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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 217 records · Page 12

A Parametric, Data-Driven, Non-Intrusive Reduced-Order Model Framework for Crystal Plasticity Simulations of Voids

The influence of the internal structure at micrometer length scales on the deformation of polycrystalline materials can be effectively captured using crystal plasticity finite element methods (CPFEM). However, the complexity and nonlinearity of the deformation equations CPFEM solves demand significant computational power and resources to achieve accurate predictions, limiting its broader application. To address this challenge, we have identified a reduced-order representation of the complex data in order to establish a computationally efficient reduced-order models (ROM) and drastically reduce the computational expense of CPFEM. Specifically, in this work, we developed a parametric, data-driven, and non-intrusive ROM framework for CPFEM using proper orthogonal decomposition (POD) and sparse variational Gaussian process (SVGP) regression for single-crystal microstructures under tensile loading conditions. The developed protocol enables one to compress field into a latent/low-dimensional space described by principal component analysis (PCA) via the singular value decomposition (SVD) algorithm. As a result, the high-dimensional data are reduced to a significantly smaller amount of dimensions with POD bases and POD coefficients. Furthermore, we deployed an ensemble of SVGPs—extended from the classical Gaussian process (GP) regression for scalability and handling big data—in a massively parallel manner to train and predict latent POD coefficients using known POD bases from a set of previously obtained simulations results. Lastly, using the predicted POD coefficients, we reconstructed the full-field results and showed reasonable agreement compared with the true values obtained from running CPFEM. The developed framework is validated with a set of CPFEM simulations of a single embedded void in single-crystal aluminum alloy. While the framework is broadly applicable, this work specifically focuses on single-crystal microstructures, a single load case (e.g., tensile), and a specific void geometry (spherical).

Anisotropy↗

Predictive dynamic wetting, fluid–structure interaction simulations for braze run-out

Brazing and soldering are metallurgical joining techniques that use a wetting molten metal to create a joint between two faying surfaces. Here, the quality of the brazing process depends strongly on the wetting properties of the molten filler metal, namely the surface tension and contact angle, and the resulting joint can be susceptible to various defects, such as run-out and underfill, if the material properties or joining conditions are not suitable. In this work, we implement a finite element simulation to predict the formation of such defects in braze processes. This model incorporates both fluid–structure interaction through an arbitrary Eulerian–Lagrangian technique and free surface wetting through conformal decomposition finite element modeling. Upon validating our numerical simulations against experimental run-out studies on a silver-Kovar system, we then use the model to predict run-out and underfill in systems with variable surface tension, contact angles, and applied pressure. Finally, we consider variable joint/surface geometries and show how different geometrical configurations can help to mitigate run-out. This work aims to understand how brazing defects arise and validate a coupled wetting and fluid–structure interaction simulation that can be used for other industrial problems.

36 MATERIALS SCIENCE↗

Modeling Structural Colors from Disordered One-Component Colloidal Nanoparticle-Based Supraballs Using Combined Experimental and Simulation Techniques

Bright, saturated structural colors in birds have inspired synthesis of self-assembled, disordered arrays of assembled nanoparticles with varied particle spacings and refractive indices. However, predicting colors of assembled nanoparticles, and thereby guiding their synthesis, remains challenging due to the effects of multiple scattering and strong absorption. In this work, we use a computational approach to first reconstruct the nanoparticles’ assembled structures from small-angle scattering measurements and then input the reconstructed structures to a finite-difference time-domain method to predict their color and reflectance. This computational approach is successfully validated by comparing its predictions against experimentally measured reflectance and provides a pathway for reverse engineering colloidal assemblies with desired optical and photothermal properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Initial Fracture Propagation Modeling of Graphite Components with Grizzly

Graphite has historically been extensively used in power reactor cores and will be used in multiple types of advanced reactors currently under development. These graphite structural components can experience significant stresses due to nonuniform volumetric strains induced by irradiation and thermal expansion, which can lead to fracture. Robust tools for predicting fracture initiation and propagation in graphite structural components in nuclear reactors are important for evaluating component integrity, developing design standards, and interpreting experimental results to characterize graphite performance. The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation program has been developing degradation models for other structural components in nuclear reactors within the Grizzly and BlackBear codes. This report documents an effort to develop initial capabilities for modeling graphite fracture within these codes, building on prior efforts to model fracture in other materials. Major elements of this effort include developing a new system for modeling fracture nucleation and growth in two dimensions using the extended finite element method and incorporating a damage and plasticity model. These capabilities are applied here to model a representative graphite component and a splitting disc experiment used to obtain tensile strength.

