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All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Enabling the Broader Use of MOOSE for Nuclear Energy and Other Simulation

This Final Scientific and Technical Report summarizes work performed under the Phase IIA SBIR project “Enabling the Broader Use of MOOSE for Nuclear Energy and Other Simulation” (DE-SC0020906) from August 2023 through August 2025. The objective of the Phase IIA effort was to mature and harden capabilities developed during Phase II, with the goal of enabling practical interoperability between Coreform’s isogeometric analysis (IGA) technologies and the Multiphysics Object-Oriented Simulation Environment (MOOSE), while improving robustness, performance, and scalability for complex, nuclear-relevant geometries. Over the course of Phase IIA, the project established and validated an extraction-based interoperability pathway between Coreform tools and MOOSE. A combined mesh and matrix format was defined collaboratively with MOOSE developers and integrated into the solver, enabling standard MOOSE workflows to operate on data exported from Coreform’s IGA and Flex Representation Method (FRM) pipelines. Early demonstrations validated architectural compatibility using linear solid mechanics problems, while later efforts focused on benchmark testing and external use. By the end of the project period, engineers at BWXT were able to independently set up and execute a simulation using the Coreform–MOOSE workflow and provide direct feedback that informed further refinement. In parallel, substantial effort was devoted to improving the robustness of trimmed U-spline construction for complex CAD geometries. A growing test suite of nuclear-relevant models was compiled through collaboration with multiple stakeholders and used to drive extensive bug fixing and reliability improvements. These efforts resulted in improved robustness and performance, including the addition of fallback capabilities that enhance reliability when the underlying commercial CAD kernel fails. Performance-oriented work progressed later in the project, with the development and demonstration of methods to decompose complex geometries into structured subregions and updated data representations to support more efficient solver processing. Additionally, extensive enhancements to threadsafe parallel data structures and trimming operations established a foundation for scalable processing of large assemblies. Collaboration with Sandia National Laboratories on the SGM geometric modeling kernel advanced to a functioning interface test case, positioning the workflow for future kernel integration. Overall, the Phase IIA effort successfully transitioned the project from architectural proof-of-concept to externally exercised, solver-integrated capability, while clarifying remaining technical challenges related to standardization, performance optimization, and kernel integration.

42 ENGINEERING↗
NASA NTRS2010

Aeroelasticity Benchmark Assessment: Subsonic Fixed Wing Program

The fundamental technical challenge in computational aeroelasticity is the accurate prediction of unsteady aerodynamic phenomena and the effect on the aeroelastic response of a vehicle. Currently, a benchmarking standard for use in validating the accuracy of computational aeroelasticity codes does not exist. Many aeroelastic data sets have been obtained in wind-tunnel and flight testing throughout the world; however, none have been globally presented or accepted as an ideal data set. There are numerous reasons for this. One reason is that often, such aeroelastic data sets focus on the aeroelastic phenomena alone (flutter, for example) and do not contain associated information such as unsteady pressures and time-correlated structural dynamic deflections. Other available data sets focus solely on the unsteady pressures and do not address the aeroelastic phenomena. Other discrepancies can include omission of relevant data, such as flutter frequency and / or the acquisition of only qualitative deflection data. In addition to these content deficiencies, all of the available data sets present both experimental and computational technical challenges. Experimental issues include facility influences, nonlinearities beyond those being modeled, and data processing. From the computational perspective, technical challenges include modeling geometric complexities, coupling between the flow and the structure, grid issues, and boundary conditions. The Aeroelasticity Benchmark Assessment task seeks to examine the existing potential experimental data sets and ultimately choose the one that is viewed as the most suitable for computational benchmarking. An initial computational evaluation of that configuration will then be performed using the Langley-developed computational fluid dynamics (CFD) software FUN3D1 as part of its code validation process. In addition to the benchmarking activity, this task also includes an examination of future research directions. Researchers within the Aeroelasticity Branch will examine other experimental efforts within the Subsonic Fixed Wing (SFW) program (such as testing of the NASA Common Research Model (CRM)) and other NASA programs and assess aeroelasticity issues and research topics.

