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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A full-ring variable-aperture cadmium zinc telluride system for whole-body single photon emission computed tomography: realistic simulations with phantoms

Single photon emission computed tomography (SPECT) is an imaging modality that has demonstrated its utility in a number of clinical indications. Despite this progress, a high sensitivity, high spatial resolution, multi-tracer SPECT with a large field of view suitable for whole-body imaging of a broad range of radiotracers for theranostics is not available. Purpose We have designed a cadmium zinc telluride (CZT) variable-aperture full-ring SPECT scanner instrumented with a broad-energy tungsten collimator intended to fill this technological gap. The final purpose is to provide a multi-tracer solution for brain and whole-body imaging. Our static SPECT scanner breaks the paradigm of the standard dual- and triple-head rotational SPECT systems, utilizing a larger detector area in each scan increasing the sensitivity. We provide a demonstration of the performance of our design using a realistic model of our detector with simulated body-sized 99mTc phantoms. Methods We developed a realistic model of our detector by using a combination of a Geant4 Monte Carlo simulation and a CZT detector response model based on a finite element model. Our approach models the characteristic low-energy tail effect in CZT that noticeably affects the sensitivity and the quality of the scatter correction in CZT detectors. We implement a modified dual energy window scatter correction adapted to include the CZT low-energy tail effect. A dedicated correction is also developed to eliminate the undesirable truncation observed in images given the presence of detector edges and gaps between detectors, due to the non-rotational nature of our device. Corrections for the attenuation, detector response and the presence of collimators are also included. The images are reconstructed using the maximum-likelihood expectation-maximization algorithm implemented in the reconstruction open software STIR. Detector and reconstruction performance are characterized with a Derenzo phantom and a body-sized National Electrical Manufacturers Association (NEMA) Image Quality (IQ) phantom containing 99mTc. Results Our SPECT design can resolve 6.4mm rods in a Derenzo phantom and obtain a good image contrast with the IQ phantom. Explicit testing of the gap and edge correction is provided, showing an excellent performance in eliminating the image truncation artifacts. Our modified scatter correction shows no overestimation of the contrast-recovery ratio for our realistic CZT detector model, as opposed to the cases without correction and with a standard dual-energy window scatter correction. Conclusions In this paper, we further demonstrate the performance of our design for whole-body imaging purposes. This adds to our previous demonstration of improved qualitative and quantitative 99mTc imaging for brain perfusion and 123I imaging for dopamine transport with respect to state-of-the-art NaI dual-head cameras. We show that our design performs similarly to the VERITON SPECT from Spectrum Dynamics, a commercial full-ring CZT SPECT camera, with the potential advantage of the broader energy range of application given by our custom-design tungsten collimators. Here, our device combines high sensitivity and image resolution with a broad-energy imaging application for the purpose of clinical imaging and theranostics of emerging radionuclides.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2020

Modeling Stress-Induced Pore Water Pressures in The Vadose Zone Beneath a Composite-Lined Landfill - 20029

A finite-element model was developed to evaluate mechanisms contributing to positive pore pressures measured with sealed pressure transducers in the geological buffer beneath the Environmental Management Waste Management Facility, a composite-lined mixed waste disposal facility operated by the US Department of Energy. The geological buffer is a 3-m-thick engineered fine-textured layer directly beneath the Environmental Management Waste Management Facility's composite liner, and above the groundwater table. The model accounts for changes in pore water pressure resulting from (i) loading imposed by waste placed on the overlying liner, (ii) moistening of the geological buffer due to equilibration with the underlying geological materials, and (iii) fluctuations in the elevation of the underlying groundwater table. Pore water pressures predicted by the model are in good agreement with pore water pressures measured in the field. The predictions confirm that positive pore water pressures recorded by the sealed pressure transducers in the geological buffer are excess pore water pressures induced by the vertical normal stress imposed by waste placed on the liner, and are not due to a rise in the groundwater table. Simulations also showed that two additional years of filling would further increase the pore water pressure without any change in elevation of the groundwater table. The geological buffer remained unsaturated during the simulation, with a B-coefficient (parameter indicative of the degree of saturation) similar to that computed from the field-measured pore water pressures and waste filling records. Larger increases in pore water pressure were observed when the geological buffer was assumed to have higher initial saturation, as was observed in the field data. Incorporating seasonal fluctuations in the groundwater table beneath the geological buffer in the model resulted in predictions of small seasonal oscillation in the pore water pressure at the measurement location, similar to seasonal oscillations observed in the field. Predictions made with the model indicate that the dissipation of the excess pore water pressures will occur over decades due to the low hydraulic conductivity of the geological buffer material. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Simulations of the fault current limiting operation of a long-length REBCO CORC ® superconducting cable cooled by helium gas

