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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

SCALE Input and Result Files Supporting SCALE Inventory and Reactivity Analysis of the gFHR

This dataset contains input and result files of computational simulations with the SCALE code system. The simulations cover radionuclide inventory and reactivity analyses of a fluoride salt-cooled high temperature pebble-bed reactor (PB-FHR), specifically the generic FHR benchmark. Users wanting to reproduce results from this dataset are required to obtain a license to the SCALE code system for which details on the distribution can be found here: https://www.ornl.gov/scale/releases

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

SCALE Input and Result Files Supporting SCALE Inventory and Reactivity Analysis as Part of the Hermes 2021 PSAR Review

This dataset contains input and result files of computational simulations with the SCALE code system. The simulations cover radionuclide inventory and reactivity analyses of a fluoride salt-cooled high temperature pebble-bed reactor (PB-FHR), specifically the Hermes low-power PB-FHR demonstration reactor. Users wanting to reproduce results from this dataset are required to obtain a license to the SCALE code system for which details on the distribution can be found here: https://www.ornl.gov/scale/releases

equilibrium core↗
DOE OSTI2025

Orbit-averaging and deposition accuracy for runaway electron beams in hybrid kinetic-MHD simulations of the runaway plateau

We develop a new procedure that combines the kinetic orbit runaway electron code (KORC) and the NIMROD extended-magnetohydrodynamic code to simulate runaway electrons (REs) in the post-disruption plateau. KORC integrates guiding-center orbits, with a barycentric-based binary search strategy providing initial guesses for the Newton–Raphson logical-to-physical coordinate inversion, ensuring reliable particle-to-mesh mapping in NIMROD, whose fields remain static for the present study. Samples are drawn in accord with experimental parallel current profiles of RE beams during the plateau phase. Deposition in NIMROD is verified through comparison with a Python-based finite-element code that ensures periodicity in the poloidal direction and continuity at the magnetic axis. Accurate representation of near-axis fields requires finer mesh resolution to prevent under- and overshoots in current density from orbit inaccuracies. Yet, at a fixed particle count, increasing mesh resolution amplifies statistical noise in the deposited fields. An orbit-averaging method accumulates partial current deposits over multiple kinetic steps and reduces the statistical noise with little added computational cost. By coupling kinetic routines from KORC directly into the NIMROD codebase, these developments lay essential groundwork for future self-consistent KORC–NIMROD coupling.

Algorithms and data structure↗
DOE OSTI2026

Equipartition and the Temperature of Maximum Density of TIP4P/2005 Water

Here, we simulate TIP4P/2005 water in the temperature range of 257 to 318 K with time-steps δ = 0.25, 0.50, 1.00, 2.00, and 4.00 fs. The density–temperature behavior obtained using 0.25 or 0.50 fs is in excellent agreement with each other but differs from those obtained using time steps that have been shown earlier to lead to a breakdown of equipartition. For δt = 0.25 or 0.50 fs, the temperature of maximum density (TMD) is 277.15 K and the density value is in close agreement with experiments. For δt = 1.00 fs, the TMD is 277.15 K, but the density value is shifted higher. For the other time steps considered here, the TMD is shifted to progressively lower values for longer time steps, a trend that holds for different thermostat/barostat combinations. Enhancing the water–water dispersion interaction, as has been recommended for simulating disordered proteins in TIP4P/2005, degrades the description of the liquid–vapor phase envelope. We present a simple physically transparent explanation that highlights the separation of the time scales between translational and rotational motion. We also develop a metric, χ, that we term the equipartition anomaly, to detect equipartition violations in simulations that include molecules that are treated as rigid objects. Calculating χ is shown to be straightforward and sensitive to equipartition violations. A key takeaway from this study is that using sufficiently short time steps (≤0.5 fs) to preserve equipartition is essential for obtaining meaningful liquid water properties and for producing reliable simulation data, as correct ensemble sampling is fundamental to ensure reproducibility across codes and simulation algorithms.

