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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 91 records · Page 5

A Code-Agnostic Driver Application for Coupled Neutronics and Thermal-Hydraulic Simulations

While the literature has numerous examples of Monte Carlo and computational fluid dynamics (CFD) coupling, most are hard-wired codes intended primarily for research rather than as standalone, general-purpose applications. In this work, we describe an open source application, ENRICO, that enables coupled neutronic and thermal-hydraulic simulations between multiple codes that can be chosen at runtime (as opposed to a coupling between two specific codes). The application has been designed such that the control flow logic, domain mapping, nonlinear fixed-point iteration, solution transfers, and convergence checks are all agnostic to the underlying physics solvers used. Special emphasis has also been placed on enabling efficient execution on distributed-memory computing environments. The transfer of solution fields between solvers is performed in memory rather than through filesystem I/O. Additionally, solvers can be configured to run on overlapping or disjoint sets of processes. To date, coupling with the OpenMC and Shift Monte Carlo codes, the Nek5000 CFD code, and a simplified heat diffusion and subchannel solver has been implemented in ENRICO. We present results for coupled simulations of a single light-water reactor fuel assembly based on the NuScale reactor using various combinations of the physics solvers. For this problem, the coupled simulations are shown to converge in about four Picard iterations. A comparison of the heat source and temperature distributions computed by ENRICO using OpenMC coupled with Nek5000 and Shift coupled with Nek5000 illustrates remarkable agreement between the codes.

42 ENGINEERING↗

Development of a neural network model for peeling–ballooning stability analysis in the KSTAR tokamak pedestals

The neural network model, MISHKA-NN is developed to mitigate the computational burden associated with the linear ideal magnetohydrodynamic (MHD) stability analysis of the pedestal based on the peeling–ballooning (P–B) model. By utilizing both 1D plasma profiles (current density, pressure gradient, and safety factor) and 0D parameters (plasma geometry, total current, and toroidal mode number), the model predicts linear growth rate of edge-localized ideal MHD instability in a given equilibrium state. By enabling the prediction of each instability within a second, the model reduces the time required for plotting a pedestal P–B stability diagram (j - α diagram) from approximately 100 CPU hours to a few CPU minutes. Notably, even with the utilization of parametric pressure and current profiles and plasma boundary shapes for the training dataset, the model shows a satisfactory level of performance in benchmarking the j - α diagram for the reconstructed equilibrium from a KSTAR tokamak experiment. We anticipate the model to serve as a versatile alternative to 2D linear MHD stability codes, alleviating numerical costs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Quantal diffusion description of isotope production via the multinucleon transfer mechanism in 48 Ca+ 238 U collisions

As an extension of previous work, we calculate the production cross section of heavy neutron-rich isotopes by employing the quantal diffusion description to 48 Ca+ 238 U collisions. The quantal diffusion is deduced from stochastic mean-field approach, and transport properties are determined in terms of time-dependent single-particle wave functions of the time-dependent Hartree-Fock theory. As a result, the approach allows for prediction of production cross sections without any adjustable parameters. Furthermore, the secondary cross sections by particle emission are calculated with the help of the statistical gemini++ code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Simulating coupled surface–subsurface flows with ParFlow v3.5.0: capabilities, applications, and ongoing development of an open-source, massively parallel, integrated hydrologic model

Surface flow and subsurface flow constitute a naturally linked hydrologic continuum that has not traditionally been simulated in an integrated fashion. Recognizing the interactions between these systems has encouraged the development of integrated hydrologic models (IHMs) capable of treating surface and subsurface systems as a single integrated resource. IHMs are dynamically evolving with improvements in technology, and the extent of their current capabilities are often only known to the developers and not general users. This article provides an overview of the core functionality, capability, applications, and ongoing development of one open-source IHM, ParFlow. ParFlow is a parallel, integrated, hydrologic model that simulates surface and subsurface flows. ParFlow solves the Richards equation for three-dimensional variably saturated groundwater flow and the two-dimensional kinematic wave approximation of the shallow water equations for overland flow. The model employs a conservative centered finite-difference scheme and a conservative finite-volume method for subsurface flow and transport, respectively. ParFlow uses multigrid-preconditioned Krylov and Newton–Krylov methods to solve the linear and nonlinear systems within each time step of the flow simulations. The code has demonstrated very efficient parallel solution capabilities. ParFlow has been coupled to geochemical reaction, land surface (e.g., the Common Land Model), and atmospheric models to study the interactions among the subsurface, land surface, and atmosphere systems across different spatial scales. This overview focuses on the current capabilities of the code, the core simulation engine, and the primary couplings of the subsurface model to other codes, taking a high-level perspective.