36 MATERIALS SCIENCE↗

Turbulent Processes that Influence Boundary-Layer Cloud Structure (Final Technical Report)

Many models of the atmosphere simulate vertical profiles of observable fields, such as temperature, moisture, and vertical velocity. To assess the realism of such model output, it is important to evaluate the modeled profiles against observations. However, many extant evaluations consist of comparing time averaged profiles from the model and the observations. Such time averages can smooth out unrealistic features that appear in instantaneous profiles. In this way, the time averages may obscure certain model errors from detection. For instance, many models misrepresent turbulent processes, leading to profiles that are too smoothed out or too noisy. E.g., if a model has coarse vertical resolution and overly strong diffusion, then the model may be unable to produce observed sharp peaks. On the other hand, a model may have artificial approximations that produce spurious jumps in the vertical. Much can be learned by browsing through instantaneous snapshots of model output. But the volume of output produced by a global model is far too great to rely purely on visual inspection. In addition, we need a way to statistically characterize the profiles, so that anomalies can be detected more conveniently.

54 ENVIRONMENTAL SCIENCES↗

Pressure-induced polyamorphic transition in CaA l 2 O 4 glass

In situ high-pressure ultrasonic velocity measurements of CaAl 2 O 4 glass reveal abrupt irreversible discontinuities in the elastic wave velocities at ~8–10 GPa. Total structure factor and pair distribution functions measured by synchrotron x-ray diffraction show a rapid change in the intermediate range structure attributed to a rearrangement of calcium ions over this narrow pressure region. Atomistic models obtained from molecular dynamics simulations reveal that this intermediate range structure is explained by a transition of Ca–O void radius distribution from a bimodal distribution with peaks at ~2.1 and ~2.4 Å to a single distribution centered at ~2.1 Å. Further, these abrupt structural changes involving the rapid increase in elastic wave velocity are markedly different to the continuous transformations observed in conventional network-forming glasses, such as SiO 2 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Machine learning assisted hybrid models can improve streamflow simulation in diverse catchments across the conterminous US

Incomplete representations of physical processes often lead to structural errors in process-based (PB) hydrologic models. Machine learning (ML) algorithms can reduce streamflow modeling errors but do not enforce physical consistency. As a result, ML algorithms may be unreliable if used to provide future hydroclimate projections where climates and land use patterns are outside the range of training data. Here we test hybrid models built by integrating PB model outputs with a ML algorithm known as Long Short-Term Memory (LSTM) network on their ability to simulate streamflow in 531 catchments representing diverse conditions across the Conterminous United States. Model performance of hybrid models as measured by Nash-Sutcliffe efficiency (NSE) improved relative to standalone PB and LSTM models. More importantly, hybrid models provide highest improvement in catchments where PB models fail completely (i.e., NSE < 0). However, all models performed poorly in catchments with extended low flow periods, suggesting need for additional research.

