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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Requirements Description of the PERSENT Software

This report presents the modeling and simulation capabilities of Argonne National Laboratory’s PERSENT (PERturbation and SENsitivity for Transport) code [1] that is used in modern commercial deployment reactor technologies. The identified capabilities will be used to establish the set of PERSENT verification tasks necessary to verify PERSENT for usage on commercial projects. A similar path was followed for the REBUS [2] and DIF3D [3] software packages.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Experimental Data Sets for CFD Calculations of Flow and Heat Transfer in Deformed Fuel Assemblies

Liquid-metal fast-breeder reactors (LMFBRs) have traditionally used fuel assemblies consisting of a hexagonal array of pins enclosed in a hexagonally shaped duct. Each fuel pin is surrounded by a wire that is wrapped in a helical configuration, which is used to separate the pins sufficiently to allow sodium coolant to flow through the assembly. The helical wire wrap also promotes mixing of the coolant. Experience with these assemblies has shown that they begin to deform with time during normal operation leading to significant changes in core thermal-hydraulics. For example, deformations of assemblies in the Experimental Breeder Reactor-2 and the Fast Flux Test Facility led to pin overheating resulting from pin-to-duct and pin-to-pin contact. This problem is well known and was investigated extensively in the 1970's and early 1980's. This was a period, however, before the development of modern Computational Fluid Dynamics (CFD) computer codes. Therefore, the experiments performed at the time did not record their results in sufficient detail to be useful for compiling validation datasets for CFD codes. Most of the experiments focused only on bulk measurements, such as the pressure drop across the bundle. When the effects of deformation of the fuel assembly were investigated, the studies performed to quantify these effects considered only bare pins without the wire wrap. With the resurgence of interest in LMFBRs in recent years, particularly in designs that leverage long-life performance of the fuel, the need has arisen for data that are suitable for the validation and benchmarking of CFD codes to predict the thermal-hydraulic behavior of flow in wire-wrapped fuel bundles. Such data must include high-resolution, transient, full-field measurements of the fluid velocity and temperature and an accurate record of the test conditions, including a precise description of the geometry. This paper describes a project to produce a validation-quality set of data that can be used to benchmark CFD codes for modeling flow and thermal performance in wire-wrapped fuel assemblies of the kind used by LMFBR designs. In addition, this effort investigates the changes to the flow and other phenomena that occur in the deformed geometries that can form later in a fuel assembly's life. This work is a joint effort of four organizations. The experimental work is being performed by AREVA and Texas A and M University. The computational work, both to support the experiments and to perform blind benchmark calculations, is being done by TerraPower, LLC, and Argonne National Laboratory (ANL). The experiments use a geometry that consists of a complete assembly of 61 wire-wrapped pins, which is surrounded by a hexagonal duct. This configuration is considered the minimum size necessary to adequately capture the important results of interest, such as the thermal gradients across the assembly and the velocity field effects in the assembly resulting from the surrounding duct. These types of effects cannot be captured by a geometry consisting of only a small group of fuel pins. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Verification and Performance Impact of the New Parallel MCNP6.3 Particle Track Output Capability for Subcritical Multiplication Simulations

The MCNP6® code, version 6.3, has several new features that are intended to ultimately replace legacy features that are now marked for deprecation. One of these features is the new particle track output (PTRAC) format and capability, where the legacy PTRAC capability still exists alongside the modern PTRAC capability in MCNP6.3. While the MCNP6.3 code has been extensively verified and validated for many applications, the PTRAC feature is not exercised in any of the typical verification and validation (V&V) applications studied during the course of a typical MCNP code release. The primary goal of this paper is to verify that the legacy and modern PTRAC feature produces equivalent results for subcritical multiplication benchmarks previously studied. In the process of verifying that the simulated benchmark results are equivalent, the computational performance is compared between the legacy and modern PTRAC uses. In addition to verification of the update, which is important to the community as a whole, this effort also supports advances in the simulation of recent subcritical neutron noise measurements that require higher computational effort per second of real-time measurement than that of systems typically measured.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