58 GEOSCIENCES↗

H- and Dissociation in Ultra-hot Jupiters: A Retrieval Case Study of WASP-18b

Atmospheres of a number of ultra-hot Jupiters (UHJs) with temperatures ≳2000 K have been observed recently. Many of these planets show largely featureless thermal spectra in the near-infrared observed with the HST WFC3 spectrograph (1.1–1.7 μm) even though this spectral range contains strong H{sub 2}O opacity. Recent works have proposed the possibility of H- opacity masking the H{sub 2}O feature and/or thermal dissociation of H{sub 2}O causing its apparent depletion at the high temperatures of UHJs. In this work, we test these hypotheses using observations of the exoplanet WASP-18b as a case study. We report detailed atmospheric retrievals of the planet using the HyDRA retrieval code, extended to include the effects of H- opacity and thermal dissociation. We report constraints on the H{sub 2}O, CO, and H- abundances as well as the pressure–temperature profile of the dayside atmosphere for retrievals with and without H-/dissociation for each data set. We find that the H{sub 2}O and H- abundances are relatively unconstrained given the featureless WFC3 spectra. We do not conclusively detect H- in the planet, contrary to previous studies that used equilibrium models to infer its presence. The constraint on the CO abundance depends on the combination of WFC3 and Spitzer data, ranging from solar to super-solar CO values. We additionally see signs of a thermal inversion from two of the data sets. Our study demonstrates the potential of atmospheric retrievals of UHJs, including the effects of H- and thermal dissociation of molecules.

79 ASTRONOMY AND ASTROPHYSICS↗

Multicode benchmark on simulated Ti K-edge x-ray absorption spectra of Ti-O compounds

X-ray absorption spectroscopy (XAS) is an element-specific materials characterization technique that is sensitive to structural and electronic properties. First-principles simulated XAS has been widely used as a powerful tool to interpret experimental spectra and draw physical insights. Recently, there has also been growing interest in building computational XAS databases to enable data analytics and machine learning applications. However, there are non-trivial differences among commonly used XAS simulation codes, both in underlying theoretical formalism and in technical implementation. Reliable and reproducible computational XAS databases require systematic benchmark studies. In this work, we benchmarked Ti K-edge XAS simulations of ten representative Ti-O binary compounds, which we refer to as the Ti-O-10 dataset, using three state-of-the-art codes: XSPECTRA, OCEAN and exciting. We systematically studied the convergence behavior with respect to the input parameters and developed a workflow to automate and standardize the calculations to ensure converged spectra. Our benchmark comparison considers a 35 eV spectral range starting from the K-edge onset, representative of widely used near-edge spectra. Quantitative comparison over this range is based on Spearman’s rank correlation score (r sp ). Our results show: (1) the two Bethe-Salpeter equation (BSE) codes (OCEAN and exciting) have excellent agreement with an average $r$ $sp$ of 0.998; (2) good agreement is obtained between the core-hole potential code (XSPECTRA) and BSE codes (OCEAN and exciting) with an average $r$ $sp$ of 0.990, and this smaller $r$ $sp$ reflects the noticeable differences in the main edge spectral shape that can be primarily attributed to the difference in the strength of the screened core-hole potential; (3) simulations from both methods overall reproduce well the main experimental spectral features of rutile and anatase, and the different treatments of the screened core-hole potential have visible impact on pre-edge intensities and the peak ratio of the main edge; (4) there exist moderate differences in the relative edge alignment of the three codes with a standard deviation of about 0.2 eV, which arise from multiple contributions including the frozen core approximation, final state effects, and different approximations used for the self-energy correction. In conclusion, our benchmark study provides important standards for first-principles XAS simulations with broad impact in data-driven XAS analysis.