Florance, Jennifer P.↗
DOE OSTI2024

Investigating the composition of the $K$$^{*}_{0}$(700) state with π ± $K$$^{0}_{S}$ correlations at the LHC

The first measurements of femtoscopic correlations with the particle pair combinations π ± $K$$^{0}_{S}$ in pp collisions at $\sqrt{s}$ = 13 TeV at the Large Hadron Collider (LHC) are reported by the ALICE experiment. Using the femtoscopic approach, it is shown that it is possible to study the elusive $K$$^{*}_{0}$(700) particle that has been considered a tetraquark candidate for over forty years. Source and final-state interaction parameters are extracted by fitting a model assuming a Gaussian source to the experimentally measured two-particle correlation functions. The final-state interaction in the π ± $K$$^{0}_{S}$ system is modeled through a resonant scattering amplitude, defined in terms of a mass and a coupling parameter, The extracted mass and Breit–Wigner width, derived from the coupling parameter, of the final-state interaction are found to be consistent with previous measurements of the $K$$^{*}_{0}$ (700). The small value and increase of the correlation strength with increasing source size support the hypothesis that the $K$$^{*}_{0}$(700) is a four-quark state, i.e. a tetraquark state of the form (q 1 , $\bar{q}$ 2 , q 3 , $\bar{q}$ 3 ) in which q 1 , q 2 and q 3 indicate the flavor of the valence quarks of the π and $K$$^{0}_{S}$. This latter trend is also confirmed via a simple geometric model that assumes a tetraquark structure of the $K$$^{*}_{0}$(700) resonance.

13 TeV pp collisions↗
NASA NTRS2005

Visualization Methods for Viability Studies of Inspection Modules for the Space Shuttle

An effective simulation of an object, process, or task must be similar to that object, process, or task. A simulation could consist of a physical device, a set of mathematical equations, a computer program, a person, or some combination of these. There are many reasons for the use of simulators. Although some of the reasons are unique to a specific situation, there are many general reasons and purposes for using simulators. Some are listed but not limited to (1) Safety, (2) Scarce resources, (3) Teaching/education, (4) Additional capabilities, (5) Flexibility and (6) Cost. Robot simulators are in use for all of these reasons. Virtual environments such as simulators will eliminate physical contact with humans and hence will increase the safety of work environment. Corporations with limited funding and resources may utilize simulators to accomplish their goals while saving manpower and money. A computer simulation is safer than working with a real robot. Robots are typically a scarce resource. Schools typically don t have a large number of robots, if any. Factories don t want the robots not performing useful work unless absolutely necessary. Robot simulators are useful in teaching robotics. A simulator gives a student hands-on experience, if only with a simulator. The simulator is more flexible. A user can quickly change the robot configuration, workcell, or even replace the robot with a different one altogether. In order to be useful, a robot simulator must create a model that accurately performs like the real robot. A powerful simulator is usually thought of as a combination of a CAD package with simulation capabilities. Computer Aided Design (CAD) techniques are used extensively by engineers in virtually all areas of engineering. Parts are designed interactively aided by the graphical display of both wireframe and more realistic shaded renderings. Once a part s dimensions have been specified to the CAD package, designers can view the part from any direction to examine how it will look and perform in relation to other parts. If changes are deemed necessary, the designer can easily make the changes and view the results graphically. However, a complex process of moving parts intended for operation in a complex environment can only be fully understood through the process of animated graphical simulation. A CAD package with simulation capabilities allows the designer to develop geometrical models of the process being designed, as well as the environment in which the process will be used, and then test the process in graphical animation much as the actual physical system would be run . By being able to operate the system of moving and stationary parts, the designer is able to see in simulation how the system will perform under a wide variety of conditions. If, for example, undesired collisions occur between parts of the system, design changes can be easily made without the expense or potential danger of testing the physical system.