Conductor-on-round-core (CORC®) cables composed of rare-earth-barium-copper-oxide high-temperature superconducting (HTS) tapes are of great interest for power transmission applications due to their many advantages such as high power density, light weight, and low loss. Closed circulation loops of cryogenic helium gas can be used to cool HTS cables down to low temperatures to significantly improve their current-carrying capacity. Coupled circuit-electromagnetic-thermal finite element simulations implemented in the COMSOL Multiphysics package were developed, validated, and then used for simulating the fault current limiting (FCL) performance and the cooling processes of an 8-layer CORC® cable cooled with a flow of cryogenic helium gas. In the simulations, the temperature dependence of the electrical and thermal properties of all component materials is implemented for improved accuracy. To overcome computational challenges caused by the considerable difference in geometrical scales (i.e. few-µm-thick HTS layers versus 10 m-long HTS cable), the model is divided into two separate simulations. The first simulation is performed on the transverse cross-section of the cable to calculate the electric field, heating power and temperature rise in each component of a CORC® cable during FCL operation. The heating power calculated in the first simulation is transferred to the second model to simulate the cooling of a 10 m-long cable after the fault is cleared. The effect of the helium gas flow rate on the cooling process is also investigated to develop strategic approaches for optimizing cooling systems for HTS cables with FCL capability. The simulations indicated that a 40 ms fault with a voltage drop of 20 V m −1 along the cable can result in a temperature increase from 60 K to about 165 K inside the cable, and it takes about 500 s to cool the cable back to nearly 60 K with a flow of cold helium gas at a rate of 5 g s −1 .

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

TReactMech v4.217

TReactMech couples geomechanical processes (poroelasticity, failure, and inelastic strain) with multiphase nonisothermal flow (derived from TOUGH2) and reactive geochemical transport. At its core is the reactive-transport code TOUGHREACT v4.13. TReactMech is an efficient hybrid parallel simulator, solving the geomechanics using finite elements and MPI/PetSc, the multiphase flow using integrated finite difference and MPI/PETSc, and the reactive chemistry using OpenMP. The advantages of TReactMech are in its multiphase flow capabilities (e.g., supercritical CO2, supercritical water, air) and parallel geomechanics including full 3-D stress tensor, shear and tensile failure, coupled to porosity and permeability changes. It is backwardly compatible with TOUGH2 and TOUGHREACT v4.13, allowing for easier transitions between the codes. TReactMech can be used to simulate many natural and engineered subsurface systems, including geothermal reservoirs, borehole heat exchangers, geologic carbon sequestration, geologic storage of nuclear waste, groundwater resources, weathering, sediment diagenesis, seafloor hydrothermal circulation, hydrofracturing in unconventional reservoirs, and injection/production-induced surface deformation.

Sonnenthal, Eric↗
DOE OSTI2023

Go/No-Go Decision Point 1 Report

To satisfy the G/NG point 1 we have employed GEOS hydraulic fracturing module to simulate one of the Diagnostic Fracture Injection Tests conducted at well 58-32. The hydraulic fracturing solver relies on a finite element discretization of the mechanics fully coupled to a finite volume discretization of the fluid flow. Fractures are explicitly modeled as lower dimensional manifolds and discretized by 2D elements sitting at the boundary of cell elements. We have calibrated our model to reproduce the DFIT corresponding to Zone 2 Cycle 4 of the injection tests that took place at well 58-32.