36 MATERIALS SCIENCE↗

The advanced evolution of massive stars

The nuclear rates for reactions involving 12 C and 16 O are key to computing the energy release and nucleosynthesis evolution of massive stars during their advanced burning phases. Ultimately, these burning rates shape the stellar structure and evolution and influence the nature of the compact objects produced at the end of the stellar life. We explore the implications of new nuclear reaction rates from both experimental and theoretical studies for 12 C(α, γ) 16 ​O, 12 C+ 12​ C, 12 C+ 16 ​O, and 16 O+ 16 ​O reactions for massive stars. Our goal is to investigate how the chemical structure and nucleosynthesis evolve from the He-exhaustion stage to the O-burning phase and how these processes influence the ultimate stellar fate. We computed rotating and non-rotating models for stars of different masses at solar metallicity. We used the stellar evolution code GENEC, which includes a large network of nuclear reactions and isotopes involved in advanced phases, as well as updated rates for 12 C(α,γ) 16 O. For the three fusion reactions involving 12 C and 16 O, we considered new rates following a data-driven fusion suppression scenario (hereafter HIN(RES)) and new theoretical rates obtained with time-dependent Hartree-Fock (TDHF) calculations. The updated 12 C(α, γ) 16 ​O rates mainly impact the chemical structure evolution changing the 12 C/ 16 O ratio at He-exhaustion and have little effect on the CO core mass. This variation in the 12 C/ 16 O ratio is in some cases critical for predicting the final fate of the model, which is very sensitive to 12 C abundance, and in particular the 20 M ⊙ remnant may change from a black hole to a neutron star. The He-burning (C-burning) lifetime is also decreased (increased) by about −2% (+15%). The combined new rates for 12 C+ 12 ​C and 16 O+ 16 ​O fusion reactions according to the HIN(RES) model lead to shorter C- and O-burning lifetimes by ≈ − 10%, and −50%, respectively, and shift the ignition conditions to higher temperatures and densities. In contrast, the theoretical TDHF rates primarily affect C-burning, increasing its duration by about 30% and lowering the ignition temperature. These changes modify the chemical structure of the core, the size and duration of C-burning shells, and hence their compactness. They also impact the central and shell nucleosynthesis (by ±1 dex and by factors of ±2–10, respectively), while 12 C+ 16 ​O reaction rates variations remain the least important.

abundances↗

Assessment of BISON capabilities for component-level prediction of tritium transport in fusion and fission applications

Here we assessed the hydrogen migration and redistribution model implemented in the BISON fuel performance code for component-level tritium transport applications in fusion and fission example scenarios. We developed BISON models of an ITER heat exchanger, light water reactor fuel cladding, and a fluoride salt cooled high temperature reactor heat exchanger. Reasonable agreement between reported values in reference studies and BISON predictions demonstrated the ability of the BISON models to predict tritium transport behavior through steel materials. Next, sensitivity and uncertainty analysis was used to understand key parameter sensitivities within the BISON model for evaluation of tritium migration and redistribution. . The sensitivity analysis showed that the diffusivity activation energy was the most important parameter and that the heat of transport was the least important parameter for tritium migration in steels. Overall, the capabilities of the BISON code for component level modeling of tritium transport are promising.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

TorbeamNN: machine learning-based steering of ECH mirrors on KSTAR

We have developed TorbeamNN: a machine learning surrogate model for the TORBEAM ray tracing code to predict electron cyclotron heating (ECH) and current drive locations in tokamak plasmas. TorbeamNN provides more than a 100 times speed-up compared to the highly optimized and simplified real-time implementation of TORBEAM without any reduction in accuracy compared to the offline, full fidelity TORBEAM code. The model was trained using KSTAR ECH mirror geometries and works for both O-mode and X-mode absorption. The TorbeamNN predictions have been validated both offline and real-time in experiment. TorbeamNN has been utilized to track an ECH absorption vertical position target in dynamic KSTAR plasmas as well as under varying toroidal mirror angles and with a minimal average tracking error of 0.5 cm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