The ICON-A model for direct QBO simulations on GPUs (version icon-cscs:baf28a514)

Abstract. Classical numerical models for the global atmosphere, as used for numerical weather forecasting or climate research, have been developed for conventional central processing unit (CPU) architectures. This hinders the employment of such models on current top-performing supercomputers, which achieve their computing power with hybrid architectures, mostly using graphics processing units (GPUs). Thus also scientific applications of such models are restricted to the lesser computer power of CPUs. Here we present the development of a GPU-enabled version of the ICON atmosphere model (ICON-A), motivated by a research project on the quasi-biennial oscillation (QBO), a global-scale wind oscillation in the equatorial stratosphere that depends on a broad spectrum of atmospheric waves, which originates from tropical deep convection. Resolving the relevant scales, from a few kilometers to the size of the globe, is a formidable computational problem, which can only be realized now on top-performing supercomputers. This motivated porting ICON-A, in the specific configuration needed for the research project, in a first step to the GPU architecture of the Piz Daint computer at the Swiss National Supercomputing Centre and in a second step to the JUWELS Booster computer at the Forschungszentrum Jülich. On Piz Daint, the ported code achieves a single-node GPU vs. CPU speedup factor of 6.4 and allows for global experiments at a horizontal resolution of 5 km on 1024 computing nodes with 1 GPU per node with a turnover of 48 simulated days per day. On JUWELS Booster, the more modern hardware in combination with an upgraded code base allows for simulations at the same resolution on 128 computing nodes with 4 GPUs per node and a turnover of 133 simulated days per day. Additionally, the code still remains functional on CPUs, as is demonstrated by additional experiments on the Levante compute system at the German Climate Computing Center. While the application shows good weak scaling over the tested 16-fold increase in grid size and node count, making also higher resolved global simulations possible, the strong scaling on GPUs is relatively poor, which limits the options to increase turnover with more nodes. Initial experiments demonstrate that the ICON-A model can simulate downward-propagating QBO jets, which are driven by wave–mean flow interaction.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

An investigation of the star-forming main sequence considering the nebular continuum emission at low- z

Galaxy evolution has been studied by interpreting the spectral energy distribution of galaxies using spectral synthesis codes. This method has been crucial in discovering different pillars of modern galaxy evolution theories. However, this analysis was mostly carried out using spectral synthesis codes that are purely stellar, that is, they assume that the nebular contribution to the total continuum is negligible. The code FADO is the first publicly available population spectral synthesis tool that treats the contribution from ionised gas to the observed emission self-consistently. This is expected to have a particularly strong effect in star-forming (SF) galaxies. We study the impact of the nebular contribution on the determination of the star formation rate (SFR), stellar mass, and consequent effect on the star-forming main sequence (SFMS) at low redshift. We applied FADO to the spectral database of the SDSS to derive the physical properties of galaxies. As a comparison, we used the data in the MPA-JHU catalogue, which contains the properties of SDSS galaxies derived without the nebular contribution. We selected a sample of SF galaxies with Hα and Hβ flux measurements, and we corrected the fluxes for the nebular extinction through the Balmer decrement. We then calculated the Hα luminosity to estimate the SFR. Then, by combining the stellar mass and SFR estimates from FADO and MPA-JHU, the SFMS was obtained. The Hα flux estimates are similar between FADO and MPA-JHU. Because the Hα flux was used as tracer of the SFR, FADO and MPA-JHU agree in their SFR. The stellar mass estimates are slightly higher for FADO than for MPA-JHU on average. However, considering the uncertainties, the differences are negligible. With similar SFR and stellar mass estimates, the derived SFMS is also similar between FADO and MPA-JHU. Our results show that for SDSS normal SF galaxies, the additional modelling of the nebular contribution does not affect the retrieved fluxes and consequentially also does not influence SFR estimators based on the extinction-corrected Hα luminosity. For the stellar masses, the results point to the same conclusion. These results are a consequence of the fact that the vast majority of normal SF galaxies in the SDSS have a low nebular contribution. However, the obtained agreement might only hold for local SF galaxies, but higher-redshift galaxies might show different physical properties when FADO is used. This would then be an effect of the expected increased nebular contribution.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Collaborative Research: Improved Efficiency and Coupling of the Radiation Code in the ACME Earth System Model (Final Report)