Asthagiri, Dilipkumar N. [Oak Ridge National Labor↗
DOE OSTI2024

CG-Kit: Code Generation Toolkit for performant and maintainable variants of source code applied to Flash-X hydrodynamics simulations

CG-Kit is a new Code Generation tool-Kit that we have developed as a part of the solution for portability and maintainability for multiphysics computing applications. The development of CG-Kit is rooted in the urgent need created by the shifting landscape of high-performance computing platforms and the algorithmic complexities of a particular large-scale multiphysics application: Flash-X. To efficiently use computing resources on a heterogeneous node, an application must have a map of computation to resources and a mechanism to move the data and computation to the resources according to the map. Most existing performance portability solutions are focussed on abstracting the expression of computations so that a unified source code can be specialized to run on different resources. However, such an approach is insufficient for a code like Flash-X, which has a multitude of code components that can be assembled in various permutations and combinations to form different instances of applications. Similar challenges apply to any code that has composability, where a single specified way of apportioning work among devices may not be optimal. Additionally, use cases arise where the optimal control flow of computation may differ for different devices while the underlying numerics remain identical. This combination leads to unique challenges including handling an existing large code base in Fortran and/or C/C++, subdivision of code into a great variety of units supporting a wide range of physics and numerical methods, different parallelization techniques for distributed and shared memory systems and accelerator devices, and heterogeneity of computing platforms requiring coexisting variants of parallel algorithms. All of these challenges demand that scientific software developers apply existing knowledge about domain applications, algorithms, and computing platforms to determine custom abstractions and granularity for code generation. There is a critical lack of tools to tackle those problems. CG-Kit is designed to fill this gap by providing a user with the ability to express their desired control flow and computation-to-resource map in the form a pseudocode-like recipe. It consists of standalone tools that can be combined into highly specific and, we argue, highly effective portability and maintainability toolchains. Here we present the design of our new tools: parametrized source trees, control flow graphs, and recipes. The tools are implemented in Python. They are agnostic to the programming language of the source code targeted for code generation. In conclusion, we demonstrate the capabilities of the toolkit with two examples, first, multithreaded variants of the basic AXPY operation, and second, variants of parallel algorithms within a hydrodynamics solver, called Spark, from Flash-X that operates on block-structured adaptive meshes.

Algorithmic portability↗
DOE OSTI2025

Dataset for manuscript "Equipartition and the temperature of maximum density of TIP4P/2005 water"

We simulate TIP4P/2005 water in the temperature range of 257 K to 318 K with time-steps 0.25, 0.50, 1.00, 2.00, and 4.00 fs. The density-temperature behavior obtained using 0.25 or 0.50 fs are in excellent agreement with each other but differ from those obtained using time-steps that have been shown earlier to lead to a breakdown of equipartition. The temperature of maximum density (TMD) is 277.15 K with time-step 0.25 or 0.50 fs, but is shifted to progressively lower values for longer time-steps, a trend that holds for different thermostat/barostat combinations. Enhancing the water-water dispersion interaction, as has been recommended for simulating disordered proteins in TIP4P/2005, degrades the description of the liquid-vapor phase envelope. We present a simple physically transparent reasoning to highlight the separation of the time-scales between translational and rotational motion. We also develop a metric, Chi, that we term the equipartition anomaly, to detect equipartition violations in simulations that include molecules that are treated as rigid objects. Calculating Chi is shown to be straightforward and sensitive to equipartition violations. A key takeaway from this study is that using sufficiently short time-steps (less than or equal to 0.5 fs) to preserve equipartition is essential for obtaining meaningful liquid water properties and for producing reliable simulation data, as correct-ensemble sampling is fundamental to ensure reproducibility across codes and simulation alogrithms. The included dataset provides the raw data used in the preparation of the graphs noted in the manuscript.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Simulation of an inductively coupled plasma with a two-dimensional Darwin particle-in-cell code

A two-dimensional particle-in-cell code for the simulation of low-frequency electromagnetic processes in laboratory plasmas has been developed. The code uses the Darwin method omitting the electromagnetic wave propagation. The Darwin method separates the electric field into solenoidal and irrotational parts. The solenoidal electric field is calculated with a new algorithm based on the equation for the electric field vorticity. The system of linear equations in the new algorithm is readily solved using a standard iterative method. The irrotational electric field is the electrostatic field calculated with the direct implicit algorithm. The code is verified by reproducing the two-stream instability, electron electromagnetic waves, and shear Alfvén waves. The code is applied to simulate an inductively coupled plasma with the driving current flowing around the plasma region. In this simulation, a ring of dense plasma forms at the initial stage but then the density becomes maximal in the center and decays monotonically toward the walls. The skin effect is in the transitional mode between local and non-local, and the electron velocity distribution function is non-Maxwellian.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