15 GEOTHERMAL ENERGY↗
DOE OSTI2020

Drop Analysis of the Advanced Test Reactor Fresh Fuel Shipping Container with Heavier Low-Enriched Uranium Fuel Contents

The Advanced Test Reactor Fresh Fuel Shipping Container (ATR FFSC) is a rectangular stainless steel container used for shipping radioactive material. The container is described in the ATR FFSC Safety Analysis Report (SAR). Per the ATR FFSC SAR, the ATR FFSC is designated a Type AF-96 packaging per the definition of 10 CFR §71.4, and was originally designed to transport high enriched uranium (HEU) reactor fuel elements for the Advanced Test Reactor (ATR), the Advanced Test Reactor Critical (ATRC) facility, the Massachusetts Institute of Technology Reactor (MITR), and the University of Missouri Research Reactor (MURR). The Department of Energy, National Nuclear Security Administration’s (NNSA), Office of Material Management and Minimization (M3) is working with the Idaho National Laboratory (INL) to develop and qualify new low enriched uranium (LEU) fuels and technologies for use in the ATR, ATRC, MITR, and MURR reactors. The LEU fuel elements will weigh significantly more than the current HEU designs and, combined with their associated Fuel Handling Enclosures for packaging, some configurations will exceed the 50 lbf used in the ATR FFSC qualifying drop tests. There are LEU versions of MITR, MURR, and ATR fuel elements. However, for this evaluation, drop analysis of the ATR FFSC with only the heavier ATR Low Enrichment (LOWE) fuel element is considered in this evaluation because the LOWE fuel element is the heaviest of the considered LEU fuel elements. The ATR HEU fuel element and the ATR LOWE fuel element are identical in every design aspect except for the fuel meat inside the 19 fuel plates. The LEU fuel meats are made using a U-10Mo high-density foil rather than uranium dispersed in aluminum in the HEU fuel elements. The high density of the uranium in the LEU fuel meat increases the LOWE fuel element weight to just under 44 lbf (versus the 22.1 lbf weight of the tested ATR HEU fuel element). ATR fuel elements are placed in a thin-gauge aluminum weldment called a "Fuel Handling Enclosure" during packaging. The Fuel Handling Enclosure is used to cover and protect the element during loading and unloading operations. The ATR Fuel Handling Enclosure weighs about 15 lbf per the drawings in the ATR FFSC SAR and the weight is accounted for in this evaluation. Transporting the heavier LEU fuel elements require evaluation of two issues. The first is the effect of the increased mass of the LEU fuel elements on the survivability of the ATR FFSC package following the requisite drop qualifications. The second is the effect of the increased mass of the fuel plates on the fuel element during the same drops. The ATR FFSC containing an ATR HEU fuel element in an ATR Fuel Handling Enclosure was physically dropped multiple times to qualify the container as a Type AF-96 package. The ATR FFSC SAR describes the drop tests performed with an actual ATR HEU fuel element weighing 22.1 lbf contained in a 14.3 lbf Fuel Handling Enclosure for a total payload of 36.4 lbf. Those drop tests showed that the ATR FFSC maintained containment of the ATR HEU fuel element and the fuel element was not significantly damaged. (Containment herein is not defined as a leak tight but is retention of the radioactive contents.) The purpose of the evaluation is to analytically show that, for a similar set of tests, the ATR FFSC maintains containment of the heavier ATR LOWE fuel element and to assess the damage to the fuel element during the drops. The approach was to create finite element analysis (FEA) models that produce the same results as the physical drops. Those models were then used as the benchmarks for the follow-on analyses using the heavier contents. FEA models of the drops of ATR FFSC using up to a 115 lbf fuel element were run and evaluated. Likewise, drops of a LOWE fuel element weighing 44 lbf in the ATR FFSC were run and evaluated. It is important to note that this report was done at the quality level necessary to be included in a nuclear facility safety basis. However, it is not the intent of this report to conclude the suitability of the ATR FFSC for transporting the heavier payloads. This report only describes the results of the FEA as related to the required drop scenarios. Incorporation of the FEA into the safety basis will be evaluated by the ATR FFSC design authority. The physical drop tests of the HEU fuel element and FEA drop analysis for the LOWE fuel element showed noteworthy damage to the fuel plates. An aluminum protective block was conceived to mitigate the damage. The concept requires the blocks to be placed in the fuel element between the end boxes and fuel plates. Additional FEA drop analyses were performed using the protective block. The addition of the blocks is primarily intended to mitigate the damage to the LOWE fuel element fuel plates. However, FEA drop analyses of the ATR HEU fuel element with the blocks were also performed and included for information.