The complexity of radiative transfer, its importance to the exchange of energy in the climate system, and its high computational cost establishes importance of an accurate and efficient radiative transfer parameterization for climate simulation. Previous work by the proposing team at AER led to the development of the radiation code, RRTMG, which has been widely accepted by the global modeling community as a fast and accurate advancement over the previous generation of radiation codes. It has been in use in the NCAR CESM for many years, and it has been implemented in the initial version the DOE E3SM model. However, its computational cost remains high relative to other components in part due to its complexity and to its inefficient use of modern optimization strategies, and this project helped address this limitation for the code’s application in E3SM. Under other funding, the Investigators of this project led an effort to develop a high-performance broadband radiation code, called RTE+RRTMGP, which is a completely restructured code that will take advantage of modern computational capabilities to enhance its performance while retaining the strengths and accuracy of the original code. Designed to perform over a range of computer architectures, RTE+RRTMGP makes extensive use of Fortran 2003 features to improve both its efficiency and its use of memory. RTE+RRTMGP is expected to be adopted in the next generation of RTE+RRTMGP. This project allowed for advancements to the code’s computational capabilities and adding new and enhanced features. This included revising RTE+RRTMGP to run on GPU processors, analysis of and improvements to the code’s timing, modifying the gas optics in RRTMGP to increase the code’s accuracy, extensive validation of computed fluxes, heating rates and forcings, generating a cloud optical property and vertical sampling capabilities for RTE+RRTMGP, implementing a fast and accurate longwave scattering capability, and groundwork for the inclusion of a capability to specify solar variability. Many of the accomplishment in this project necessitated significant collaboration with the E3SM development team. The result of this project was optimization of a key physical component (radiative transfer calculations) of E3SM, directly supporting E3SM’s overarching global modeling objectives. More broadly, this project provided overall advancements in the use of radiative transfer calculations in atmospheric modeling and simulation, particularly for climate.

58 GEOSCIENCES↗
DOE OSTI2017

3-D simulation codes for EMP E1 formation and propagation

LLNL is developing a suite of modern tools for simulating the generation and propagation of the prompt (E1) electromagnetic pulse (EMP). These include the 3-D EMPulse code, based on particle-in-cell methods and a Cartesian grid in the laboratory frame, and a fast-running companion 3-D code, SHEMP, which employs a vector spherical harmonic decomposition. EMPulse is a comprehensive, first-principles code with full generality and requiring significant computing resources. It tracks Compton electrons directly in the laboratory frame, and includes Ohmic and swarm models for the evolving local conductivity. SHEMP builds on the methods used in Longmire's fast-running CHAP code and in our own CHAP-lite; in those codes, 1-D spherical symmetry is assumed, and the calculation takes advantage of a separation of scales. In SHEMP we seek similar efficiencies in 3-D, incorporating non-spherically-symmetric physics via a pseudospectral approach. We describe these tools and other aspects of our project herein.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2017

RELAP-7 Closure Correlations

The RELAP-7 code is the next generation nuclear reactor system safety analysis code being developed at the Idaho National Laboratory (INL). The code is based on the INL’s modern scientific software development framework, MOOSE (Multi-Physics Object Oriented Simulation Environment). The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical integration methods, and physical models. The end result will be a reactor systems analysis capability that retains and improves upon RELAP5’s and TRACE’s capabilities and extends their analysis capabilities for all reactor system simulation scenarios. The RELAP-7 code utilizes the well-posed 7-equation two-phase flow model for compressible two-phase flow. Closure models used in the TRACE code has been reviewed and selected to reflect the progress made during the past decades and provide a basis for the colure correlations implemented in the RELAP-7 code. This document provides a summary on the closure correlations that are currently implemented in the RELAP-7 code. The closure correlations include sub-grid models that describe interactions between the fluids and the flow channel, and interactions between the two phases.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Pronghorn: A Porous Media Thermal-Hydraulics Core Simulator and its Validation with the SANA Experiments

