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DOE OSTI2022

Machine learning predictions for local electronic properties of disordered correlated electron systems

We present a scalable machine learning (ML) model to predict local electronic properties such as on-site electron number and double occupation for disordered correlated electron systems. Our approach is based on the locality principle, or the nearsightedness nature, of many-electron systems, which means local electronic properties depend mainly on the immediate environment. A ML model is developed to encode this complex dependence of local quantities on the neighborhood. We demonstrate our approach using the square-lattice Anderson-Hubbard model, which is a paradigmatic system for studying the interplay between Mott transition and Anderson localization. We develop a lattice descriptor based on the group-theoretical method to represent the on-site random potentials within a finite region. The resultant feature variables are used as input to a multilayer fully connected neural network, which is trained from data sets of variational Monte Carlo (VMC) simulations on small systems. We show that the ML predictions agree reasonably well with the VMC data. Our work underscores the promising potential of ML methods for multiscale modeling of correlated electron systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Multiscale Characterization of Additive Manufacturing Components with Computed Tomography, 3D X-ray Microscopy, and Deep Learning

Additive manufacturing (AM) facilitates the creation of complex-geometry parts, driving advancements in lightweight aerospace components, high-efficiency engine cooling channels, and customized medical implants. However, ensuring the quality and reliability of AM parts remains challenging due to internal defects, surface irregularities, porosity, and residual trapped powder, which are often inaccessible to traditional inspection methods. Recent developments in X-ray computed tomography (XCT) and 3D X-ray microscopy (XRM), particularly systems equipped with resolution-at-a-distance (RaaD™) capabilities, enable high-resolution, non-destructive evaluation of AM components across multiple scales, from sub-micrometer to macroscopic levels. This paper explores modern XCT and XRM techniques for multiscale characterization of AM parts, focusing on their ability to detect and analyze defects such as porosity, cracks, inclusions, and surface roughness, while offering insights into defect formation mechanisms, material properties, and process-induced variations. The integration of deep learning (DL) frameworks, including Simurgh, DeepRecon, and DeepScout, enhances XCT/XRM workflows by reducing scan times, improving resolution recovery, and enabling accurate defect detection even with limited projection data. These DL-based methods overcome limitations of traditional reconstruction techniques, enabling faster, more reliable characterization of dense materials like Inconel 718 and novel alloys such as AlCe. Applications include process parameter optimization, high-throughput quality control, and multistage AM process evaluation, with DL-enhanced workflows accelerating analysis times from weeks to days. Correlative imaging approaches further validate XCT and XRM data against scanning electron microscopy (SEM) images of physically sectioned samples, confirming the accuracy of DL-based reconstructions and enabling comprehensive defect analysis. While challenges remain in generalizing DL models to diverse materials and imaging conditions, improvements in resolution, noise reduction, and defect detection highlight the transformative potential of these methods. This multiscale and correlative approach enables precise identification and correlation of microstructural features with the overall performance of AM components. By integrating advanced XCT, XRM, and DL techniques, this paper demonstrates a significant leap forward in AM characterization, offering valuable insights into the relationships between processing parameters, microstructure, and part performance, and driving innovations that enhance the quality and reliability of AM products for demanding industrial applications.

Additive manufacturing↗

DOE OSTI2023

A state-of-the-art review of experimental and computational studies of granular materials: Properties, advances, challenges, and future directions

Modeling of heterogeneous materials and media is a problem of fundamental importance to a wide class of phenomena and systems, ranging from condensed matter physics, soft materials, and composite media to porous media, biological systems, geosystems, ceramic engineering, pharmaceutical science and even in space discoveries. Among the most important materials are granular systems, which have received intense interest from the engineering, physics, and mathematics communities. In this review paper, the recent developments and new advances in experimental, and computational methods on a variety of scales and physics that extend understanding to a wide range of materials and phenomena are reviewed. Experimental advances include computed neutron and nanometer-scale tomography, magnetic resonance imaging, refractive index matching, digital image correlation, acoustic emission analysis, and the most recent 4D techniques. Furthermore, a tremendous shift has occurred from the continuum scale to micro-scale and developing multiscale approaches. As such, various computational methods, including, constitutive modeling, discrete modeling, and multiscale approaches, have been developed. In conclusion, aside from all these evolutions, more complicated modeling called coupled, or multiphysics, systems representing a simultaneous presence of heat, fluid, chemical variation, and mechanical effect are also explored.