54 ENVIRONMENTAL SCIENCES↗

Develop and verify soil/structure interaction for pile/foundation interaction

Phase II of the Offshore Code Comparison Collaboration, Continued, with Correlation and unCertainty (OC6) project was used to verify the implementation of a new soil-structure interaction (SSI) model for use within offshore wind turbine modeling software. The REDWIN Macro-element model implemented and verified in this study enables a computationally efficient way to model the linear and nonlinear SSI problem, including hysteretic damping, of a monopile structure. The modeling approach was integrated into several modeling tools and a series of increasingly complex simulations was conducted using the IEA 10MW reference turbine mounted on a monopile support structure to verify the coupling between the tools and the REDWIN Macro-element SSI model. This campaign includes only numerical verification between various software and modeling approaches so no experimental measurements are available. The load cases (LC) considered include: LC1 – static response of the tower and substructure LC2 – frequency and mode-shape analysis of the tower and substructure LC3 – response of the tower and substructure due to wind-only loading LC4 – response of the tower and substructure due to wave-only loading LC5 – response of the tower and substructure due to wind and wave loading. Detailed properties of the modeled system are found in the following reference, “Bergua, Roger, Amy Robertson, Jason Jonkman, and Andy Platt. 2021. "Specification Document for OC6 Phase II: Verification of an Advanced Soil-Structure Interaction Model for Offshore Wind Turbines.” Golden, CO: National Renewable Energy Laboratory. NREL/TP-5000-79938. https://www.nlr.gov/docs/fy21osti/79938.pdf. Details on the results from the OC6 Phase II project can be found in the following reference, “Bergua R, Robertson A, Jonkman J, et al. OC6 Phase II: Integration and verification of a new soil–structure interaction model for offshore wind design.” Wind Energy. 2022;25(5):793-810. doi:10.1002/we.2698

17 WIND ENERGY↗

Survey of Modeling and Simulation Techniques for Advanced Manufacturing Technologies Volume I – Predicting Initial Microstructures

This report summarizes the current state of modeling and simulation methods for predicting the initial structure and properties of material in components assembled using advanced manufacturing technologies (AMTs). The report is the first volume in a two-volume series. This first volume focuses on predicting initial microstructures of AM material. The second volume discusses predicting material properties given the initial microstructure. The focus is on technologies of particular relevance to the design and manufacture of nuclear reactor components. The purpose of the report is to help develop the technical knowledge base to support regulatory decisions that will be needed to assess nuclear components manufactured with AMTs as these components are installed at nuclear power plants (NPPs). The report develops a list of AMTs of particular interest to the NRC and summarizes the key microstructural features and corresponding processing parameters relevant to each technology. Further sections describe available physically-based and data-driven prediction methods and survey widely available software tools. The report concludes with a summary of gaps that may be of particular interest to the NRC when evaluating modeling and simulation methods for AMTs.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Micromechanical Surrogate Machine Learning Model for Creep Deformation Modeling

Process variability during the manufacture of gas turbine engine hot section components can significantly affect the material’s resulting microstructure. In casting, for instance, geometric variation within a component (thin sections versus thick sections, radial location) influences cooling rates and the resulting grain size. The high temperature creep response is known to be sensitive to grain size owing to a diffusional creep mechanism which occurs more readily along grain boundaries. Microstructural variation correspondingly drives mechanical behavior which propagates into component scale performance uncertainty. These factors are essential when planning inspection, maintenance, and repair strategies within a reliability framework. These benefits provide opportunities to increase overall energy efficiency through refined margins. Critically, there is an opportunity to bolster existing data-driven reliability models using physics-driven process-structure-property relations. Here we present recent work establishing a framework for evaluating the probabilistic creep performance of high-temperature materials. A novel microstructure-sensitive crystal plasticity finite element model is established that captures both grain boundary and crystallographic deformation effects. The computationally expensive physics model is calibrated using a statistical approach and this high-fidelity model is subsequently used to train a computationally efficient machine learning surrogate model. The surrogate model is essential for sampling a large ensemble of simulated structure-property pair results. The ensemble data are then mined to extract salient trends to be incorporated into a microstructure-sensitive reliability model. The proposed approach represents a novel way to capture microstructure-sensitive trends from physics-based models within a modern reliability framework.

Fernandez-Zelaia, Patxi [ORNL]↗

Predictive coarse-grained (CG) modeling of morphologies in polymer nanocomposites with specific and directional intermolecular interactions (Final Report)

