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At least 631 records · Page 35

Nonlinear optimal recovery in Hilbert spaces

Here, this paper investigates solution strategies for nonlinear problems in Hilbert spaces, such as nonlinear partial differential equations (PDEs) in Sobolev spaces, when only finite measurements are available. We formulate this as a nonlinear optimal recovery problem, establishing its well-posedness and proving its convergence to the true solution as the number of measurements increases. However, the resulting formulation might not have a finite-dimensional solution in general. We thus present a sufficient condition for the finite dimensionality of the solution, applicable to problems with well-defined point evaluation measurements. To address the broader setting, we introduce a relaxed nonlinear optimal recovery and provide a detailed convergence analysis. An illustrative example is given to demonstrate that our formulations and theoretical findings offer a comprehensive framework for solving nonlinear problems in infinite-dimensional spaces with limited data.

convergence↗

Trajectory prediction dimensionality reduction for low-cost connected automated vehicle systems

Here, to facilitate low-cost connected automated vehicle (CAV) system development, this study proposes two interpretable dimensionality reduction techniques in vehicle trajectory prediction, i.e., the piecewise Taylor series approximation (PTA) and the piecewise Fourier series approximation (PFA), to lower computation complexity, reduce device investment, and decrease computation energy consumption. Two benchmarks are developed, the long short-term memory (LSTM)-based model without dimensionality reduction and the LSTM-based model with encoder-decoder (a widely used dimensionality reduction technique). Results show that the four predictions have similar accuracy, and the training time (proportional to computation energy consumption) of models with dimensionality reduction techniques is greatly reduced. The reduction is even more significant when PTA/PFA is used. Sensitivity analysis advises PFA/PTA parameter selections to reduce computation complexity without significant loss of prediction accuracy. Further, the robustness of the LSTM PTA/PFA is proven by the investigation of data noises.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Analytical Modeling of Metal Foam Composite Phase Change Materials (PCM) in Thermal Energy Storage Using Asymptotic Analysis

The use of phase change materials (PCMs) for thermal energy storage can release or absorb a significant amount of latent heat during the freezing or melting process, offering a higher energy storage density. One of the main drawbacks of PCMs is their low thermal conductivity, resulting in poor thermal performance. Recent research has attempted to enhance heat transfer and increase the thermal conductivity of PCMs, including the use of metal foams. However, modeling the metal foam composite PCM using conventional methods is computationally expensive. This paper proposes an asymptotic solution for a Stefan-like problem subject to a convective boundary for outward solidification in a hollow cylinder, capable of predicting the freeze-melt cycle of the metal foam composite PCM. Specifically, three temporal regimes and four spatial layers are considered in the asymptotic analysis for each phase change process. The thermal conductivity is calculated by a theoretical three-dimensional tetrakaidecahedron model, while other thermophysical properties are obtained using the method of volume averaging. The results are verified with numerical data and validated against experimental data in the literature. The presented analytical modeling framework could have the potential to be applied to other types of composite PCMs with considerably lower computational costs compared with conventional methods.

analytical model↗

Database development and exploration of process–microstructure relationships using variational autoencoders

The paper demonstrates graphical representation of a large database containing process–microstructure relationships using an unsupervised machine learning algorithm. Correlating microstructural features to processing is an essential first step to answer the difficult problem of process sequence design. Here, a large database of 346,200 orientation distribution functions resulting from a variety of process sequences is constructed, where each sequence comprises up to four stages of tension, compression and rolling along different directions in various permutations. This open-source database is constructed for collaborative development of process design algorithms. The paper demonstrates a novel application of the large database: graphical representation of texture–process relationships. A variational autoencoder is used to reduce the entire database to a two dimensional latent space where variations in processes and properties can be visualized. Using proximity analysis in this latent space, we can quickly unearth multiple process solutions to the problem of texture or property design.