Pebble bed High Temperature Reactors (HTRs) are characterized by many advantageous design features, such as excellent passive heat removal in accidents, large margins to fuel failure, and online refueling potential. However, a significant challenge in the core modeling of pebble bed reactors is the complex fuel-coolant structure. This paper presents a new porous media simulation code, Pronghorn, that aims to alleviate modeling challenges for pebble bed reactors by providing a fast-running, medium- fidelity core simulator. Pronghorn is intended to accelerate the design and analysis cycle for pebble bed and prismatic HTRs by permitting fast scoping studies and providing boundary conditions for systems-level analysis. Pronghorn is built on the Multiphysics Object-Oriented Simulation Environment (MOOSE) using modern software practices and a thorough testing framework. This paper describes the physical models used in Pronghorn and demonstrates Pronghorn’s capability for modeling gas-cooled pebble bed HTRs by presenting simulation results obtained for the German SANA pebble bed decay heat experiments. Within the limitations of the porous media approximation and existing available closure relationships, Pronghorn predicts the SANA experimental pebble temperatures well, expanding the code’s validation base. A brief code-to-code comparison shows a similar level of accuracy with other porous media simulation tools; this enhances Pronghorn’s advantages of an arbitrary equation of state, unstructured mesh capabilities, compressible flow models, high coupling potential to MOOSE fuels performance and systems-level thermal-hydraulics codes, and modern software design.

42 ENGINEERING↗
DOE OSTI2018

RELAP-7 User's Guide

The RELAP-7 code is the next generation nuclear reactor system safety analysis code being developed at the Idaho National Laboratory (INL). The code is based on the INL’s modern scientific software development framework, MOOSE (Multi-Physics Object Oriented Simulation Environment). The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical integration methods, and physical models. The end result will be a reactor systems analysis capability that retains and improves upon RELAP5’s capability and extends the analysis capability for all reactor system simulation scenarios.This document is a user's guide on how to use the RELAP-7 code.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Enabling Parallel Performance and Portability of Solid Mechanics Simulations Across CPU and GPU Architectures

Efficiently simulating solid mechanics is vital across various engineering applications. As constitutive models grow more complex and simulations scale up in size, harnessing the capabilities of modern computer architectures has become essential for achieving timely results. This paper presents advancements in running parallel simulations of solid mechanics on multi-core CPUs and GPUs using a single-code implementation. This portability is made possible by the C++ matrix and array (MATAR) library, which interfaces with the C++ Kokkos library, enabling the selection of fine-grained parallelism backends (e.g., CUDA, HIP, OpenMP, pthreads, etc.) at compile time. MATAR simplifies the transition from Fortran to C++ and Kokkos, making it easier to modernize legacy solid mechanics codes. We applied this approach to modernize a suite of constitutive models and to demonstrate substantial performance improvements across different computer architectures. This paper includes comparative performance studies using multi-core CPUs along with AMD and NVIDIA GPUs. Results are presented using a hypoelastic–plastic model, a crystal plasticity model, and the viscoplastic self-consistent generalized material model (VPSC-GMM). The results underscore the potential of using the MATAR library and modern computer architectures to accelerate solid mechanics simulations.