Mobasher, Amir A.↗
DOE OSTI2023

Heterologous Assembly of Pleomorphic Bacterial Microcompartment Shell Architectures Spanning the Nano- to Microscale

Many bacteria use protein-based organelles known as bacterial microcompartments (BMCs) to organize and sequester sequential enzymatic reactions. Regardless of their specialized metabolic function, all BMCs are delimited by a shell made of multiple structurally redundant, yet functionally diverse, hexameric (BMC-H), pseudohexameric/trimeric (BMC-T), or pentameric (BMC-P) shell protein paralogs. When expressed without their native cargo, shell proteins have been shown to self-assemble into 2D sheets, open-ended nanotubes, and closed shells of ≈40 nm diameter that are being developed as scaffolds and nanocontainers for applications in biotechnology. Here, by leveraging a strategy for affinity-based purification, it is demonstrated that a wide range of empty synthetic shells, many differing in end-cap structures, can be derived from a glycyl radical enzyme-associated microcompartment. The range of pleomorphic shells observed, which span ≈2 orders of magnitude in size from ≈25 nm to ≈1.8 µm, reveal the remarkable plasticity of BMC-based biomaterials. In addition, new capped nanotube and nanocone morphologies are observed that are consistent with a multicomponent geometric model in which architectural principles are shared among asymmetric carbon, viral protein, and BMC-based structures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

On the Counter‐intuitive Heterogeneous Electron Transfer Barrier Properties of Alkanethiolate Monolayers on Gold: Smooth versus Rough Surfaces

Abstract Alkanethiolate monolayers formed on rough gold surfaces can, somewhat surprisingly, act as stronger barriers to heterogeneous electron transfer than those on smooth gold surfaces. This paper presents a possible explanation for this observation by constructing simple geometric models of a “rough” and “smooth” gold surface to examine how microscopic roughness differences can affect the nucleation/growth of the adlayer and size/density of structural defects. Expectedly, the number of defects predicted for adlayers formed on smooth gold is lower than any of those for rough gold. The counter‐intuitive result is that the sizes of a small portion of the defects in the adlayer on the smooth surface are larger than any of those found on the rough surface. The potential implications of these results are discussed.

Chemistry↗
DOE OSTI2021

A Review: Microstructural and Phase Evolution in Alloys during Extended Plastic Deformation

Materials in service and during processing are often subjected to plastic deformation. For multi-phase metallic alloys, simple geometric models and atomistic simulations suggest that two distinctive regimes in these materials’ evolution during deformation exist. At low strains, evolutions are often dominated by the kinetic roughening of interfaces, which results from the superdiffusive transport of matter in sheared crystals. Furthermore, at high strains and temperatures where thermal diffusion is sluggish, on the other hand, shearing- induced forced atomic mixing dominates these evolutions, resulting in significantly enhanced solubility. Distinguishing these two regimes is shown to provide a convenient framework for rationalizing and analyzing recent experiments and simulations on wear of layered structures in the low strain-regime and nonequilibrium phase co-existence and self-organization in highly immiscible or reactive alloy systems in the high-strain regime.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Monte Carlo Simulations of the Water Draining Experiment of Giacint Critical Assembly

The MCNP6 computer program has been successfully extended to simulate reactor dynamics problems with moving parts of the geometries. Different from the dynamic method developed in other Monte Carlo codes, a movement scheme has been developed to account for the geometrical parts motion during the particle random walk. The MCNP6 computer program has been used to simulate two transient experiments of the Giacint critical assembly. The MCNP6 calculated total neutron flux was compared with that from the Serpent simulation. An excellent agreement was obtained between the results of the two Monte Caro computer programs. The MCNP6 calculated total neutron flux was also compared with the two measured transients. The MCNP6 results predicted a faster transient than the experimental data. The MCNP6 transient simulation was improved with an adjusted geometrical model which shifts the fuel rods slightly to match the measured reactivity worth due to the drained water. (c) 2021 Elsevier Ltd. All rights reserved.