42 ENGINEERING↗
DOE OSTI2022

High Fidelity CFD Simulations Supporting the KP-FHR

Kairos Power, LLC, is developing its version of the Fluoride-cooled High-temperature Reactor, the KP-FHR. The design uses a pebble bed core with fluoride salt as a coolant. The pebbles used in the KP-FHR have a diameter of 4 cm, with a shell fuel region where TRISO particles are embedded. A Pebble bed core design is adopted by several Gen IV reactors, They boast many benefits, such as fuel integrity, highly efficient heat transfer, and passive safety. However, it is challenging to accurately predict temperature and flow inside a pebble bed. Traditional approaches use the porous media model, which regards the pebble bed as a continuous medium, but with different temperature fields representing different levels, such as the fluid temperature, pebble surface temperature, and pebble center temperature. Empirical heat transfer correlations are adopted to calculate the heat transfer coefficient between different phases. However, empirical correlations are usually validated with experimental data, which usually lacks detail inside the pebble bed. The available experimental data is also generally at a high Reynolds number, which falls outside of the conditions of KP-FHR. Explicit computational fluid dynamics (CFD) simulations of randomly packed pebble beds have only become feasible recently. This is thanks to the rapid development of computational power and scalable algorithms. In this work, we used the Spectral Element Method (SEM) CFD code NekRS to simulate the randomly packed pebble bed in a cylindrical container. NekRS, which is the GPU variant of Nek5000, but refactored to utilize the computational power of GPUs using the OCCA library to run on hybrid architecture high performance computing systems. It was initially developed with the libParamunal library, but truncated and tuned for large-scale turbulence simulation. As a result, the SEM reaches higher precision with the same degrees of freedom by using a high-order Lagrange polynomial basis distributed on Gauss-Lobatto-Legendre quadrature inside each element, compared to lower-order methods, such the Finite Volume Method and Finite Element Method. The report is divided into five parts. We start with a general discussion of the pebble bed reactor, along with a specific investigation into the KP-FHR. The second part presents the numerical methodology. In the third part, we study a modular pebble bed with 1741 pebbles in a container of 7 pebble-diameter radius. Beyond LES simulations done by NekRS, we also leveraged the thermal radiation model in OpenFOAM to study heat transfer under no-forced-flow scenarios. Then, in the fourth part we simulated a pebble bed similar to the size of the Hermes Test Reactor. The total number of pebbles is in these simulations is 34,374. The container radius is 14 pebble-diameters. Finally, the report concludes in part five, with a discussion of future work.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2025

Calibrating a finite-strain phase-field model of fracture for bonded granular materials with uncertainty quantification

