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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 1,333 records · Page 74
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DOE OSTI2025

Fully implicit crystal plasticity models representing orientations with modified Rodrigues parameters

Here, this work describes a crystal plasticity formulation combining several mathematical, numerical, and implementation choices to produce a highly efficient model. Specifically, the key choices in the implementation are (1) representing orientations with modified Rodrigues parameters, (2) implementing a fully coupled implicit time integration for the elastic stretch, the crystal orientations, and the model internal variables, (3) implementing the model in the NEML2 constitutive modeling framework, based on PyTorch, to vectorize the calculations and port the computation to GPUs and other hardware accelerators, and (4) an exact implementation of the consistent tangent matrix, even for arbitrary coupling to other field variables beyond the displacements, like temperature, neutron fluence, etc. The first two features of the model are, to our knowledge, novel. The paper considers each of these choices individually as well as the final model as a whole. This includes a full description of modified Rodrigues parameters, their advantages over other representations of orientations, the mathematical formulae and tools required to implement a model with modified Rodrigues parameters, and a detailed description of the geometry of the space of modified Rodrigues parameters (in an appendix). It also includes a description of a fully implicit time integration scheme for the orientations and the advantages in representing orientations with modified Rodrigues parameters in implementing such a model. The work then assess, via numerical examples, the advantages of fully coupled implicit time integration versus more common decoupled and explicit time integration schemes. These studies demonstrate the computational advantages of fully coupled integration versus other time integration algorithms, though the performance of the competing models depends on the complexity of the underlying single crystal model. The study concludes by demonstrating that the choice of time integration method affects the sharpness of the predicted texture, with explicit methods for integrating the orientations overestimating texture sharpness and implicit methods underestimating texture sharpness.

Crystal plasticity↗
DOE OSTI2026

First Estimation of Model Parameters for Neutrino-Induced Nucleon Knockout Using Simulation-Based Inference

To enable an accurate determination of oscillation parameters, accelerator-based neutrino experiments require detailed simulations of nuclear interaction physics in the GeV regime. While substantial effort from both theory and experiment is currently being invested to improve the fidelity of these simulations, their present deficiencies typically oblige experimental collaborations to resort to empirical tuning of simulation model parameters. As the precision requirements of the field continue to become more stringent, machine learning techniques may provide a powerful means of handling corresponding growth in the complexity of future neutrino interaction model tuning exercises. To study the suitability of simulation-based inference (SBI) for this physics application, in this paper we revisit a tuned configuration of the GENIE neutrino event generator that was originally developed by the MicroBooNE collaboration. Despite closely reproducing the adopted values of four physics parameters when confronted with the tuned cross-section predictions as input, we find that our trained SBI algorithm prefers modestly different values (within MicroBooNE's assigned uncertainties) and achieves slightly better goodness-of-fit when inference is run on the experimental data set originally used by MicroBooNE. We also find that our trained algorithm can create a fair approximation of an alternative neutrino scattering simulation, NuWro, that shares only a subset of its physics model parameters with GENIE.