36 MATERIALS SCIENCE↗

NASA NTRS2013

The Effect of Fiber Strength Stochastics and Local Fiber Volume Fraction on Multiscale Progressive Failure of Composites

Continuous fiber unidirectional polymer matrix composites (PMCs) can exhibit significant local variations in fiber volume fraction as a result of processing conditions that can lead to further local differences in material properties and failure behavior. In this work, the coupled effects of both local variations in fiber volume fraction and the empirically-based statistical distribution of fiber strengths on the predicted longitudinal modulus and local tensile strength of a unidirectional AS4 carbon fiber/ Hercules 3502 epoxy composite were investigated using the special purpose NASA Micromechanics Analysis Code with Generalized Method of Cells (MAC/GMC); local effective composite properties were obtained by homogenizing the material behavior over repeating units cells (RUCs). The predicted effective longitudinal modulus was relatively insensitive to small (~8%) variations in local fiber volume fraction. The composite tensile strength, however, was highly dependent on the local distribution in fiber strengths. The RUC-averaged constitutive response can be used to characterize lower length scale material behavior within a multiscale analysis framework that couples the NASA code FEAMAC and the ABAQUS finite element solver. Such an approach can be effectively used to analyze the progressive failure of PMC structures whose failure initiates at the RUC level. Consideration of the effect of local variations in constituent properties and morphologies on progressive failure of PMCs is a central aspect of the application of Integrated Computational Materials Engineering (ICME) principles for composite materials.

multiscale analysis↗

DOE OSTI2024

Scalable Multiphysics Block Preconditioning for Low Mach Number Compressible Resistive MHD with Application to Magnetic Confinement Fusion

This study investigates multiphysics block preconditioners that are critical in devising scalable Newton–Krylov iterative solvers for longer time-scale fully implicit fluid plasma models. The specific model of interest is the visco-resistive, low Mach number, compressible magnetohydrodynamics (MHD) model. This model describes the dynamics of conducting fluids in the presence of electromagnetic fields and can be used to study aspects of astrophysical phenomena, important science and technology applications, and basic plasma physics. The specific application of interest that motivates this study is the macroscopic simulation of longer time-scale stability and disruptions of magnetic confinement fusion devices, specifically the ITER Tokamak. The computational solution of the governing balance equations for mass, momentum, heat transfer, and magnetic induction for resistive MHD systems can be extremely challenging. These difficulties arise from both the strong nonlinear, nonsymmetric coupling of fluid and electromagnetic phenomena as well as the significant range of time and length scales that the interactions of these physical mechanisms produce. To handle the range of time and spatial scales of interest, a fully implicit unstructured variational multiscale finite element formulation is employed. For the scalable solution of the Newton linearized systems, fully coupled block preconditioners are designed to leverage algebraic multigrid subsolves. In conclusion, results are presented for the strong and weak scaling of the method as well as the robustness of these techniques for a large range of Lundquist numbers.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2013

Stochastic Nonlinear Response of Woven CMCs

It is well known that failure of a material is a locally driven event. In the case of ceramic matrix composites (CMCs), significant variations in the microstructure of the composite exist and their significance on both deformation and life response need to be assessed. Examples of these variations include changes in the fiber tow shape, tow shifting/nesting and voids within and between tows. In the present work, the influence of scale specific architectural features of woven ceramic composite are examined stochastically at both the macroscale (woven repeating unit cell (RUC)) and structural scale (idealized using multiple RUCs). The recently developed MultiScale Generalized Method of Cells methodology is used to determine the overall deformation response, proportional elastic limit (first matrix cracking), and failure under tensile loading conditions and associated probability distribution functions. Prior results showed that the most critical architectural parameter to account for is weave void shape and content with other parameters being less in severity. Current results show that statistically only the post-elastic limit region (secondary hardening modulus and ultimate tensile strength) is impacted by local uncertainties both at the macro and structural level.