36 MATERIALS SCIENCE↗

Machine learning reveals factors that control ion mobility in anti-perovskite solid electrolytes

Solid-state batteries are projected to exhibit improved energy densities and safety compared to liquid-electrolyte-based systems. Consequently, the development of solid electrolytes that can conduct cations at rates comparable to that of liquid electrolytes is an active area of research. To facilitate this search it is desirable to understand the chemical and structural features that control ion transport through a crystalline lattice. Here, machine learning (ML) is used to identify features that influence ion mobility in solids, quantify the relative importance of those features, and demonstrate how the variation of individual features alters ion mobility. Adopting the anti-perovskite lattice as a model system, ML algorithms were trained to predict migration barriers from a data set containing hundreds of barriers calculated using density functional theory. In this study, more than 10 6 feature sets of non-redundant descriptors were evaluated for their ability to predict migration barriers. The present analysis correctly reiterates the importance of several features that are known to influence mobility – for example, anion polarizability – but also identifies others whose importance is not widely recognized. Lattice properties such as hopping distance and channel width exhibit the greatest influence on cation mobility. Individual conditional expectation analyses performed on these features shows that barriers decrease as hopping distance decreases and as channel width increases. The defect formation energy – which is commonly associated with the concentration of defects, but not with their mobility – is identified as an important feature for interstitial migration. In sum, this analysis aids in the design of optimal solid electrolytes by simplifying the multi-dimensional design space to a sub-set of properties that are the most important.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Investigation and validation of the dynamic response of an acoustically levitated particle using the lattice Boltzmann method

The stable levitation of an analyte sample in an acoustic levitator is a primary requirement for accurate x-ray characterization of its scientific structure. A rigid particle oscillates in an under-damped manner when introduced into the node of established standing acoustic waves. This investigation has employed the lattice Boltzmann method (LBM), a computational fluid dynamics technique, for the analysis of such rigid particle dynamics in acoustic levitation. The simulation uses the two dimensional and nine velocity (D2Q9) Bhatnagar-Gross-Krook formulation to levitate a rigid 1.6 mm diameter nylon ($\rho$ = 1150 kg/m 3 ) particle in the air at standard pressure and temperature conditions. The presented work is the first reported simulation of realistic acoustic levitator boundary conditions using the LBM. The simulation can capture the particle-fluid interactions that produce dynamic levitation at less than one-period timescale in the ultrasonic frequency regime. An experiment was conducted by levitating a 1.6mm-diameter nylon sphere to estimate the oscillations, and the oscillating frequency was found to be 50 Hz. The dynamic simulation results are consistent with experimental results for particle oscillations within the same order of magnitude, indicating that LBM formulation can be successfully used to study acoustic levitation to understand and mitigate particle jitter. The distortion of the acoustic field due to a levitating particle's presence was also analyzed to demonstrate how the presence of the particle can disrupt adjacent levitating nodes.

42 ENGINEERING↗

Electrostatic upper-hybrid mode instability driven by a ring electron distribution

Quasi electrostatic fluctuations in the upper-hybrid frequency range are commonly detected in the planetary magnetospheric environment. The origin of such phenomena may relate to the instability driven by a loss-cone feature associated with the electrons populating the dipole-like magnetic field. The present paper carries out a one-dimensional electrostatic particle-in-cell simulation accompanied by a reduced quasilinear kinetic theoretical analysis to investigate the dynamics of the upper-hybrid mode instability driven by an initial ring electron distribution function, which is a form of loss-cone distribution. A favorable comparison is found between the two approaches, which shows that the reduced quasilinear theory, which is grounded in the concept of a model of the particle distribution function that is assumed to maintain a fixed mathematical form except that the macroscopic parameters that define the distribution are allowed to evolve in time, can be an effective tool in the study of plasma instabilities, especially if it is guided by and validated against the more rigorous simulation result.

Physics↗

Pronghorn: A Multidimensional Coarse Mesh Application for Advanced Reactor Thermal-Hydraulics