The overarching goal of the proposed work was to develop predictive models for investigating structure and dynamics in soft materials with chemistries that have specific and directional molecular interactions. The motivation behind studying materials with specific and directional interactions lies in the many desirable features these interactions provide when designing novel soft materials. Soft materials with specific and direction interactions (such as hydrogen bonds or H-bonds) can have a) thermally reversible phase behavior with different functions with varying temperature, b) precisely tuned nanostructure with desirable geometries that afford unique physical properties (e.g., color response, mechanical properties) and c) well-mixed/blended morphologies that are useful for variety of applications in energy field (e.g., materials for batteries require use of blended polymers where one domain gives superior mechanical properties and one domain promotes electrical conduction). Notably, biology makes extensive use of specific and directional interactions, in many cases based on H-bonds, to construct materials with precisely defined architectures and properties. Engineered soft materials with precisely tuned nanostructures and improved processiblity through thermoresponsive phase behavior are useful in numerous applications that are relevant to the Department of Energy (DOE) including high efficiency electronic devices, light-weight high-strength composite materials for batteries and fuel cells, and polymer membranes for separations, etc. While past computational studies have been tremendously useful in understanding molecular phenomena and guiding synthesis of new macromolecular soft materials for a wide variety of applications, the inability to capture small scale specific and directional interactions alongside macromolecular length and time scales represented a key limitation of most studies to date. Our work in this project addressed this grand challenge in computational materials chemistry, i.e., ability to model the anisotropic, directional, and specific interactions that govern the behavior of many macromolecular soft matter systems of interest, thus, has greatly expanded the predictive potential of simulations. Specifically the key outcomes were: successful development of new coarse-grained (CG) polymer models to study generic and specific polymer chemistries in which hydrogen-bonding interactions are dominant. These CG models were then used in molecular simulations to study structure and thermodynamics in polymer nanocomposites and blends; some studies were conducted in collaboration with experimentalists. We also published a perspective and a viewpoint which included some of the work we completed in this DOE project; we believe these perspective and viewpoint articles guide other researchers in the soft materials community on how to extend the computational approaches and models we have developed for the purposes of their studies.

36 MATERIALS SCIENCE↗

Towards robust autonomous impedance spectroscopy analysis: A calibrated hierarchical Bayesian approach for electrochemical impedance spectroscopy (EIS) inversion

Distribution-based analyses, such as the distribution of relaxation times (DRT) and the distribution of diffusion times (DDT), present model-free alternatives to equivalent circuit modeling for analysis of electrochemical impedance spectroscopy (EIS) data. However, reconstructing such distributions from noisy impedance data is an ill-posed problem that must be solved with specialized inversion algorithms, requiring careful control and tuning. Furthermore, most inversion algorithms developed to date can only solve problems of limited complexity. Herein, we present a new hierarchical Bayesian method for EIS inversion, leveraging efficient algorithms for optimization and Hamiltonian Monte Carlo (HMC) sampling to solve models of arbitrary complexity. We overcome the challenge of ad-hoc parameter tuning by encoding intrinsic characteristics of the DRT and DDT into flexible prior distributions and “pre-calibrating” the model to simulated data. This approach is versatile, highly robust to noise, and provides quantitative estimates of both the error structure of the data and the uncertainty in the recovered distributions. The model is validated with simulated data to demonstrate accurate recovery of the DRT and the DDT. The method also shows promise for simultaneous recovery of multiple distributions, raising the intriguing possibility of semi-autonomous EIS analysis and ad-hoc model construction. Finally, the practical utility of the method is illustrated with experimental data. Throughout, we draw comparisons to several recently published EIS inversion methodologies.

36 MATERIALS SCIENCE↗

A scalable, open-source implementation of a large-scale mechanistic model for single cell proliferation and death signaling

Mechanistic models of how single cells respond to different perturbations can help integrate disparate big data sets or predict response to varied drug combinations. However, the construction and simulation of such models have proved challenging. Here, we developed a python-based model creation and simulation pipeline that converts a few structured text files into an SBML standard and is high-performance- and cloud-computing ready. We applied this pipeline to our large-scale, mechanistic pan-cancer signaling model (named SPARCED) and demonstrate it by adding an IFNγ pathway submodel. We then investigated whether a putative crosstalk mechanism could be consistent with experimental observations from the LINCS MCF10A Data Cube that IFNγ acts as an anti-proliferative factor. The analyses suggested this observation can be explained by IFNγ-induced SOCS1 sequestering activated EGF receptors. This work forms a foundational recipe for increased mechanistic model-based data integration on a single-cell level, an important building block for clinically-predictive mechanistic models.