To study the mechanical behavior of mock high explosives, an experimental and simulation program was developed to calibrate, with quantified uncertainty, a material model of the bonded granular material Idoxuridine and nitroplasticized Estane-5703. This paper reports on the efficacy of such a framework as a generalizable methodology for calibrating material models against experimental data with uncertainty quantification. Additionally, this paper studies the effect of two manufacturing temperatures and three initial granular configurations on the unconfined compressive behavior of the resulting bonded granular materials. In each of these cases, the same calibration framework was used; in that, hundreds of high-fidelity direct numerical simulations using a new, graphics processing unit-enabled, high-performance finite element method software, Ratel, were run to calibrate a finite-strain phase-field fracture model against experimental data. It was found that manufacturing temperature influenced the elastic response of the mock high explosives, with higher temperatures yielding a stiffer response. By contrast, it was found that the initial configuration of the grains had a negligible impact on the overall behavior of the mock high explosives though it remains possible that local damage accumulation within the specimens could be altered by the initial configurations. Overall, the calibration framework was successful at creating well-calibrated models, showing its usefulness as an engineering and scientific tool.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Shell Element Material Model Verification Problems for DYNA3D: Part II

A suite of supplementary shell element material model verification tests were developed for the explicit finite element program DYNA3D, in continuation of the work performed in LLNL-TR-792469 (Shell Element Material Model Verification Problems for DYNA3D). The testing procedure developed in the preceding report is extended, and used to verify all remaining untested shell model features and inputs. A collection of 78 feature-specific verification tests are proposed, some of which are applicable to multiple material models, though many are specialized to a particular model. The collective suite of tests cover all 27 currently available material models in DYNA3D. In the course of developing the proposed test suite, 24 separate shell model-related issues were identified and have subsequently been resolved.

42 ENGINEERING↗
DOE OSTI2022

University of Missouri Research Reactor (MURR) Design Demonstration Element End Fitting Structural Rigidity Analysis

The primary objective of this work is to assess the extent to which the stiffness (measured by means of maximum displacement) of the end fittings in the DDE contributes to the stiffness of the entire element, and how it compares to the equivalent stiffness of the end fittings in the LEU element. Structural analysis of both the LEU element and the DDE were performed using COMSOL 5.3a finite element software. Supporting combs are used on the leading and trailing edges of fuel plates for both the LEU element and the DDE. Therefore, simulations with and without combs are performed as two bounding boundary conditions on the leading edge of the fuel plates. Three types of loads are analyzed in this work: the hydraulic load due to the channel flow disparity-induced pressure differential, the thermal load due to the thermal expansion of the fuel plates, and a point load equal in magnitude to the LEU element’s weight.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Islet: interpolation semi-Lagrangian element-based transport

Abstract. Advection of trace species, or tracers, also called tracer transport, in models of the atmosphere and other physical domains is an important and potentially computationally expensive part of a model's dynamical core. Semi-Lagrangian (SL) advection methods are efficient because they permit a time step much larger than the advective stability limit for explicit Eulerian methods without requiring the solution of a globally coupled system of equations as implicit Eulerian methods do. Thus, to reduce the computational expense of tracer transport, dynamical cores often use SL methods to advect tracers. The class of interpolation semi-Lagrangian (ISL) methods contains potentially extremely efficient SL methods. We describe a finite-element ISL transport method that we call the interpolation semi-Lagrangian element-based transport (Islet) method, such as for use with atmosphere models discretized using the spectral element method. The Islet method uses three grids that share an element grid: a dynamics grid supporting, for example, the Gauss–Legendre–Lobatto basis of degree three; a physics parameterizations grid with a configurable number of finite-volume subcells per element; and a tracer grid supporting use of Islet bases with particular basis again configurable. This method provides extremely accurate tracer transport and excellent diagnostic values in a number of verification problems.

58 GEOSCIENCES↗
DOE OSTI2024

Arbitrary Order Virtual Element Methods for High‐Order Phase‐Field Modeling of Dynamic Fracture

