is carried out in two steps. First, the forward scattering data is generated based on full wave analysis. Next, the electromagnetic information is inverted to generate surface topography. This inversion is based on the well known IFSAR processing technique which is composed of signal compression, and formation of an interferogram. The full wave forward scattering data is generated by the scattered-field formulation of the FDTD algorithm. The simulation is carried out by exciting the computational domain by a radar signal. The scattered field is then computed and translated to the receiving interferometric antennas using the time-domain Huygen's principle. The inversion process starts by compressing the time-domain data. The range compressed data from both receivers are then coregistered to form an interferogram. The resulting interferogram is then related to the ground topography using the radar imaging geometry. In this talk, the simulation results are compared with the C-band TM IFSAR derived topography, and the TE/TM SAR images at L-Band.

Houshmand, Bijan↗

DOE OSTI2023

Slip localization behavior at triple junctions in nickel-base superalloys

Incipient slip localization in the vicinity of hundreds of grain boundary triple junctions (TJs) in a lightly deformed nickel-base superalloy IN718 is studied using a combination of three-dimensional (3D) crystal plasticity finite element (CPFE) modeling, high resolution digital image correlation (HR-DIC) and 3D electron back-scatter diffraction tomography (3D EBSD). A 3D reconstruction method enables identification of thousands of TJs and correspondence of any observed slip bands with their originating TJ lines below the specimen surface. Here, we present a large-scale CPFE model of the experimental 3D microstructure composed of high-fidelity representation of the TJ lines and the boundaries and interiors of the parent grains and use it to calculate the local micromechanical response and slip activity of all TJs at the onset of macroscopic yielding. Statistical analysis of the calculated quantities reveal TJs develop larger stress concentration and grain-average re-orientation than grain interiors and grain boundaries, however no substantial differences in cumulative slip were found among these microstructural regions. We find that TJs with observed slip bands generate lower grain-average re-orientation, fewer active slip systems, and more localized slip on a single system than those without. The distinctions in the reorientation and slip activity are stronger in TJs that experience more intense slip.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Two-color pyrometry based flame to fuel surface radiative heat flux diagnostic using flamelets

In this study, a non-intrusive two-color pyrometry based radiative heat flux diagnostic is presented that accounts for the self-absorption effects. This diagnostic relies on looking up the flame temperature and soot volume fraction using the ratio of color intensities obtained from digital cameras and numerical solutions of 1D steady-state diffusion flames. Virtual two color pyrometry of computed flame show a unique one-to-one mapping of strained flames with intensity ratio; thereby allowing flames to be indexed and creation of a two-color flamelet manifold (TCFM). The TCFM is a function of two variables; the ratio of red to green intensities (flame index) and physical distance to the stoichiometric surface defined using a level-set function. The developed diagnostic is used in upward flame spread experiments where an approximate flame hull reconstruction method is applied to provide the 3D level-set function and intensity ratio for use of TCFM to provide radiative absorption properties for 3D ray tracing. Accounting for self- absorption effects provide improved soot volume fraction estimates. In conclusion, the radiative heat flux estimates are found to be in very good agreement with literature and improved results are obtained near the flame base.

42 ENGINEERING↗