60 APPLIED LIFE SCIENCES↗

Development and Validation of MALAMUTE model for Electric Field Assisted Sintering of Structural Materials

Fusion power plant designs feature extreme material performance requirements for structural material candidates. In addition to conventional alloys, more advanced composites and oxide dispersion strengthened (ODS) alloys are being explored, however, achieving the desired microstructures to maximize performance using traditional manufacturing methods can be challenging. The advanced manufacturing (AM) electric field-assisted sintering (EFAS) technique offers improved control over the final microstructure through higher heating and cooling rates and moderate pressures. Modeling and simulation tools show promise in elucidating the process-structure-property-performance (PSPP) correlation for AM-produced parts, including the EFAS process. An inherently multiscale process, the EFAS technique aligns well with the multiscale modeling capability of the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE)[cite]. We present here an electro-thermo-mechanical approach to modeling the EFAS process using the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) code. Prediction of the field and gradient distributions across the EFAS tooling is required to accurately describe the conditions for the lower-scale microstructural evolution models. In this work we present the MALAMUTE model developed to predict the electrical potential, temperature, and mechanical stress distribution across the EFAS graphite tooling and part at the larger engineering-scale. Validation of the MALAMUTE engineering-scale model is completed using data from experimental densification and pre-densified runs of iron powder via EFAS at 1000oC. These runs were conducted using a Thermal Technology DCS-5 EFAS system. Data collected during the experiment runs include the direct current (DC) supplied to the graphite tooling, the temperature of the graphite tooling as measured with a pyrometer, and the force applied to the top of the graphite tooling stack, and the data were recorded every 10 seconds. Our validation approach used the current and force data from the EFAS run as boundary condition inputs to the MAMALUTE simulation; the temperature data were used to evaluate the MALAMUTE EFAS model prediction. Results of the MALAMUTE simulations are employed to connect the external pyrometer temperature measurement to the temperature profile across the part undergoing consolidation. We investigate the impact of material property variation and mesh deformation on the temperature profile as predicted by MALAMUTE. We conclude by highlighting projects where the MALAMUTE EFAS modeling and simulation capabilities will be used to assist experimental design.

36 - MATERIALS SCIENCE↗

An airfoil-based synthetic actuator disk model for wind turbine aerodynamic and structural analysis

Here, this study introduces an airfoil-based refinement technique to enhance the Actuator Disk Model (ADM) for improved wind turbine aerodynamic load prediction and structural simulation in conjunction with Large Eddy Simulations of the wind flow. While ADM offers higher computational efficiency than the more detailed but resource-intensive Actuator Line Model (ALM), it traditionally lacks the resolution needed to capture the localized blade forces accurately. To address this limitation, we introduce a refinement technique that uses airfoil-specific data and employs interpolation-based grid point refinement, achieving ALM-comparable accuracy while preserving ADM's efficiency. Unlike conventional ADM that provides only rotor-disk averaged forces, our synthetic method tracks transient aerodynamic load variations over multiple blade revolutions, allowing us to calculate the distributions of maximum and minimum loads during typical cycles. Applied to the NREL 5 MW reference turbine, our enhanced ADM accurately predicts key aerodynamic parameters (angle of attack, axial velocity, lift, drag, axial and tangential forces along the blades) as well as structural responses (blade tip deflection, maximum stress, and stress concentration). Our results show that the tip deflection ranges from 2.33m (3.69 % of blade length) to 4.28m (6.79 %), with maximum stress concentration occurring near the blade root. This research demonstrates that a refined synthetic ADM approach can serve as a computationally efficient alternative for both aerodynamic analysis and structural simulation of wind turbine blades subjected to realistic wind fields.

17 WIND ENERGY↗

Towards a self-consistent model of the convective core boundary in upper main sequence stars: I. 2.5D and 3D simulations