ABSTRACT Accurate modeling of fracture nucleation and propagation in brittle and ductile materials subjected to dynamic loading is important in predicting material damage and failure under extreme conditions. Phase‐field fracture models have garnered a lot of attention in recent years due to their success in representing damage and fracture processes in a wide class of materials and under a variety of loading conditions. Second‐order phase‐field fracture models are by far the most popular among researchers (and increasingly, among practitioners), but fourth‐order models have started to gain broader acceptance since their more recent introduction. The exact solution corresponding to these high‐order phase‐field fracture models has higher regularity. Thus, numerical solutions of the model equations can achieve improved accuracy and higher spatial convergence rates. In this work, we develop a virtual element framework for the high‐order phase‐field model of dynamic fracture. The virtual element method (VEM) can be regarded as a generalization of the classical finite element method. In addition to many other desirable characteristics, the VEM allows computing on polytopal meshes. Here, we use ‐conforming virtual elements and the generalized‐ time integration method for the momentum balance equation, and adopt ‐conforming virtual elements for the high‐order phase‐field equation. We verify our virtual element framework using classical quasi‐static benchmark problems and demonstrate its capabilities with the aid of numerical simulations of dynamic fracture in brittle materials.

42 ENGINEERING↗
DOE OSTI2020

Analytical integration of the tractions induced by non-singular dislocations on an arbitrary shaped triangular quadratic element

Here, an analytical model is proposed to evaluate the nodal force induced by a segment of dislocation upon an arbitrary shaped triangular element. This calculation is required in hybrid methods that associate dislocation dynamics to boundary or finite element to solve simultaneously the evolution of large ensembles of dislocations with complex boundary conditions. Nodal forces are defined as the triple integration of the unbalanced traction field induced by a straight dislocation upon the surface of the element. Following our previous approach (Queyreau et al 2014 Modelling Simul. Mater. Sci. Eng. 22 035004) on a simpler geometry and in the case of linear isotropic elasticity, triple integrals are solved by sequences of integration by parts that exhibit recurrence relations. The traction field is defined and finite everywhere even at the core of dislocations, thanks to the use of the non-singular stress expression formulated by Cai et al (2006 J. Mech. Phys. Solids 54 561–587). The nodal force expressions can be used when considering both a single convolution or double convolution of the Green's function with the core distribution. A solution is also proposed for the case of a semi-infinite segment through the study of the asymptotic behavior of the analytical expressions. The proposed approach is exact and very computationally efficient. The choice of an arbitrary shaped triangular element and quadratic shape functions allow the consideration of complex geometries and comply with automatic meshing procedures. These analytical expressions could also be employed to estimate dislocation interactions with interfaces.

42 ENGINEERING↗
DOE OSTI2024

Stabilized bases for high-order, interpolation semi-Lagrangian, element-based tracer transport

In a computational fluid model of the atmosphere, the advective transport of trace species, or tracers, can be computationally expensive. For efficiency, models often use semi-Lagrangian advection methods. High-order interpolation semi-Lagrangian (ISL) methods, in particular, can be extremely efficient, if the problem of property preservation specific to them can be addressed. Atmosphere models often use geometrically and logically nonuniform grids for efficiency and, as a result, element-based discretizations. Such grids and discretizations make stability a particular problem for ISL methods. Generally, high-order, element-based ISL methods that use the natural polynomial interpolant associated with a nodal finite-element discretization are unstable. Here, we derive new bases having order of accuracy up to nine, with positive nodal weights, that stabilize the element-based ISL method. We use these bases to construct the linear advection operator in the property-preserving Interpolation Semi-Lagrangian Element-based Transport (Islet) method. Then we discuss key software implementation details. Finally, we show performance results for the Energy Exascale Earth System Model's atmosphere dynamical core, comparing the original and new transport methods. These simulations used up to 27,600 Graphical Processing Units (GPU) on the Oak Ridge Leadership Computing Facility's Summit supercomputer.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Heat Diffusion in High-Cp Nb3Sn Composite Superconducting Wires

A major focus of Nb3Sn accelerator magnets is on significantly reducing or eliminating their training. Demonstration of an approach to increase the Cp of Nb3Sn magnets using new materials and technologies is very important both for particle accelerators and light sources. It would improve thermal stability and lead to much shorter magnet training, with substantial savings in machines’ commissioning costs. Both Hypertech and Bruker-OST have attempted to introduce high-Cp elements in their wire design. This paper includes a description of these advanced wires, the finite element model of their heat diffusion properties as compared with the standard wires, and whenever available, a comparison between the minimum quench energy (MQE) calculated by the model and actual MQE measurements on wires.