This paper presents an overview of Pronghorn, a multiscale thermal-hydraulic (T/H) application developed by Idaho National Laboratory and the University of California, Berkeley. Pronghorn, built on the open-source finite element Multiphysics Object-Oriented Simulation Environment (MOOSE), leverages state-of-the-art physical models, numerical methods, and nonlinear solvers to deliver fast-running advanced reactor T/H simulation capabilities within a modern software engineering environment. This work summarizes the physical models, multiphysics and multiscale coupling, and numerical discretization in Pronghorn with emphasis on our initial target application to pebble bed reactors (PBRs). A diverse set of applications are shown to depressurized natural circulation in the SANA experiments, forced convection in the Pebble Bed Modular Reactor, three-dimensional (3-D)/one-dimensional coupling of Pronghorn and RELAP-7 systems T/H for loop analysis in the High Temperature Reactor Power Module, and forced convection in the Mark-1 Pebble Bed Fluoride-Salt-Cooled High-Temperature Reactor. A multiphysics coupling of Pronghorn, RELAP-7, and Griffin deterministic neutronics for a gas-cooled PBR demonstrates the capability of the MOOSE framework for reactor design calculations. These applications highlight the verification and validation underlying Pronghorn’s software development while emphasizing features that improve upon capabilities offered by legacy tools in areas such as 3-D unstructured meshing, physics modeling, and multiphysics coupling.

97 MATHEMATICS AND COMPUTING↗

An In Situ transmission electron microscopy study on the synergistic effects of Au-ion irradiation and high temperature on nuclear graphite microstructure

Abstract The combined effects of high-temperature and heavy-ion irradiation on Mrozowski cracks (MC) and nuclear graphite crystallographic dimensions have been studied using in situ heating and in situ ion-irradiation in the transmission electron microscope (TEM). Electron transparent lamella of nuclear graphite, IG-110, was irradiated using a 2.8 MeV Au beam at an ion flux of 3.991 ×10 10 ion cm −2 s −1 for 70 min at 800 °C. Upon high-temperature irradiation, Mrozowski crack closure was studied quantitatively. The analysis showed linear, positive expansion of nuclear graphite which is significantly different from the dimensional changes previously reported for low-dose neutron irradiation of nuclear graphite in which the material undergoes negative to positive expansion via a turnaround radiation dose. The trend of the thermal expansion coefficient (CTE) of pristine IG-110 in this study is consistent with previous reports in the 100 °C–800 °C temperature region in which the dimensional change ranges from negative to positive values.

36 MATERIALS SCIENCE↗

Characterizing different motility-induced regimes in active matter with machine learning and noise

Here we examine motility-induced phase separation (MIPS) in two-dimensional run-and-tumble disk systems using both machine learning and noise fluctuation analysis. Our measures suggest that within the MIPS state there are several distinct regimes as a function of density and run time, so that systems with MIPS transitions exhibit an active fluid, an active crystal, and a critical regime. The different regimes can be detected by combining an order parameter extracted from principal component analysis with a cluster stability measurement. The principal component-derived order parameter is maximized in the critical regime, remains low in the active fluid, and has an intermediate value in the active crystal regime. We demonstrate that machine learning can better capture dynamical properties of the MIPS regimes compared to more standard structural measures such as the maximum cluster size. The different regimes can also be characterized via changes in the noise power of the fluctuations in the average speed. In the critical regime, the noise power passes through a maximum and has a broad spectrum with a 1/f 1.6 signature, similar to the noise observed near depinning transitions or for solids undergoing plastic deformation.

97 MATHEMATICS AND COMPUTING↗

Energy Release Rate Approximation for Small Surface Cracks in Three-Dimensional Domains Using the Topological Derivative

The topological derivative describes the variation of a response functional with respect to infinitesimal changes in topology, such as the introduction of an infinitesimal crack or hole. In this three-dimensional fracture mechanics work, we propose an approximation of the energy release rate field associated with a small surface crack of any boundary location, direction, and orientation combination using the topological derivative. Furthermore, this work builds on the work of Silva et al. (“Energy Release Rate Approximation for Small Surface-Breaking Cracks Using the Topological Derivative,” J. Mech. Phys. Solids 59(5), pp. 925–939), in which the authors proposed an approximation of the energy release rate field which was limited to two-dimensional domains. The proposed method is computationally advantageous because it only requires a single analysis. By contrast, current boundary element and finite element-based methods require an analysis for each crack length-location-direction-orientation combination. Furthermore, the proposed method is evaluated on the non-cracked domain, obviating the need for refined meshes in the crack tip region.