LANL T1 t25_mlgpu

The CPU allocation was primarily used for nucleosyn thesis calculations using LANL’s PRISM code, radiative transfer simulations using LANL’s SuperNu code, and parameter inference of the radiative transfer simulations. Below, I document all relevant publications where Inti tutional Computing (IC) resources were used in relation to this allocation and their scientific impacts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Cluster-dynamics-based parameterization for sulfuric acid–dimethylamine nucleation: comparison and selection through box and three-dimensional modeling

Clustering of gaseous sulfuric acid (SA) enhanced by dimethylamine (DMA) is a major mechanism for new particle formation (NPF) in polluted atmospheres. However, uncertainty remains regarding the SA–DMA nucleation parameterization that reasonably represents cluster dynamics and is applicable across various atmospheric conditions. This uncertainty hinders accurate three-dimensional (3-D) modeling of NPF and the subsequent assessment of its environmental and climatic impacts. Here we extensively compare different cluster-dynamics-based parameterizations for SA–DMA nucleation and identify the most reliable one through a combination of box model simulations, 3-D modeling, and in situ observations. Results show that the parameterization derived from Atmospheric Cluster Dynamic Code (ACDC) simulations, incorporating the latest theoretical insights (DLPNO-CCSD(T)/aug-cc-pVTZ//ωB97X-D/6-311++G(3df,3pd) level of theory) and adequate representation of cluster dynamics, exhibits dependable performance in 3-D NPF simulation for both winter and summer conditions in Beijing and shows promise for application in diverse atmospheric conditions. Another ACDC-derived parameterization, replacing the level of theory with RI-CC2/aug-cc-pV(T+d)Z//M06-2X/6–311++G(3df,3pd), also performs well in NPF modeling at relatively low temperatures around 280 K but exhibits limitations at higher temperatures due to inappropriate representation of SA–DMA cluster thermodynamics. Additionally, a previously reported parameterization incorporating simplifications is applicable for simulating NPF in polluted atmospheres but tends to overestimate particle formation rates under conditions of elevated temperature (>∼300 K) and low-condensation sink (<∼3×10 -3 s −1 ). Our findings highlight the applicability of the new ACDC-derived parameterization, which couples the latest SA–DMA nucleation theory and holistic cluster dynamics, in 3-D NPF modeling. The ACDC-derived parameterization framework provides a valuable reference for developing parameterizations for other nucleation systems.

Shen, Jiewen↗
DOE OSTI2025

Multi-GPU porting of a phase-change cascaded lattice Boltzmann method for three-dimensional pool boiling simulations

The Lattice Boltzmann method (LBM) has proven effective in simulating phase-change phenomena, such as melting, solidification, evaporation, and boiling. In this work, we develop a highly parallelized multi-GPU implementation of LBM for three-dimensional pool boiling simulations. The code is based on the OpenACC programming model, which enables the code to be deployed efficiently on multi-core CPUs, GPUs, and potentially other accelerators, without the need for architecture-specific rewrites. To support large-scale simulations, the domain is decomposed and distributed across multiple compute nodes using MPI. We demonstrate that the code exhibits excellent scaling properties, with ideal strong-scaling running with up to 256 GPUs on the MareNostrum5 cluster.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

A code-to-code benchmark for magneto-convection in a horizontal duct

Liquid metals and magnetic fields are used in many technical applications such as metallurgy, crystal growth and nuclear fusion reactors. When an electrically conducting fluid moves in a magnetic environment, electric currents and electromagnetic forces are generated that affect velocity and pressure losses in the flow. These magnetohydrodynamic (MHD) interactions have to be investigated to optimize the engineering processes. The characteristics of MHD flows depend on the geometrical configuration, the strength of the applied magnetic field, the electrical properties of fluid and structural materials and the thermal conditions. In the so-called blankets for fusion reactors, where liquid metals are used to breed the plasma fuel component tritium and to extract the generated heat, magneto-convective flows play a crucial role in determining heat and mass transfer. Therefore, the availability of numerical codes to simulate this type of flow is mandatory and their validation is a necessary step to guarantee the reliability of the results. For that reason, a benchmark problem has been defined to simulate liquid metal flows in a horizontal rectangular duct heated from below and exposed to a non-uniform magnetic field. Results obtained by five research groups using different codes are compared.

benchmark↗
DOE OSTI2025

Uncertainty quantification and sensitivity analysis of a nuclear thermal propulsion reactor startup sequence