Tame-Narvaez, Karla [Fermilab] (ORCID:000000022249↗
DOE OSTI2026

MFC 5.0: An exascale many-physics flow solver

Many problems of interest in engineering, medicine, and the fundamental sciences rely on high-fidelity flow simulation, making performant computational fluid dynamics solvers a mainstay of the open-source software community. Previous work MFC 3.0 was made a published, documented, and open-source solver via Bryngelson et al. Comp. Phys. Comm. (2021) with numerous physical features, numerical methods, and scalable infrastructure. MFC 5.0 is a significant update to MFC 3.0, featuring a broad set of well-established and novel physical models and numerical methods, as well as the introduction of GPU and APU (or superchip) acceleration. Here, we exhibit state-of-the-art performance and ideal scaling on the first two exascale supercomputers, OLCF Frontier and LLNL El Capitan. Combined with MFC’s single-accelerator performance, MFC achieves exascale computation in practice, and achieved the largest-to-date public CFD simulation at 200 trillion grid points as a 2025 ACM Gordon Bell Prize finalist. New physical features include the immersed boundary method, N-fluid phase change, Euler–Euler and Euler–Lagrange sub-grid bubble models, fluid-structure interaction, hypo- and hyper-elastic materials, chemically reacting flow, two-material surface tension, magnetohydrodynamics (MHD), and more. Numerical techniques now represent the current state-of-the-art, including general relaxation characteristic boundary conditions, WENO variants, Strang splitting for stiff sub-grid flow features, and low Mach number treatments. Weak scaling to tens of thousands of GPUs on OLCF Summit and Frontier and LLNL El Capitan achieves efficiencies within 5% of ideal to over 90% of their respective system sizes. Strong scaling results for a 16-times increase in device count show parallel efficiencies over 90% on OLCF Frontier. MFC’s software stack has undergone further improvements, including continuous integration, which ensures code resilience and correctness through over 300 regression tests; metaprogramming, which reduces code length while maintaining performance portability; and code generation for computing chemical reactions

Computational fluid dynamics↗
DOE OSTI2024

Pretraining Billion-Scale Geospatial Foundational Models on Frontier

As AI workloads increase in scope, generalization capability becomes challenging for small task-specific models and their demand for large amounts of labeled training samples increases. On the contrary, Foundation Models (FMs) are trained with internet-scale unlabeled data via self-supervised learning and have been shown to adapt to various tasks with minimal fine-tuning. Although large FMs have demonstrated significant impact in natural language processing and computer vision, efforts toward FMs for geospatial applications have been restricted to smaller size models, as pretraining larger models requires very large computing resources equipped with state-of-the-art hardware accelerators. Current satellite constellations collect 100+TBs of data a day, resulting in images that are billions of pixels and multimodal in nature. Such geospatial data poses unique challenges opening up new opportunities to develop FMs. We investigate billion scale FMs and HPC training profiles for geospatial applications by pretraining on publicly available data. We studied from end-to-end the performance and impact in the solution by scaling the model size. Our larger 3B parameter size model achieves up to 30% improvement in top1 scene classification accuracy when comparing a 100M parameter model. Moreover, we detail performance experiments on the Frontier supercomputer, America's first exascale system, where we study different model and data parallel approaches using PyTorch's Fully Sharded Data Parallel library. Specifically, we study variants of the Vision Transformer architecture (ViT), conducting performance analysis for ViT models with size up to 15B parameters. By discussing throughput and performance bottlenecks under different parallelism configurations, we offer insights on how to leverage such leadership-class HPC resources when developing large models for geospatial imagery applications.

Tsaris, Aristeidis (aris)↗
DOE OSTI2020

New opportunities at the next-generation neutrino experiments I: BSM neutrino physics and dark matter

The combination of the high intensity proton beam facilities and massive detectors for precision measurements of neutrino oscillation parameters including the charge-parity violating (CPV) phase will open the door to help make beyond the standard model (BSM) physics reachable even in low energy regimes in the accelerator-based experiments. Large-mass detectors with highly precise tracking and energy measurements, excellent timing resolution, and low energy thresholds will enable the searches for BSM phenomena from cosmogenic origin, as well. Therefore, it is also conceivable that BSM topics in the next-generation neutrino experiments could be the dominant physics topics in the foreseeable future, as the precision of the neutrino oscillation parameter and CPV measurements continue to improve. This paper reviews the current landscape of BSM theory in neutrino experiments in two selected areas of the BSM topics-dark matter and neutrino related BSM-and summarizes the current results from existing neutrino experiments to set benchmarks for both theory and experiment. This paper then provides a review of upcoming neutrino experiments throughout the next 10 to 15 year time scale and their capabilities to set the foundation for potential reach in BSM physics in the two aforementioned themes. An important outcome of this paper is to ensure theoretical and simulation tools exist to carry out studies of these new areas of physics, from the first day of the experiments, such as Deep Underground Neutrino Experiment in the U.S. and Hyper-Kamiokande Experiment in Japan.

dark sector↗
DOE OSTI2020

Modern Monte Carlo methods for efficient uncertainty quantification and propagation: A survey