Kuang, C. Liu↗

NASA NTRS2011

A Multiscale, Nonlinear, Modeling Framework Enabling the Design and Analysis of Composite Materials and Structures

A framework for the multiscale design and analysis of composite materials and structures is presented. The ImMAC software suite, developed at NASA Glenn Research Center, embeds efficient, nonlinear micromechanics capabilities within higher scale structural analysis methods such as finite element analysis. The result is an integrated, multiscale tool that relates global loading to the constituent scale, captures nonlinearities at this scale, and homogenizes local nonlinearities to predict their effects at the structural scale. Example applications of the multiscale framework are presented for the stochastic progressive failure of a SiC/Ti composite tensile specimen and the effects of microstructural variations on the nonlinear response of woven polymer matrix composites.

Bednarcyk, Brett A.↗

NASA NTRS2012

A Multiscale, Nonlinear, Modeling Framework Enabling the Design and Analysis of Composite Materials and Structures

Bednarcyk, Brett A.↗

NASA NTRS2017

High-Resolution NO2 Observations from the Airborne Compact Atmospheric Mapper: Retrieval and Validation

Nitrogen dioxide (NO2) is a short-lived atmospheric pollutant that serves as an air quality indicator and is itself a health concern. The Airborne Compact Atmospheric Mapper (ACAM) was flown on board the NASA UC-12 aircraft during the Deriving Information on Surface Conditions from Column and Vertically Resolved Observations Relevant to Air Quality Maryland field campaign in July 2011. The instrument collected hyperspectral remote sensing measurements in the 304-910 nm range, allowing daytime observations of several tropospheric pollutants, including nitrogen dioxide (NO2), at an unprecedented spatial resolution of 1.5 × 1.1 sq. km. Retrievals of slant column abundance are based on the differential optical absorption spectroscopy method. For the air mass factor computations needed to convert these retrievals to vertical column abundance, we include high-resolution information for the surface reflectivity by using bidirectional reflectance distribution function data from the Moderate Resolution Imaging Spectroradiometer. We use high-resolution simulated vertical distributions of NO2 from the Community Multiscale Air Quality and Global Modeling Initiative models to account for the temporal variation in atmospheric NO2 to retrieve middle and lower tropospheric NO2 columns (NO2 below the aircraft). We compare NO2 derived from ACAM measurements with in situ observations from NASA's P-3B research aircraft, total column observations from the ground-based Pandora spectrometers, and tropospheric column observations from the space-based Ozone Monitoring Instrument. The high-resolution ACAM measurements not only give new insights into our understanding of atmospheric composition and chemistry through observation of subsampling variability in typical satellite and model resolutions, but they also provide opportunities for testing algorithm improvements for forthcoming geostationary air quality missions.

Lamsal, L. N.↗

NASA NTRS2016

In-Flight Calibration Methods for Temperature-Dependent Offsets in the MMS Fluxgate Magnetometers

During the first dayside season of the Magnetospheric Multiscale (MMS) mission, the in-flight calibration process for the Fluxgate magnetometers (FGM) implemented an algorithm that selected a constant offset (zero-level) for each sensor on each orbit. This method was generally able to reduce the amplitude of residual spin tone to less than 0.2 nT within the region of interest. However, there are times when the offsets do show significant short-term variations. These variations are most prominent in the nighttime season (phase 1X), when eclipses are accompanied by offset changes as large as 1 nT. Eclipses are followed by a recovery period as long as 12 hours where the offsets continue to change as temperatures stabilize. Understanding and compensating for these changes will become critical during Phase 2 of the mission in 2017, when the nightside will become the focus of MMS science. Although there is no direct correlation between offset and temperature, the offsets are seen for the period of any given week to be well-characterized as function of instrument temperature. Using this property, a new calibration method has been developed that has proven effective in compensating for temperature-dependent offsets during phase 1X of the MMS mission and also promises to further refine calibration quality during the dayside season.