The research presented in this article describes progress in applying stochastic methods, uncertainty quantification, parametric studies, and variance-based sensitivity analysis (also known as Sobol sensitivity analysis) to a full-core model of a nuclear thermal propulsion (NTP) system simulated via the radiation transport code Griffin to simulate neutronics. Our goal is to develop a reduced-order (surrogate) model that can be rapidly sampled with perturbations to multiple input parameters. In this NTP system, reactivity and power feedback affect the rotation of control drums (CDs), which is itself controlled by a hybrid proportional-integral-derivative (PID) controller actuated by the power demand and reactivity feedback from the numerical model. This model uses reactor kinetic feedback (mean generation time [Λ] and effective delayed neutron fraction [ β eff ] from a transient Griffin simulation executed via Griffin’s improved quasi-static solver to provide the kinetic parameters) as inputs to functions that control the CD rotation angle. By investigating numerous stochastic approaches, we developed a dual-purpose surrogate model of the NTP system, using polynomial regression in the Multiphysics Object-Oriented Simulation Environment (MOOSE) Stochastic Tools Module (STM). The trained model can be rapidly sampled while simultaneously perturbing various input parameters, such as coefficients on the PID control or temperature (directly affecting the neutron cross section). The surrogate model delivers accurate (within 5%) results at speeds orders of magnitude faster (minutes, not days of computational time) than the base model. Once the surrogate model has been trained, distributions of the uncertain parameters can be changed at will to investigate the effects of perturbing multiple inputs as well as the effects of these inputs on the model output. For example, coefficients used in the PID control system may vary due to some type of physical interference, or uncertainty may exist in the temperature of the neutron cross sections in various regions of the reactor. A distribution can be placed on these parameters, and operational boundaries can be determined. The goal of this work is to support development of an advanced control system for operating CDs in a functioning NTP system. This work is a scoping study of the MOOSE STM.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2026

FullWave — A Full Wave Parallel Code for Modeling RF Fields in Hot Tokamak Plasma

FullWave is a computer code that simulates how radio-frequency (RF) waves travel and deposit energy in the hot plasma inside a fusion reactor. RF waves are used to heat the plasma and drive electrical current, which is essential for sustaining fusion reactions. The code uses a new algorithm that can handle much finer spatial detail than previous codes — more than 100 times finer — while running efficiently on national supercomputers. It incorporates a detailed physics model that captures subtle kinetic effects important for accurate prediction of wave behavior. Under this project, FullWave was extended to cover multiple RF frequency ranges relevant to present and future tokamaks, and validated against experimental parameters from the DIII-D tokamak at General Atomics. Results were published in peer-reviewed journal articles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Simulation and measurement of beam-induced heating of ceramic vacuum chambers

In this article, we summarize recent theoretical and experimental studies of the impedance and beam-induced heating of titanium-coated ceramic vacuum chambers used in the NSLS-II injection kickers. The impedance was calculated using the field matching theory assuming planar approximation and compared with the mpedanceake2 code. For the coating thickness of a few microns, we demonstrated that the beam-induced power is dissipated in the titanium coating and that the longitudinally averaged two-dimensional power density is approximated by an analytical expression, thus allowing the use of a simplified model of the power density as input for the code to simulate the temperature distribution with realistic nonuniform thickness of the Ti coating. For a few values of the NSLS-II beam current, we measured the beam-induced heating of two ceramic chambers using thermal sensors installed along the chamber and compared the measurement results with the simulations. Published by the American Physical Society 2024

36 MATERIALS SCIENCE↗
DOE OSTI2026

Final Technical Report - Center for Simulation of Fusion Relevant RF Actuators

We have developed a suite of 3D electromagnetic field solvers, both FEM and FDTD based, that account for the RF antenna and vacuum vessel geometries with unprecedented accuracy. Workflows were developed that make it possible to translate CAD models for the antenna and vacuum vessel to physics meshes for RF wave simulation. Nonlinear RF sheath formation has been incorporated self-consistently as a boundary condition in these solvers. We have also carried out extensive studies of the impact of RF sheaths on the ion energy angle distribution at plasma-material interfaces, using high fidelity particle-in-cell codes. Comprehensive simulation models were developed to assess the impact of blob-like edge turbulence on RF wave propagation and the impact of the RF ponderomotive force on the plasma scrape-off layer (SOL). A fluid transport solver for the far-SOL was also developed which accounts for the high parallel to perpendicular heat anisotropy on an unstructured mesh, thus making it possible to precisely represent an antenna structure in the presence of edge transport. Finally we have developed a hierarchy of core wave propagation and absorption models that self-consistently combine continuum Fokker Planck and Monte Carlo treatments of fast ion evolution with ICRF full-wave field solvers and continuum Fokker Planck treatments of fast electron evolution with both full-wave and ray tracing models.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Development of Whole System Digital Twins for Advanced Reactors: Leveraging Graph Neural Networks and SAM Simulations