ABACUSSUMMIT : a massive set of high-accuracy, high-resolution N -body simulations

We present the public data release of the AbacusSummit cosmological N-body simulation suite, produced with the Abacus N-body code on the Summit supercomputer of the Oak Ridge Leadership Computing Facility. Abacus achieves $\mathcal {O}(10^{-5})$ median fractional force error at superlative speeds, calculating 70M particle updates per second per node at early times, and 45M particle updates per second per node at late times. The simulation suite totals roughly 60 trillion particles, the core of which is a set of 139 simulations with particle mass $2\times 10^{9}\, h^{-1}\, \mathrm{M}_\odot$ in box size $2\, h^{-1}\, \mathrm{Gpc}$. The suite spans 97 cosmological models, including Planck 2018, previous flagship simulation cosmologies, and a linear derivative and cosmic emulator grid. A subsuite of 1883 boxes of size $500\, h^{-1}\, \mathrm{Mpc}$ is available for covariance estimation. AbacusSummit data products span 33 epochs from z = 8 to 0.1 and include light cones, full particle snapshots, halo catalogues, and particle subsets sampled consistently across redshift. AbacusSummit is the largest high-accuracy cosmological N-body data set produced to date.

79 ASTRONOMY AND ASTROPHYSICS↗

Braiding for the win: Harnessing braiding statistics in topological states to play quantum games

Nonlocal quantum games provide proof of principle that quantum resources can confer an advantage at certain tasks. They also provide a compelling way to explore the computational utility of phases of matter on quantum hardware. In a recent paper [O. Hart et al., Phys. Rev. Lett. 134, 130602 (2025)], we demonstrated that a toric code resource state conferred advantage at a certain nonlocal game, which remained robust to small deformations of the resource state. In this paper we demonstrate that this robust advantage is a generic property of resource states drawn from topological or fracton ordered phases of quantum matter. To this end, we illustrate how several other states from paradigmatic topological and fracton ordered phases can function as resources for suitably defined nonlocal games, notably the three-dimensional toric-code phase, the X-cube fracton phase, and the double-semion phase. The key in every case is to design a nonlocal game that harnesses the characteristic braiding processes of a quantum phase as a source of contextuality. We unify the strategies that take advantage of mutual statistics by relating the operators to be measured to order and disorder parameters of an underlying generalized symmetry-breaking phase transition. Additionally, by connecting the win probability to twist products, we show that success at the game serves as a many-body entanglement witness. Namely, if the players implement a perfect quantum strategy on large length scales, the quantum state they share cannot be connected to a trivial product state via a constant-depth local unitary circuit. Lastly, we massively generalize the family of games that admit perfect strategies when codewords of homological quantum error-correcting codes are used as resources.

Fractons↗

PMatch v.1.0

SAND2021-14236 O PMatch is a function matching plugin for Ghidra. PMatch uses hashing and p-code to create function databases and complete function matching on other binary files. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Wright, Christopher↗

MFIX DEM Enhancement for Industry-Relevant Flows (Final Report)