42 ENGINEERING↗

Impact of Advection Schemes on Tracer Interrelationships in Large-Eddy Simulations of Deep Convection

This study investigates the preservation of tracer interrelationships during advection in large-eddy simulations of an idealized deep convective cloud, which is particularly relevant to chemistry, aerosol, and cloud microphysics models. Employing the Cloud Model 1, advection is represented using third-, fifth-, and seventh-order weighted essentially non-oscillatory schemes. As a simplified analogy for cloud hydrometeors and aerosols, several inert passive tracers following linear and nonlinear relationships are initialized after the cloud reaches ~6-km depth. Numerical mixing in the simulated turbulent convective clouds leads to significant deviations from the initial nonlinear relationships between tracers. In these simulations, a considerable fraction of the grid points where the tracers’ nonlinear relationships are altered from advection are classified as unrealistic (e.g., ~13% for the environmental tracers on average), including errors from range-preserving unmixing and overshooting. Errors in the sum of three tracers are also relatively large, ranging between ~1% and 16% for 5% of the grid points in and near the cloud. The magnitude of unrealistic mixing and errors in the sum of three tracers generally increase with the order of accuracy of the advection scheme. These results are consistent across model grid spacings ranging from 50 to 200 m, and across three different flow realizations for each combination of grid spacing and advection scheme tested. Tests employing a previously proposed scalar normalization procedure show substantially reduced errors in the sum of three tracers with a relatively small negative impact on other tracer relationships. This analysis, therefore, suggests efficacy of the normalization procedure when applied to turbulent three-dimensional cloud simulations.

54 ENVIRONMENTAL SCIENCES↗

Preliminary Implementation of Two-Dimensional Cartesian Solver in CTF-R

Sub-channel codes are one of the the modeling and simulation tools used for thermal-hydraulic analysis of nuclear reactors. A few examples of such sub-channel codes are the COolant Boiling in Rod Arrays (COBRA) family of codes. The approximations that are used to simplify the fluid conservation equations into sub-channel form, mainly that of axially-dominated flow, lead to noticeable limitations on sub-channels solvers for problems with significant flow in lateral directions. In this report, a two-dimensional Cartesian solver is developed and implemented within CTF-R, which is the residual solver in the North Carolina State University version of COBRA-TF (CTF). The new solver will enable CTF to simulate flow that is not axially-dominated. The appropriate Cartesian forms of the conservation equations are derived and implemented in the solver. Once the conservation equations are established, the process of constructing the matrix system was altered to solve a two-dimensional staggered grid system. A simple case was used to test that the two-dimensional Cartesian solver is accurate. The test problem does not include any source terms or flow in the lateral direction. The results show that the solver was able to run the simple case and converge to a steady-state solution. Future work will focus on testing existing capabilities by using test cases that include transients and equation cross-terms. Future work will also include adding additional capabilities such as enabling the solver to include cases with source terms and three dimensional cases.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Delayed Critical and Subcritical Experiments with Polyethylene Moderated Unreflected Thin 15 in. Diameter HEU Metal Plates