Here, in this work, we introduce a novel method to develop whole system digital twins (DTs) for advanced nuclear reactors. This method treats a complex reactor system as a heterogeneous graph: with the system components as different types of graph nodes and their physical interconnections as edges. Based on the heterogeneous graph, a graph neural network combining graph convolution and temporal node attention is developed as the DT, facilitating a comprehensive understanding of the system's dynamic behavior. By utilizing the System Analysis Module (SAM) code for simulating various operational transients, we develop a graph-based database that trains the DT. This DT is characterized by two primary functions: It can infer the entire system's status using sparse node information, and it can predict the progress of transients based on current and historical system information. Our approach is validated through case studies on the Experimental Breeder Reactor II (EBR-II) system and a generic Fluoride-salt-cooled High-temperature Reactor (gFHR), demonstrating the DT's accuracy in forecasting operational transients. The DT's rapid computation capabilities enhance its potential for supporting advanced reactor operations, offering benefits in intelligent simulation, autonomous control, and anomaly detection, paving the way for improved safety analysis and intelligent component health management for advanced reactor systems and reducing their operations and maintenance cost.

EBR-II↗
DOE OSTI2025

Particle-in-cell simulations of burning inertial confinement fusion capsule implosions

Anomalies observed in the neutron spectral shift of high-yield shots at the National Ignition Facility (NIF) suggest the presence of suprathermal ions [E. P. Hartouni et al., Nat. Phys. 19, 72 (2023)], implying that kinetic effects play a significant role in burning inertial confinement fusion (ICF) plasmas. Furthermore, recent measurements of reaction-in-flight (RIF) neutrons offer a direct probe of the stopping power in the burning fuel region of high-energy alpha particles and up-scattered fuel ions. We have developed the particle-in-cell code PICNIC, an exactly energy-conserving particle-in-cell Monte-Carlo collision (PIC-MCC) code to simulate the burn stage in ICF. We present results from 1D spherical simulations of NIF shot N210808, which was the first to exceed the Lawson criterion for laser fusion. We find that the suprathermal ions generated by large-angle Rutherford and nuclear elastic scattering (NES) with fusion alphas produce an alpha knock-on neutron (AKN) signal consistent with the extent and relative yield of the AKN spectrum identified in ignition experiments at the NIF. Furthermore, we also find that the inclusion of large-angle scattering physics does not explain the anomalously large spectral shift observed in the experiment.

High-energy-density plasmas↗
DOE OSTI2025

Fast and Invertible Simplicial Approximation of Magnetic‐Following Interpolation for Visualizing Fusion Plasma Simulation Data

We introduce a fast and invertible approximation for fusion plasma simulation data represented as 2D planar meshes with connectivities approximating magnetic field lines along the toroidal dimension in deformed 3D toroidal spaces. Scientific variables (e.g., density and temperature) in these fusion data are interpolated following a complex magnetic-field-line-following scheme in the toroidal space represented by a cylindrical coordinate system. This deformation in the 3D space poses challenges for root-finding and interpolation. To this end, we propose a novel paradigm for visualizing and analyzing such data based on a newly developed algorithm for constructing a 3D simplicial mesh within the deformed 3D space. Our algorithm generates a tetrahedral mesh that connects the 2D meshes using tetrahedra while adhering to the constraints on node connectivities imposed by the magnetic field-line scheme. Specifically, we first divide the space into smaller partitions to reduce complexity based on the input geometries and constraints on connectivities. Then, we independently search for a feasible tetrahedralization of each partition, considering nonconvexity. We demonstrate our method with two X-Point Gyrokinetic Code (XGC) simulation datasets on the International Thermonuclear Experimental Reactor (ITER) and Wendelstein 7-X (W7-X), and use an ocean simulation dataset to substantiate broader applicability of our method. An open source implementation of our algorithm is available at https://github.com/rcrcarissa/DeformedSpaceTet.

Ren, Congrong [The Ohio State Univ., Columbus, OH ↗