Morgan, Nathaniel (ORCID:0000000276118449)↗
DOE OSTI2017

Dependency graph for code analysis on emerging architectures

Direct acyclic dependency (DAG) graph is becoming the standard for modern multi-physics codes.The ideal DAG is the true block-scheme of a multi-physics code. Therefore, it is the convenient object for insitu analysis of the cost of computations and algorithmic bottlenecks related to statistical frequent data motion and dymanical machine state.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Improved Fracture Models for Relocation Modeling

The BISON fuel performance code is being developed to provide a modern tool that has the flexibility to analyze a wide variety of fuel forms and to model conditions and phenomena that could not be represented in legacy tools. There are a number of motivations for this, including providing support for development of advanced fuel with improved accident tolerance for existing light water (LWR) reactors, improved understanding of mechanisms in fuel designs in current use in a wider variety of conditions, and facilitating the development of fuel for advanced reactor designs. To accomplish these goals, it is clear that BISON must rely on models of fuel behavior that are based on fundamental physical behavior, rather than on empirical correlations that represent that behavior in a simplified fashion. BISON still does employ many empirical models that were originally developed for other fuel performance codes, but efforts are underway to replace these with models that are more physically based. Radial relocation in LWR fuel is an example of a phenomenon that is currently represented by an empirical model, but which is ripe for replacement by physically based models. During normal operation, ceramic LWR fuel experiences significant fracturing that is driven by spatially nonuniform volumetric expansion. This occurs due to the significant thermal gradients within the fuel that occur in fresh and irradiated fuel, as well as nonuniform swelling due to fission products that occurs over longer-term irradiation. Fracture and fragmentation of fuel allows the outer radius of the fuel pellet to expand due to the loss of mechanical constraint and outward radial migration of fragments. This radial expansion has a significant effect on the fuel system response because it decreases the size of the gap between the fuel and cladding. This decreases the thermal resistance across that gap, which leads to decreased fuel centerline temperatures. This report documents recent work to improve the ability of BISON to model radial relocation using the extended finite element method (XFEM). These enhancements include the ability to include cohesive zone models, improved code architecture for propagating cracks based on fracture integrals, and improved handling of fuel and cladding interfaces with XFEM. These capabilities are demonstrated on a simulation of radial relocation including a surface interaction model that enforces residual opening.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

High-performance computing in water resources hydrodynamics

In this work, we present a vision of future water resources hydrodynamics codes that can fully utilize the strengths of modern high-performance computing. The advances to computing power, formerly driven by the improvement of central processing unit processors, now focus on parallel computing and, in particular, the use of graphics processing units (GPUs). However, this shift to a parallel framework requires refactoring the code to make efficient use of the data as well as changing even the nature of the algorithm that solves the system of equations. These concepts along with other features such as the precision for the computations, dry regions management, and input/output data are analyzed in this paper. A 2D multi-GPU flood code applied to a large-scale test case is used to corroborate our statements and ascertain the new challenges for the next-generation parallel water resources codes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Development of MOSCATO: A CFD-Level Electrochemistry and Corrosion Simulator for Molten Salt Systems

For both coolant and fueled variants of molten salt reactors (MSRs), the corrosion of structural materials is a significant challenge. The corrosion stems from chemical and electrochemical reactions initiated by fissile material, fission products, and impurities in the salt. Lower-fidelity models rely on empirical correlations for mass transfer, simplified lumped temperature profiles, and similar assumptions. They do not capture detailed spatial variations in complex geometries, creating the need for high-fidelity modeling to bridge this gap.As we approach the demonstration and possible deployment of MSRs in this decade, the development of a high-fidelity, high-performance simulator becomes imperative. To simulate the complex electrochemical environment and corrosion within molten salt systems, we have developed the Molten Salt Chemistry And TranspOrt (MOSCATO) code. This endeavor is comprised of three essential components. First, mass transfer equations are coupled with the Navier-Stokes equations in order to account for the transport of species in the salt. Second, the diffusion of alloy constituents, such as Cr, Fe, Ni, etc. is simulated within the structural metals. Third, the alloy and salt domains are coupled to account for the heterogeneous chemical and electrochemical reactions that occur at the salt-alloy interface.MOSCATO manages all three components within the framework of the highly scalable, open-source spectral element method computational fluid dynamics code Nek5000/NekRS. This integration enables MOSCATO to harness the immense computational power of modern high-performance computing resources, ensuring both high fidelity and computational speed.In addition to code development, we have initiated a comprehensive verification and validation campaign, utilizing data from diverse sources. First, MOSCATO's electrochemical solver was verified with reference numerical data. Then validation occurred against experiments: one of a thermal galvanic cell and the other for corrosion in flowing molten salt of FLiNaK (LiF-NaF-KF). This campaign verified and validated MOSCATO as a reliable tool for simulating electrochemical environments and corrosion in molten salt systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Agentic AI vs ML-Based Autotuning: A Comparative Study for Loop Reordering Optimization