The overall goal of this two-phase project is to implement performance improvements of the Multiphase Flow with Interphase Exchanges (MFIX) Discrete Element Model (DEM) code that enable a transformative shift for industrial use. Prior to this effort, the largest simulations performed using MFIX are O(10 7 ) particles. This falls short of the O(10 9 ) particle simulations that must be completed on a timescale of days or weeks (vs. months or years) to enable simulations with physically-relevant domain sizes to be incorporated into industrial design cycles within five years. This was accomplished by tailoring best-in-class practices to bear on the unique challenges posed by the MFIX-DEM algorithm and code base. Scientific simulations (e.g., in cosmology, turbulent combustion) routinely use massively parallel computing to update far more particles in short wall clock times. Results from Phase 1 (1.5 years in duration) indicated significant gains in speed were possible for a wide range of benchmark cases. Moreover, a survey sent to >35 companies indicates that the timing is ideal for such an enhanced tool, with >80% of the respondents indicating that DEM is already value-added or will be within the next 5 years, and >70% of the respondents indicating that improved speed is the top computational priority. In Phase 2 (3.5 years in duration), the two major barriers that hinder industry from effectively using multiphase Computational Fluid Dynamics (CFD) to cut costs and improve performance, namely computational overhead and confidence in predictions, continued to be addressed. Regarding the former, the results from Phase 1 to guide the effort, with enhancements focused on an improved time-stepping algorithm and particle sorting. Four target problems of 1 billion particles each and increasing complexity were identified: homogeneous cooling, tumbler with continuous particle size distribution, discharge from a rectangular hopper and a cylindrical riser. Each of these were successfully simulated for relevant time scales (on order of seconds) using less than 24 hours of wall clock time. These represent the first 1-billion particle DEM simulations performed with MFIX, namely using the MFIX-Exa code. This code is currently under development at NETL in collaboration with Lawrence Berkeley National Laboratory. Regarding the second barrier on predictive uncertainty, experiments from Phase 1 (interacting nozzles - hydrodynamics only) and Phase 2 (very small-scale segregation experiments) were used to demonstrate the ability of two simplified approaches to uncertainty quantification (UQ). By limiting the number of particles, UQ based on the simplified treatment was compared to standard UQ, which was shown to have much higher computational demands. Experiments were also performed on a pilot-scale stripper unit to provide validation data for future CFD-DEM simulations and UQ.

20 FOSSIL-FUELED POWER PLANTS↗

Fission gas diffusion and release for Cr 2 O 3 -doped UO 2 : From the atomic to the engineering scale

Here, the anticipated benefits of large grains in Cr 2 O 3 -doped UO 2 pellets include improved mechanical and fission gas retention properties. To support the assessment of fission gas release (FGR) from doped pellets, the impact of doping on fission gas diffusivity for in-reactor conditions must be understood. In this work, we tackle this issue by informing the fission gas model within the BISON fuel performance code using material models developed at the atomic scale. The investigation of intra-granular fission gas diffusivity in Cr 2 O 3 -doped UO 2 is carried out by adapting a cluster dynamics model that, accounting for UO 2 thermochemistry, is capable of describing Xe diffusion under irradiation in undoped UO 2 as the starting point. Using a thermodynamic analysis, it is shown that in stoichiometric UO 2 with additions of Cr 2 O 3 the oxygen potential is defined by the Cr-Cr 2 O 3 two-phase equilibrium. Using the cluster dynamics model, the predicted Xe diffusivity in doped UO 2 was significantly increased in both the intrinsic and irradiation-enhanced regimes compared to undoped UO 2 as a result of higher concentrations of uranium and oxygen vacancies, respectively. This is a consequence of the more oxidizing conditions at high temperature, and more reducing conditions at low temperature, as a result of doping. Arrhenius functions have been fitted to the cluster dynamics results to enable implementation of the new diffusivities in the BISON fission gas behavior model. BISON simulations were carried out, showing the competing effects of the enlarged grains and the new fission gas diffusivity model, which act to suppress and enhance fission gas release, respectively. The new physics-informed model was validated against in-reactor experimental measurements under normal operation. Additionally, benchmarking was carried out for power ramp conditions. The predicted fission gas release agreed well with the experimental data, showing noticeable improvements over the standard UO 2 model.

36 MATERIALS SCIENCE↗

Efficient Space–Time Reduced Order Model for Linear Dynamical Systems in Python Using Less than 120 Lines of Code