MCNP, Moving Geometries, Monte Carlo Reactor Trans↗
DOE OSTI2021

Understanding implications of cathode architecture on energy density of solid-state batteries

Next generation solid-state batteries (SSB) will need to leverage high voltage cathodes, as well as metallic anodes to achieve the realistic performance targets necessary to replace liquid electrolyte-based batteries in cutting-edge applications including electric vehicles. However, limitations arising from mass and charge transports, kinetics and chemo-mechanical degradation at the electrode | electrolyte interface limit the performance of present day SSBs. Optimizing composite cathode architecture, which is an integral part of solid-state batteries, is vital to realize the high-energy density and high-performance goals for next-generation solid-state batteries. Additionally, cathode architecture needs to be optimized for high loadings of active material, well-percolated ion and electron transport pathways and increased resilience against electrochemical stresses. This paper provides a first report of framework for geometric modeling of composite cathode architectures and evaluates the impact of cathode architecture on cell-level energy density using hierarchical models. Packing around primary and secondary active material particles are simulated for a range of active material particle size and solid electrolyte size distributions in the composite cathode. Impact of packing architecture on processing parameters of a given cathode composition and thickness, as well as on achievable energy density is evaluated for a range of commonly used solid electrolyte and cathode materials. Overall, the proposed framework offers a facile exploratory methodology for establishing initial metrics for scalable processing of practical and competent SSBs.

25 ENERGY STORAGE↗
DOE OSTI2024

Concurrent measurement of strain and chemical reaction rates in a calcite grain pack undergoing pressure solution: Evidence for surface-reaction controlled dissolution

Pressure solution is inferred to be a significant contributor to sediment compaction and lithification, especially in carbonate sediments. For a sediment deforming primarily by pressure solution, the compaction rate should be directly related to the rate of calcite dissolution, transport along grain contacts, and calcite reprecipitation. Previous experimental work has shown that there is evidence that deformation in wet calcite grain packs is consistent with control by pressure solution, but considerable ambiguity remains regarding the rate limiting mechanism. We present the results of laboratory compaction experiments designed to directly measure calcite dissolution and precipitation rates (recrystallization rates) concurrently with strain rate to test whether measured rates are consistent with predicted rates both in absolute magnitude and time evolution. Recrystallization rates are measured using trace element chemistry (Sr/Ca, Mg/Ca) and isotopes (87Sr/86Sr) of fluids flowing slowly through a compacting grain pack as it is being triaxially compressed. Imaging techniques are used to characterize the grain contacts and strain effects in the post-experiment grain pack. Our data show that calcite recrystallization rates calculated from all three geochemical parameters are in approximate agreement and that the rates closely track strain rate. The geochemically inferred rates are close to predicted rates in absolute magnitude. Uncertainty in grain contact dimensions makes distinguishing between surface reaction control and diffusion control difficult. Measured reaction rates decrease faster than predicted from standard pressure solution creep flow laws. This inconsistency may indicate that calcite dissolution rates at grain contacts are more complex, and more time-dependent, than suggested by geometric models designed to predict grain contact stresses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Statistical characterization of experimental magnetized liner inertial fusion stagnation images using deep-learning-based fuel–background segmentation

Significant variety is observed in spherical crystal x-ray imager (SCXI) data for the stagnated fuel–liner system created in Magnetized Liner Inertial Fusion (MagLIF) experiments conducted at the Sandia National Laboratories Z-facility. As a result, image analysis tasks involving, e.g., region-of-interest selection (i.e. segmentation), background subtraction and image registration have generally required tedious manual treatment leading to increased risk of irreproducibility, lack of uncertainty quantification and smaller-scale studies using only a fraction of available data. We present a convolutional neural network (CNN)-based pipeline to automate much of the image processing workflow. This tool enabled batch preprocessing of an ensemble of N scans = 139 SCXI images across N exp = 67 different experiments for subsequent study. The pipeline begins by segmenting images into the stagnated fuel and background using a CNN trained on synthetic images generated from a geometric model of a physical three-dimensional plasma. The resulting segmentation allows for a rules-based registration. Our approach flexibly handles rarely occurring artifacts through minimal user input and avoids the need for extensive hand labelling and augmentation of our experimental dataset that would be needed to train an end-to-end pipeline. Here we also fit background pixels using low-degree polynomials, and perform a statistical assessment of the background and noise properties over the entire image database. Our results provide a guide for choices made in statistical inference models using stagnation image data and can be applied in the generation of synthetic datasets with realistic choices of noise statistics and background models used for machine learning tasks in MagLIF data analysis. We anticipate that the method may be readily extended to automate other MagLIF stagnation imaging applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Understanding Anomalous Gas-Phase Peak Shifts in Dip-and-Pull Ambient Pressure XPS Experiments