There is strong observational evidence that the convective cores of intermediate-mass and massive main sequence stars are substantially larger than those predicted by standard stellar-evolution models. However, it is unclear what physical processes cause this phenomenon or how to predict the extent and stratification of stellar convective boundary layers. Convective penetration is a thermal-timescale process that is likely to be particularly relevant during the slow evolution on the main sequence. We use our low-Mach-number S EVEN -L EAGUE H YDRO code to study this process in 2.5D and 3D geometries. Starting with a chemically homogeneous model of a 15 M ⊙ zero-age main sequence star, we construct a series of simulations with the luminosity increased and opacity decreased by the same factor, ranging from 10 3 to 10 6 . After reaching thermal equilibrium, all of our models show a clear penetration layer; its thickness becomes statistically constant in time and it is shown to converge upon grid refinement. The penetration layer becomes nearly adiabatic with a steep transition to a radiative stratification in simulations at the lower end of our luminosity range. This structure corresponds to the adiabatic ‘step overshoot’ model often employed in stellar-evolution calculations. The simulations with the highest and lowest luminosity differ by less than a factor of two in the penetration distance. The high computational cost of 3D simulations makes our current 3D data set rather sparse. Depending on how we extrapolate the 3D data to the actual luminosity of the initial stellar model, we obtain penetration distances ranging from 0.09 to 0.44 pressure scale heights, which is broadly compatible with observations.

79 ASTRONOMY AND ASTROPHYSICS↗

Improving initialization and evolution accuracy of cosmological neutrino simulations

Neutrino mass constraints are a primary focus of current and future large-scale structure (LSS) surveys. Non-linear LSS models rely heavily on cosmological simulations — the impact of massive neutrinos should therefore be included in these simulations in a realistic, computationally tractable, and controlled manner. Here, a recent proposal to reduce the related computational cost employs a symmetric neutrino momentum sampling strategy in the initial conditions. We implement a modified version of this strategy into the Hardware/Hybrid Accelerated Cosmology Code (HACC) and perform convergence tests on its internal parameters. We illustrate that this method can impart Script $\mathcal{O}$(1%) numerical artifacts on the total matter field on small scales, similar to previous findings, and present a method to remove these artifacts using Fourier-space filtering of the neutrino density field. Moreover, we show that the converged neutrino power spectrum does not follow linear theory predictions on relatively large scales at early times at the 15% level, prompting a more careful study of systematics in particle-based neutrino simulations. We also present an improved method for backscaling linear transfer functions for initial conditions in massive neutrino cosmologies that is based on achieving the same relative neutrino growth as computed with Boltzmann solvers. Our self-consistent backscaling method yields sub-percent accuracy in the total matter growth function. Comparisons for the non-linear power spectrum with the Mira-Titan emulator at a neutrino mass of m ν = 0.15 eV are in very good agreement with the expected level of errors in the emulator and in the direct N-body simulation.

79 ASTRONOMY AND ASTROPHYSICS↗

NEMA-Phase Compliant Traffic Signal Controller Module in SUMO

The controller modules in SUMO use a stage-based control structure. A phase is defined as a stage of all allowed movements at a time instance. However, traffic signal controllers used in North America widely use National Electrical Manufacturers Association (NEMA) phase definition. A NEMA phase is defined by a certain flow movement at an intersection. At one time, more than one NEMA phase could happen together as long as they do not conflict with each other. We can visualize the NEMA phases and timings in Ring-and-Barrier structured NEMA diagrams. For one controller, only one phase from a ring can be activated at a time. Phases from different rings could be activated together as long as they are not from the different sides of a barrier. When a controller is operated in fixed-time control mode, we can model the NEMA phase timing as a corresponding stage-based control timing without any issues. When introducing actuation into the signal control, a Ring-and-Barrier structured traffic signal controller can be more flexible than stage-based controller by allowing different possible phase combinations. We made two efforts in modeling Ring-and-Barrier structured controllers in SUMO. One is to translate a NEMA phases timing into SUMO-readable phases and timings as an additional file for SUMO. This translation worked well for fixed-time control. To model actuated control and coordinated actuated control, we augmented the SUMO source code by adding a Ring-and-Barrier structured controller module. This module could implement traffic signal timing from controllers using NEMA phases. We also augmented TraCI to be able to set new NEMA phase timings during simulations. We examined the Ring-and-Barrier structured traffic signal controller module by both visually observing the simulation animations and the simulation records. The developed control module can model the generalized Ring-and-Barrier structured traffic signal timing that is used in North America. SEE: https://github.com/eclipse/sumo/blob/main/src/microsim/traffic_lights/NEMAController.cpp

Wang, Qichao↗