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Pattern-enhanced Resonant Soft X-ray Scattering for Operando monitoring of electrochemical solid-liquid interfaces

Unveiling interfaces at sub-nanometer scales is essential for advancing the understanding of complex chemical transformations. However, characterizing solid-liquid interfaces with high dimensional sensitivity and temporal resolution remains challenging, due to their dynamic nature and inaccessibility by conventional probes. Here we present an approach, Pattern-enhanced Resonant Soft X-ray Scattering, to overcome the challenges. Rooted in a “sample-as-optics” philosophy, this technique utilizes precisely engineered line-grating nanopatterns to modulate near-field X-ray illumination, coherently enhancing scattering signals from the line-gratings. We implement the method using Ni line-grating nanopatterns in electrochemical water oxidation. The periodic nanostructures serve as diffractive optical elements to reveal the Ni oxidation gradients and structural dynamics at the electrode-electrolyte interfaces. Finite-element simulations corroborate the observed trends by modeling variations in compositions and structures during electrocatalysis. Through integrating advanced sample design with coherent wave nature of soft X-rays, our approach opens accessible pathways to operando exploring chemical evolution and sub-nanometer dimensional variations simultaneously in electrochemical systems. This non-destructive method is efficient and element-specific, making it valuable for probing chemical and dimensional dynamics with appropriate modeling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Mesh-based super-resolution of fluid flows with multiscale graph neural networks

A graph neural network (GNN) approach is introduced in this work which enables mesh-based three-dimensional super-resolution of fluid flows. In this framework, the GNN is designed to operate not on the full mesh-based field at once, but on localized meshes of elements (or cells) directly. To facilitate mesh-based GNN representations in a manner similar to spectral (or finite) element discretizations, a baseline GNN layer (termed a message passing layer, which updates local node properties) is modified to account for synchronization of coincident graph nodes, rendering compatibility with commonly used element-based mesh connectivities. Furthermore, the architecture is multiscale in nature, and is comprised of a combination of coarse-scale and fine-scale message passing layer sequences (termed processors) separated by a graph unpooling layer. The coarse-scale processor embeds a query element (alongside a set number of neighboring coarse elements) into a single latent graph representation using coarse-scale synchronized message passing over the element neighborhood, and the fine-scale processor leverages additional message passing operations on this latent graph to correct for interpolation errors. Demonstration studies are performed using hexahedral mesh-based data from Taylor–Green Vortex and backward-facing step flow simulations at Reynolds numbers of 1600 and 3200. Through analysis of both global and local errors, the results ultimately show how the GNN is able to produce accurate super-resolved fields compared to targets in both coarse-scale and multiscale model configurations. Reconstruction errors for fixed architectures were found to increase in proportion to the Reynolds number. Geometry extrapolation studies on a separate cavity flow configuration show promising cross-mesh capabilities of the super-resolution strategy.

Backward-facing step↗
DOE OSTI2022

Tunable phononic bandgap materials designed via topology optimization

Topology optimization is used to design phononic bandgap materials that are tunable by mechanical deformation. A periodic media is considered, which due to the assumption of length scale separation, allows the dispersion relations to be obtained by analyzing a single unit cell subjected to Floquet–Bloch boundary conditions. A finite macroscopic deformation is applied to the unit cell to affect its geometry and hence dispersion. We tune the dispersion–deformation relation to our liking by solving a topology optimization problem using nonlinear programming. The adjoint method is employed to compute the sensitivities, and the non-differentiability of degenerate eigenvalues is avoided using symmetric polynomials. Several tunable phononic crystal designs are presented. Also, a verification analysis is performed, wherein the optimized design is interpreted and analyzed using a conforming finite element mesh.

42 ENGINEERING↗