Dip-and-pull ambient pressure X-ray photoelectron spectroscopy (AP-XPS) holds promise to uncover elementary processes of (photo)electrochemistry. We show, however, that the sample for such experiments should preferably be nonporous and the potential on the surface homogeneous. We carried out dip-and-pull AP-XPS experiments on a hematite thin film sample under the photoelectrochemical oxygen evolution reaction (OER) and find unexpected O 1s core level shifts. Upon electrochemical biasing under simulated solar light illumination, the gas-phase water peak shifted more than the electrolyte peak. To uncover the origin of the unexpected larger shift of the gas-phase peak, we performed electrostatic simulations using COMSOL, to map the potential field in the relevant volume between the sample and the first aperture of the XPS spectrometer. A number of geometric models were considered. We find that when the potential on the sample surface is inhomogeneous, e.g., with ionically isolated electrolyte patches, the gas-phase peak of the spectrum can shift more than the peak due to the electrolyte film. This suggests that at the measured sample position, the local potential was not as set by the potentiostat. Despite this, we find reversible consumption and replenishment of hydroxide in the spectra, which, due to OH– being the reactant of the OER in alkaline electrolyte, makes sense chemically. We propose that this is linked to OH– diffusion across the measured sample position, driven by the potential dependent consumption and replenishment of OH– at the nearby well-connected surface regions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Oxygen-Vacancy Abundant Nanoporous Ni/NiMnO 3 /MnO 2 @NiMn Electrodes with Ultrahigh Capacitance and Energy Density for Supercapacitors

High-performance energy storage devices (HPEDs) play a critical role in the realization of clean energy and thus enable the overarching pursuit of nonpolluting, green technologies. Supercapacitors are one class of such lucrative HPEDs; however, a serious limiting factor of supercapacitor technology is its sub-par energy density. Here, this report presents hitherto unchartered pathway of physical deformation, chemical dealloying, and microstructure engineering to produce ultrahigh-capacitance, energy-dense NiMn alloy electrodes. The activated electrode delivered an ultrahigh specific-capacitance of 2700 F/cm 3 at 0.5 A/cm 3 . The symmetric device showcased an excellent energy density of 96.94 Wh/L and a remarkable cycle life of 95% retention after 10,000 cycles. Transmission electron microscopy and atom probe tomography studies revealed the evolution of a unique hierarchical microstructure comprising fine Ni/NiMnO 3 nanoligaments within MnO 2 -rich nanoflakes. Theoretical analysis using density functional theory showed semimetallic nature of the nanoscaled oxygen-vacancy-rich NiMnO 3 structure, highlighting enhanced carrier concentration and electronic conductivity of the active region. Furthermore, the geometrical model of NiMnO 3 crystals revealed relatively large voids, likely providing channels for the ion intercalation/de-intercalation. The current processing approach is highly adaptable and can be applied to a wide range of material systems for designing highly efficient electrodes for energy-storage devices.