Magnetic field reconnection↗

NASA NTRS2017

In-Flight Calibration of the MMS Fluxgate Magnetometers

We present an overview of the approach to in-flight calibration, which is a coordinated effort between the University of California Los Angeles (UCLA), Space Research Institute, Graz, Austria (IWF) and the NASA Goddard Space Flight Center (GSFC). We present details of the calibration effort at GSFC. During the first dayside season of the Magnetospheric Multiscale (MMS) mission, the in-flight calibration process for the Fluxgate magnetometers (FGM) implemented an algorithm that selected a constant offset (zero-level) for each sensor on each orbit. This method was generally able to reduce the amplitude of residual spin tone to less than 0.2 nT within the region of interest. However, there are times when the offsets do show significant short-term variations. These variations are most prominent in the nighttime season (phase 1X), when eclipses are accompanied by offset changes as large as 1 nT. Eclipses are followed by a recovery period as long as 12 hours where the offsets continue to change as temperatures stabilize. Understanding and compensating for these changes will become critical during Phase 2 of the mission in 2017, when the nightside will become the focus of MMS science. Although there is no direct correlation between offset and temperature, the offsets are seen for the period of any given week to be well-characterized as function of instrument temperature. Using this property, a new calibration method has been developed that has proven effective in compensating for temperature-dependent offsets during phase 1X of the MMS mission and also promises to further refine calibration quality during the dayside season.

Magnetic field reconnection↗

DOE OSTI2023

Plasma Properties in the Earth's Magnetosheath Near the Subsolar Magnetopause: Implications for Geocoronal Density Estimates

Combined in situ ion measurements and remote sensing of energetic neutral atoms are used to determine the geocoronal Hydrogen density at large (∼10 R E ) distances from the Earth. This method for determining the geocoronal density requires global magnetospheric modeling. Observations in the Earth's subsolar magnetosheath from the Magnetospheric Multiscale mission are used to determine the accuracy of using global models to predict the geocoronal density. On average, gas dynamic and magnetohydrodynamic (MHD) models and observations are in reasonable agreement, with differences <25%. In addition, the MHD model subsolar magnetopause is about 0.5 R E sunward of the observed location. However, variations around averages are large (up to a factor of 2), indicating that global models introduce relatively large uncertainties in geocoronal density estimates. Finally, the critical ion flux in the Interstellar Boundary Explorer IBEX‐Hi energy range is often minimally affected by fluctuations of a factor of 2 in the density.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2016

Center of Mass Estimation for a Spinning Spacecraft Using Doppler Shift of the GPS Carrier Frequency

A sequential filter is presented for estimating the center of mass (CM) of a spinning spacecraft using Doppler shift data from a set of onboard Global Positioning System (GPS) receivers. The advantage of the proposed method is that it is passive and can be run continuously in the background without using commanded thruster firings to excite spacecraft dynamical motion for observability. The NASA Magnetospheric Multiscale (MMS) mission is used as a test case for the CM estimator. The four MMS spacecraft carry star cameras for accurate attitude and spin rate estimation. The angle between the spacecraft nominal spin axis (for MMS this is the geometric body Z-axis) and the major principal axis of inertia is called the coning angle. The transverse components of the estimated rate provide a direct measure of the coning angle. The coning angle has been seen to shift slightly after every orbit and attitude maneuver. This change is attributed to a small asymmetry in the fuel distribution that changes with each burn. This paper shows a correlation between the apparent mass asymmetry deduced from the variations in the coning angle and the CM estimates made using the GPS Doppler data. The consistency between the changes in the coning angle and the CM provides validation of the proposed GPS Doppler method for estimation of the CM on spinning spacecraft.

Spacecraft↗

NASA NTRS2016

Center of Mass Estimation for a Spinning Spacecraft Using Doppler Shift of the GPS Carrier Frequency

Estimation↗

DOE OSTI2025

Multiscale investigation of thermomechanical and compositional developments in Ni alloy 718 under laser processing

Laser processing has been widely employed in various applications due to its exceptional spatial resolution. However, the rapid temperature gradients generated in localized areas present significant challenges for experimental characterization using conventional instruments. To characterize Ni alloy 718 during laser processing, we employed in-situ synchrotron X-ray diffraction with a high-speed detector, a method particularly well-suited for probing processes with high temporal and spatial resolution. Through a series of in-situ experiments, we investigated the local variations in the evolution of microstructures and thermomechanical behaviors within a keyhole mode melt pool. The in situ macroscopic thermomechanical behaviors were quantified using an empirical model derived from diffraction patterns, with experimental results showing reasonable agreement with finite element analysis. Various laser parameters were tested to assess their influences on the residual strains in the melt pools. The results revealed that the residual strain in the keyhole mode melt pool is relatively insensitive to variations in the parameters and is smaller than that in the melt pool created under conduction mode laser scanning. Additionally, we analyzed the shapes of individual diffraction spots, providing insights into the plastic behaviors and compositional developments in the resolidified alloy. The analysis confirmed that compositional variations in a dendritic microstructure manifest as asymmetric broadening of the diffraction spots.