The thin ~15 in. diameter highly enriched uranium (HEU) metal plates were assembled to delayed criticality at the Oak Ridge Critical Experiments Facility (ORCEF) in 1969 with various thicknesses of polyethylene (varying from 1/16 to 2$\frac{3}{8}$ inches) between uranium metal plates. The average 235 U enrichment was 93.27 wt. %. These unreflected critical configurations contained 4$\frac{2}{3}$ to 20$\frac{5}{6}$ thin 15 in. diameter HEU metal plates (on loan from Los Alamos National Laboratory [LANL] and shipped to Oak Ridge National Laboratory [ORNL] on June 3, 1969). Depending on the thickness of polyethylene, the enriched uranium masses varying from 28,053 to 135,148 grams. Fractional plate sections consisted of the appropriate number of 60° pie sections. In addition to the measurement at delayed criticality, subcritical measurements were also performed by the inverse kinetic rod drop method. Prompt neutron decay constant measurements were also performed by the Rossi alpha and randomly pulsed neutron method using a time-tagged spontaneous fission californium neutron source; these are briefly reported here. At the time of these measurements in 1969, the thin HEU metal plates were in near-pristine condition with extremely little oxidation, allowing better descriptions of the uranium plates than the use of these plates in a heavily oxidized and deteriorated condition in recent reflected benchmark experiments at the LANL facility at the Nevada Test Site with these same thin highly enriched uranium metal plates. This report documents the experimental information for the measurements performed so that later researchers can perform the required uncertainty and calculational analyses and documentation to use these data for an International Nuclear Criticality Safety Benchmark Evaluation Program (ICSBEP) or a Nuclear Energy Agency (NEA) benchmark. Data from the experiments described should be acceptable for use as criticality safety benchmark experiments for the ICSBEP and the NEA nuclear criticality safety benchmark program once the uncertainty analysis on the measured neutron multiplication factors is completed. Additional data—such as the dimensional inspection reports, uranium isotopic information, and other relevant particulars—should be retrieved from the Y-12 Plant or LANL and incorporated in the final ICSBEP benchmark. Based on previous ICSBEP benchmarks with this enriched uranium metal at ORCEF, the uncertainties in $k_{eff}$ could be as low as ± 0.0002 for some configurations. Other experiments with smaller-diameter than 15 in. diameter HEU metal plates have been benchmarked in HEU-METFAST-001. The prompt neutron time decay measurements could be the basis for an International Reactor Physics Benchmark Program. Preparation of the present report is part of an effort at ORNL to document more than 15 undocumented critical and subcritical experiments enumerated in ORNL/TM-2019/18 and performed by ORNL at ORCEF and other US Department of Energy critical experiments facilities using more than 500 operational days of critical facility time. This work for this report publication was supported by the Nuclear Criticality, Radiation Transport and Safety NCSP Program at ORNL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Airfoil Computational Fluid Dynamics - 9k shapes, 2 AoA's

This dataset contains aerodynamic quantities - including flow field values (momentum, energy, and vorticity) and summary values (coefficients of lift, drag, and momentum) - for 8,996 airfoil shapes, computed using the HAM2D CFD (computational fluid dynamics) model. The airfoil shapes were designed using the separable shape tensor parameterization that encodes two-dimensional shapes as elements of the Grassmann manifold. This data-driven approach learns two independent spaces of parameter from a collection of sample airfoils. The first captures large-scale, linear perturbations, and the second defines small-scale, higher-order perturbations. For this data, we used the G2Aero database of over 19,000 airfoil shapes to learn a parameter space that captured a wide array of shape characteristics. We fixed the linear deformations to be the mean over the database and sampled new shapes over a four-dimensional parameter space of higher-order perturbation. This sampling approaches allows for isolated analysis of non-linear airfoil shape deformations while holding other aspects (e.g., airfoil thickness) approximately constant. The aerodynamic quantities for the generated airfoil were obtained using the HAM2D code, which is a finite-volume Reynolds-averaged Navier-Stokes (RANS) flow solver. We employ a fifth-order WENO scheme for spatial reconstruction with Roe's flux difference scheme for inviscid flux and second-order central differencing for viscous flux. A preconditioned GMRES method is applied for implicit integration. The Spalart-Allmaras 1-eq turbulence model is used for the turbulence closure, and the Medida-Baeder 2-eq transition model is applied to account for the effects of laminar turbulent transition. The airfoil grid is generated with a total of 400 points on the airfoil surface, the initial wall-normal spacing of y+ = 1, and an outer boundary located at 300 chord lengths away from the wall. The CFD simulations are performed at a freestream Mach number of 0.1, Reynolds number of 9M, and at two angles of attack, 4 deg. and 12 deg. The simulations were performed using the Bridges-2 system at the Pittsburgh Supercomputing Center in February 2023 as part of the INTEGRATE project funded by the Advanced Research Projects Agency - Energy in the U.S. Department of Energy. The data was collected, reformatted, and preprocessed for this OEDI submission in July 2023 under the Foundational AI for Wind Energy project funded by the U.S. Department of Energy Wind Energy Technologies Office. This dataset is intended to serve as a benchmark against which new artificial intelligence (AI) or machine learning (ML) tools may be tested. Baseline AI/ML methods for analyzing this dataset have been implemented, and a link to their repository containing those models has been provided. The .h5 data file structure can be found in the GitHub Repository resource under explore_airfoil_9k_data.ipynb.