25 ENERGY STORAGE↗
DOE OSTI2024

Ordered magnetic fields around the 3C 84 central black hole

Context. 3C 84 is a nearby radio source with a complex total intensity structure, showing linear polarisation and spectral patterns. A detailed investigation of the central engine region necessitates the use of very-long-baseline interferometry (VLBI) above the hitherto available maximum frequency of 86 GHz.Aims. Using ultrahigh resolution VLBI observations at the currently highest available frequency of 228 GHz, we aim to perform a direct detection of compact structures and understand the physical conditions in the compact region of 3C 84.Methods. We used Event Horizon Telescope (EHT) 228 GHz observations and, given the limited (u, v)-coverage, applied geometric model fitting to the data. Furthermore, we employed quasi-simultaneously observed, ancillary multi-frequency VLBI data for the source in order to carry out a comprehensive analysis of the core structure.Results. We report the detection of a highly ordered, strong magnetic field around the central, supermassive black hole of 3C 84. The brightness temperature analysis suggests that the system is in equipartition. We also determined a turnover frequency of νm = (113 ± 4) GHz, a corresponding synchrotron self-absorbed magnetic field of BSSA = (2.9 ± 1.6) G, and an equipartition magnetic field of Beq = (5.2 ± 0.6) G. Three components are resolved with the highest fractional polarisation detected for this object (mnet = (17.0 ± 3.9)%). The positions of the components are compatible with those seen in low-frequency VLBI observations since 2017–2018. We report a steeply negative slope of the spectrum at 228 GHz. We used these findings to test existing models of jet formation, propagation, and Faraday rotation in 3C 84.Conclusions. The findings of our investigation into different flow geometries and black hole spins support an advection-dominated accretion flow in a magnetically arrested state around a rapidly rotating supermassive black hole as a model of the jet-launching system in the core of 3C 84. However, systematic uncertainties due to the limited (u, v)-coverage, however, cannot be ignored. Our upcoming work using new EHT data, which offer full imaging capabilities, will shed more light on the compact region of 3C 84.Key words: techniques: high angular resolution / techniques: interferometric / galaxies: active / galaxies: individual: NGC 1275 / galaxies: jets

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Prevention of resistive wall tearing mode major disruptions with feedback

Resistive wall tearing modes (RWTMs) can cause major disruptions. A signature of RWTMs is that the rational surface is sufficiently close to the wall to interact with it. For (m,n) = (2,1) modes, a RWTM requires normalized minor radius of the rational surface ρ q2 ≥ 0.75, which can also be expressed as q 75 ≤ 2. Major disruptions can occur when the criterion is satisfied. This is confirmed in simulations and theory and in a DIII-D locked mode disruption database. The q 75 < 2 criterion is valid at high β as well as at low β. A very important feature of RWTMs is that they can be feedback stabilized. If the ρ q2 criterion is not satisfied, or if the wall is ideally conducting, then the mode does not produce a major disruption, although it can produce a minor disruption. Feedback, or rotation of the mode at the wall by complex feedback, can emulate an ideal wall, preventing major disruptions. The ρ q2 criterion depends weakly on the wall radius. A simple geometric model of its dependence on wall radius is given.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Characterization of the inner edge of the neutron star crust

The poorly known crustal equation of state plays a critical role in many observational phenomena associated with a neutron star. Here using semiclassical Monte Carlo simulations, we explore the possible configurations of the inner edge of the neutron star crust for a variety of baryon densities and proton fractions. Applying the Kirkwood-Buff theory to these two-component systems, we observe how the isothermal compressibility reaches a maximum when isolated nonsymmetric (or quasispherical) clusters are formed in an extremely dilute neutron gas. To determine the neutron fraction, we suggest a geometrical model based on the behavior of the proton-neutron pair correlation function. Accordingly, the equation of state of the inner crust is calculated, illustrating that the nuclear energy in β equilibrium follows a power-law behavior with baryon density. As a possible astrophysical outcome of this study, our results could help refine the mass-radius relation. Finally, our results pave the way towards further investigations of the impact of the proton-neutron pair correlation function on transport properties within the neutron star crust.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Generalized symmetries, gravity, and the swampland

Generalized global symmetries are a common feature of many quantum field theories decoupled from gravity. By contrast, in quantum gravity/the Swampland program, it is widely expected that all global symmetries are either gauged or broken, and this breaking is in turn related to the expected completeness of the spectrum of charged states in quantum gravity. We investigate the fate of such symmetries in the context of 7D and 5D vacua realized by compact Calabi-Yau spaces with localized singularities in M theory. We explicitly show how gravitational backgrounds support additional dynamical degrees of freedom which trivialize (i.e., “break”) the higher symmetries of the local geometric models. Local compatibility conditions across these different sectors lead to gluing conditions for gauging higher-form and (in the 5D case) higher-group symmetries. This also leads to a preferred global structure of the gauge group and higher-form gauge symmetries. In cases based on a genus-one fibered Calabi-Yau space, we also get an F-theory model in one higher dimension with corresponding constraints on the global form of the gauge group. Published by the American Physical Society 2024

Astronomy & Astrophysics↗