Ni alloy 718↗

DOE OSTI2024

Towards verifiable cancer digital twins: tissue level modeling protocol for precision medicine

Cancer exhibits substantial heterogeneity, manifesting as distinct morphological and molecular variations across tumors, which frequently undermines the efficacy of conventional oncological treatments. Developments in multiomics and sequencing technologies have paved the way for unraveling this heterogeneity. Nevertheless, the complexity of the data gathered from these methods cannot be fully interpreted through multimodal data analysis alone. Mathematical modeling plays a crucial role in delineating the underlying mechanisms to explain sources of heterogeneity using patient-specific data. Intra-tumoral diversity necessitates the development of precision oncology therapies utilizing multiphysics, multiscale mathematical models for cancer. This review discusses recent advancements in computational methodologies for precision oncology, highlighting the potential of cancer digital twins to enhance patient-specific decision-making in clinical settings. We review computational efforts in building patient-informed cellular and tissue-level models for cancer and propose a computational framework that utilizes agent-based modeling as an effective conduit to integrate cancer systems models that encode signaling at the cellular scale with digital twin models that predict tissue-level response in a tumor microenvironment customized to patient information. Furthermore, we discuss machine learning approaches to building surrogates for these complex mathematical models. These surrogates can potentially be used to conduct sensitivity analysis, verification, validation, and uncertainty quantification, which is especially important for tumor studies due to their dynamic nature.

60 APPLIED LIFE SCIENCES↗

NASA NTRS2019

Global Evolution of Solar Magnetic Fields and Prediction of Solar Activity Cycles

Prediction of solar activity cycles is challenging because the physical processes inside the Sun involve a broad range of multiscale dynamics that no model can reproduce, and the available observations are highly limited and cover mostly surface layers. Helioseismology makes it possible to probe solar dynamics in the convective zone, but variations in the differential rotation and meridional circulation are currently available for only two solar activity cycles. It has been demonstrated that sunspot observations, which cover over 400 years, can be used to calibrate the Parker-Kleeorin-Ruzmaikin model and that the Ensemble Kalman Filter (EnKF) method can be used to link the model magnetic fields to sunspot observations to make reliable predictions of a following cycle. However, for more accurate predictions, it is necessary to use actual observations of the solar magnetic fields, which are available for only four solar cycles. This raises the question of how limitations in observational data and model uncertainties affect predictive capabilities and implies the need for the development of new forecast methodologies and validation criteria. In this presentation, I will discuss the influence of the limited number of available observations on the accuracy of EnKF estimates of solar cycle parameters.

Kitiashvili, Irina N.↗

NASA NTRS2014

Orbit Determination Accuracy Analysis of the Magnetospheric Multiscale Mission During Perigee Raise

The Goddard Space Flight Center (GSFC) Flight Dynamics Facility (FDF) will provide orbit determination and prediction support for the Magnetospheric Multiscale (MMS) mission during the mission's commissioning period. The spacecraft will launch into a highly elliptical Earth orbit in 2015. Starting approximately four days after launch, a series of five large perigee-raising maneuvers will be executed near apogee on a nearly every-other-orbit cadence. This perigee-raise operations concept requires a high-accuracy estimate of the orbital state within one orbit following the maneuver for performance evaluation and a high-accuracy orbit prediction to correctly plan and execute the next maneuver in the sequence. During early mission design, a linear covariance analysis method was used to study orbit determination and prediction accuracy for this perigee-raising campaign. This paper provides a higher fidelity Monte Carlo analysis using the operational COTS extended Kalman filter implementation that was performed to validate the linear covariance analysis estimates and to better characterize orbit determination performance for actively maneuvering spacecraft in a highly elliptical orbit. The study finds that the COTS extended Kalman filter tool converges on accurate definitive orbit solutions quickly, but prediction accuracy through orbits with very low altitude perigees is degraded by the unpredictability of atmospheric density variation.

Multiscale↗