A classical reduced order model (ROM) for dynamical problems typically involves only the spatial reduction of a given problem. Recently, a novel space–time ROM for linear dynamical problems has been developed [Choi et al., Space–tume reduced order model for large-scale linear dynamical systems with application to Boltzmann transport problems, Journal of Computational Physics, 2020], which further reduces the problem size by introducing a temporal reduction in addition to a spatial reduction without much loss in accuracy. The authors show an order of a thousand speed-up with a relative error of less than 10−5 for a large-scale Boltzmann transport problem. In this work, we present for the first time the derivation of the space–time least-squares Petrov–Galerkin (LSPG) projection for linear dynamical systems and its corresponding block structures. Utilizing these block structures, we demonstrate the ease of construction of the space–time ROM method with two model problems: 2D diffusion and 2D convection diffusion, with and without a linear source term. For each problem, we demonstrate the entire process of generating the full order model (FOM) data, constructing the space–time ROM, and predicting the reduced-order solutions, all in less than 120 lines of Python code. We compare our LSPG method with the traditional Galerkin method and show that the space–time ROMs can achieve O(10−3) to O(10−4) relative errors for these problems. Depending on parameter–separability, online speed-ups may or may not be achieved. For the FOMs with parameter–separability, the space–time ROMs can achieve O(10) online speed-ups. Finally, we present an error analysis for the space–time LSPG projection and derive an error bound, which shows an improvement compared to traditional spatial Galerkin ROM methods.

97 MATHEMATICS AND COMPUTING↗

Extended Physics-Informed Neural Networks (XPINNs): A Generalized Space-Time Domain Decomposition Based Deep Learning Framework for Nonlinear Partial Differential Equations

Here we propose a generalized space-time domain decomposition approach for the physics-informed neural networks (PINNs) to solve nonlinear partial differential equations (PDEs) on arbitrary complex-geometry domains. The proposed framework, named eXtended PINNs ( X P I N N s ), further pushes the boundaries of both PINNs as well as conservative PINNs (cPINNs), which is a recently proposed domain decomposition approach in the PINN framework tailored to conservation laws. Compared to PINN, the XPINN method has large representation and parallelization capacity due to the inherent property of deployment of multiple neural networks in the smaller subdomains. Unlike cPINN, XPINN can be extended to any type of PDEs. Moreover, the domain can be decomposed in any arbitrary way (in space and time), which is not possible in cPINN. Thus, XPINN offers both space and time parallelization, thereby reducing the training cost more effectively. In each subdomain, a separate neural network is employed with optimally selected hyperparameters, e.g., depth/width of the network, number and location of residual points, activation function, optimization method, etc. A deep network can be employed in a subdomain with complex solution, whereas a shallow neural network can be used in a subdomain with relatively simple and smooth solutions. We demonstrate the versatility of XPINN by solving both forward and inverse PDE problems, ranging from one-dimensional to three-dimensional problems, from time-dependent to time-independent problems, and from continuous to discontinuous problems, which clearly shows that the XPINN method is promising in many practical problems. The proposed XPINN method is the generalization of PINN and cPINN methods, both in terms of applicability as well as domain decomposition approach, which efficiently lends itself to parallelized computation. The XPINN code is available on h t t p s : / / g i t h u b . c o m / A m e y a J a g t a p / X P I N N s .

97 MATHEMATICS AND COMPUTING↗

Palo Verde Water Cycle Model

SAND2022-12901 O The Palo Verde Water Cycle Model (PVWCM) is a dynamic multi-physics and economics code that allows managers and engineers to assess the economic benefit of potential water-saving technologies and water sources before money is invested in them. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Middleton, Bobby↗

An Architectural Survey of the Pluto Test Bunker Facility, Nevada National Security Site, Nye County, Nevada

The U.S. Department of Energy (DOE), in conjunction with the National Nuclear Security Administration Nevada Field Office (NNSA/NFO), proposes to reactivate Building 26-2205 as part of a project to detect foundry-type operations with remote sensing. The project is known as the Signals Exploration Testbed, or SET for short. Building 26-2205 (State Historic Preservation Office [SHPO] Resource No. B11558) is the former Compressor Building for the Pluto Program in Area 26 of the Nevada National Security Site (NNSS). Proposed actions at Building 26-2205 include removal of exterior building and site features, such as fencing, concrete pads, a large steel tank, and visible utilities, as well as interior changes to the building’s floor plan. These activities constitute an undertaking subject to review under Section 106 of the National Historic Preservation Act (NHPA) (54 United States Code [USC] § 306101) and its implementing regulations, 36 Code of Federal Regulations (CFR) Part 800.

54 ENVIRONMENTAL SCIENCES↗