9k↗

Size dependent lattice pseudosymmetry for frustrated decahedral nanoparticles

Geometric frustration—where geometry prevents simultaneous satisfaction of local interactions—generates pseudosymmetry and emergent behaviors across physical and biological systems. At the nanoscale, pseudosymmetric features in crystalline materials manifest as local strain and distortion, but how they depend on particle size and control structural stability remains unclear. Here, we report the first study of a size-dependent crossover in pseudosymmetry in multi-twinned gold nanoparticles (NPs), combining four-dimensional scanning transmission electron microscopy with nanoscale strain mapping grounded in continuum solid mechanics. Analysis of more than 20 decahedral NPs (20–55 nm) reveals pronounced heterogeneity in multiple modes of in-plane strain and displacement field in small NPs as five tetrahedral grains close the geometric gap, without extended defects. With increasing particle size, strain fields homogenize across grains and local phases shift from predominantly low-symmetry body-centered tetragonal motifs at small sizes to face-centered cubic character approaching the bulk limit. We identify a crossover particle size of ~35 nm, well below bulk, correlating with a transition from modified-Wulff shapes to pentagonal bipyramids, consistent with finite element predictions. This quantitative framework for mapping size-dependent strain and pseudosymmetry enables precise design and control of functional crystalline solids and phase transformation for catalysis, photonics, electronics, and energy storage.

Lin, Oliver [University of Illinois at Urbana-Cham↗

Data-Efficient Dimensionality Reduction and Surrogate Modeling of High-Dimensional Stress Fields

Tensor datatypes representing field variables like stress, displacement, velocity, etc., have increasingly become a common occurrence in data-driven modeling and analysis of simulations. Numerous methods [such as convolutional neural networks (CNNs)] exist to address the meta-modeling of field data from simulations. As the complexity of the simulation increases, so does the cost of acquisition, leading to limited data scenarios. Modeling of tensor datatypes under limited data scenarios remains a hindrance for engineering applications. Here, in this article, we introduce a direct image-to-image modeling framework of convolutional autoencoders enhanced by information bottleneck loss function to tackle the tensor data types with limited data. The information bottleneck method penalizes the nuisance information in the latent space while maximizing relevant information making it robust for limited data scenarios. The entire neural network framework is further combined with robust hyperparameter optimization. We perform numerical studies to compare the predictive performance of the proposed method with a dimensionality reduction-based surrogate modeling framework on a representative linear elastic ellipsoidal void problem with uniaxial loading. The data structure focuses on the low-data regime (fewer than 100 data points) and includes the parameterized geometry of the ellipsoidal void as the input and the predicted stress field as the output. The results of the numerical studies show that the information bottleneck approach yields improved overall accuracy and more precise prediction of the extremes of the stress field. Additionally, an in-depth analysis is carried out to elucidate the information compression behavior of the proposed framework.

artificial intelligence↗

Non-intrusive reduced-order modeling for dynamical systems with spatially localized features

This work presents a non-intrusive reduced-order modeling framework for dynamical systems with spatially localized features characterized by slow singular value decay. The proposed approach builds upon two existing methodologies for reduced and full-order non-intrusive modeling, namely Operator Inference (OpInf) and sparse Full-Order Model (sFOM) inference. We decompose the domain into two complementary subdomains that exhibit fast and slow singular value decay. The dynamics of the subdomain exhibiting slow singular value decay are learned with sFOM while the dynamics with intrinsically low dimensionality on the complementary subdomain are learned with OpInf. The resulting, coupled OpInf-sFOM formulation leverages the computational efficiency of OpInf and the high resolution of sFOM, and thus enables fast non-intrusive predictions for conditions beyond those sampled in the training data set. A novel regularization technique with a closed-form solution based on the Gershgorin disk theorem is introduced to promote stable sFOM and OpInf models. We also provide a data-driven indicator for subdomain selection and ensure solution smoothness over the interface via a post-processing interpolation step. We evaluate the efficiency of the approach in terms of offline and online speedup through a quantitative, parametric computational cost analysis. We demonstrate the coupled OpInf-sFOM formulation for two test cases: a one-dimensional Burgers’ model for which accurate predictions beyond the span of the training snapshots are presented, and a two-dimensional parametric model for the Pine Island Glacier ice thickness dynamics, for which the OpInf-sFOM model achieves an average prediction error on the order of 1% with an online speedup factor of approximately 8$\times$ compared to the numerical simulation.

42 ENGINEERING↗