High Performance Computing (HPC) applications rely heavily on code optimizations to achieve good performance on modern CPU and GPU architectures. Traditional Machine Learning auto-tuning approaches have demonstrated success in exploring high-dimensional spaces, but they often require expensive compile-run evaluations and lack adaptability for large HPC applications. The recent advances in Large Language Models (LLMs) and Agentic AI systems raise intriguing questions about the potential of these approaches to address specific optimization methodologies. This work aims to answer an essential question for the HPC community: “How Agentic AI Systems Compare to Traditional ML Autotuning Techniques?” To address this question, we present a comparative analysis between a traditional ML-based optimization approach and an Agentic AI system, evaluating their respective capabilities and limitations for loop-level optimization. In addition, we introduced a new Agentic AI system named LoopGen-AI using three different Large Language Models: GPT-4.1, Claude 4.0, and Gemini 2.5. A key finding is that LoopGen-AI achieves competitive per-formance with only a few program runs, the reasoning logs from the agents revealed that their decisions rely heavily on the combination of semantic understanding of the target kernel with dynamic feedback from the environment, highlighting a promising new dimension in performance tuning. In contrast, ML-based autotuners focus on statistical exploration, and require orders of magnitude more runs to reach peak performance. Additionally, our analysis shows that prompt engineering, particularly using Persona + Context Manager patterns, significantly impacts the effectiveness of Agentic AI. Our results indicate that while Agentic AI systems are not yet a complete replacement for ML-based autotuners, it can effectively complement traditional methods.

Rosas, Miguel Romero↗
DOE OSTI2021

Nomenclatural issues concerning cultured yeasts and other fungi: why it is important to avoid unneeded name changes

The unambiguous application of fungal names is important to communicate scientific findings. Names are critical for (clinical) diagnostics, legal compliance, and regulatory controls, such as biosafety, food security, quarantine regulations, and industrial applications. Consequently, the stability of the taxonomic system and the traceability of nomenclatural changes is crucial for a broad range of users and taxonomists. The unambiguous application of names is assured by the preservation of nomenclatural history and the physical organisms representing a name. Fungi are extremely diverse in terms of ecology, lifestyle, and methods of study. Predominantly unicellular fungi known as yeasts are usually investigated as living cultures. Methods to characterize yeasts include physiological (growth) tests and experiments to induce a sexual morph; both methods require viable cultures. Thus, the preservation and availability of viable reference cultures are important, and cultures representing reference material are cited in species descriptions. Historical surveys revealed drawbacks and inconsistencies between past practices and modern requirements as stated in the International Code of Nomenclature for Algae, Fungi, and Plants (ICNafp). Improper typification of yeasts is a common problem, resulting in a large number invalid yeast species names. With this opinion letter, we address the problem that culturable microorganisms, notably some fungi and algae, require specific provisions under the ICNafp. We use yeasts as a prominent example of fungi known from cultures. But viable type material is important not only for yeasts, but also for other cultivable Fungi that are characterized by particular morphological structures (a specific type of spores), growth properties, and secondary metabolites. We summarize potential proposals which, in our opinion, will improve the stability of fungal names, in particular by protecting those names for which the reference material can be traced back to the original isolate.

59 BASIC BIOLOGICAL SCIENCES↗