Uncertainty quantification (UQ) includes the characterization, integration, and propagation of uncertainties that result from stochastic variations and a lack of knowledge or data in the natural world. Monte Carlo (MC) method is a sampling-based approach that has widely used for quantification and propagation of uncertainties. However, the standard MC method is often time-consuming if the simulation-based model is computationally intensive. This article gives an overview of modern MC methods to address the existing challenges of the standard MC in the context of UQ. Specifically, multilevel Monte Carlo (MLMC) extending the concept of control variates achieves a significant reduction of the computational cost by performing most evaluations with low accuracy and corresponding low cost, and relatively few evaluations at high accuracy and corresponding high cost. Multifidelity Monte Carlo (MFMC) accelerates the convergence of standard Monte Carlo by generalizing the control variates with different models having varying fidelities and varying computational costs. Multimodel Monte Carlo method (MMMC), having a different setting of MLMC and MFMC, aims to address the issue of UQ and propagation when data for characterizing probability distributions are limited. Multimodel inference combined with importance sampling is proposed for quantifying and efficiently propagating the uncertainties resulting from small data sets. All of these three modern MC methods achieve a significant improvement of computational efficiency for probabilistic UQ, particularly uncertainty propagation. Finally, an algorithm summary and the corresponding code implementation are provided for each of the modern MC methods. The extension and application of these methods are discussed in detail.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

The ocean model for E3SM global applications: Omega version 0.1.0 – a new high-performance computing code for exascale architectures

This paper introduces Omega, the Ocean Model for E3SM Global Applications. Omega is a new ocean model designed to run efficiently on high performance computing (HPC) platforms, including exascale heterogeneous architectures with accelerators, such as Graphics Processing Units (GPUs). Omega is written in C and uses the Kokkos performance portability library. These were chosen because they are well-supported and will help future-proof Omega for upcoming HPC architectures. Omega will eventually replace the Model for Prediction Across Scales-Ocean (MPAS-Ocean) in the US Department of Energy's (DOE's) Energy Exascale Earth System Model (E3SM). Omega runs on unstructured horizontal meshes with variable-resolution capability and implements the same horizontal discretization as MPAS-Ocean. This work documents the design and performance of Omega Version 0.1.0 (Omega-V0), which solves the shallow water equations with passive tracers and is the first step towards the full primitive equation ocean model. On Central Processing Units (CPUs), Omega-V0 is 1.4 times faster than MPAS-Ocean with the same configuration. Omega-V0 is more efficient on GPUs than CPUs on a per-watt basis – by a factor of 5.3 on Frontier and 3.6 on Aurora, two of the world's fastest exascale computers.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

A multiphysics model of the versatile test reactor based on the MOOSE framework

The traditional modeling approach for sodium fast reactor cores relies on separate physics models, where the fuel performance, thermal–hydraulics, and neutronics calculations required to predict the core physics characteristics for nominal conditions are decoupled by relying on user-imposed boundary conditions. Here, this paper aims at evaluating the impact of multiphysics simulations for predicting the core characteristics of the Versatile Test Reactor, which is being designed as a 300-MWt sodium-cooled fast reactor. The purpose of the Versatile Test Reactor is to accelerate the testing of advanced nuclear materials in the United States. The proposed multiphysics model relies on the Griffin reactor physics code, the SAM thermal–hydraulic system code, the BISON fuel performance code, as well as generic Multiphysics Object-Oriented Simulation Environment capabilities implemented in the open-source tensor mechanics module. For k eff calculations, the introduction of a tight coupling between the neutronics, thermo-mechanical and thermal–hydraulics models induces a change of around 543 pcm in the eigenvalue, compared to the traditional standalone neutronics calculation where approximate temperature profiles are used. The multiphysics model is then employed for quantifying the impact of the thermal conductivity uncertainties on some of the key figures of merit, such as the fuel centerline temperature, assembly powers, and keff for nominal core conditions. As anticipated, uncertainties on fuel thermal conductivity mostly impact the fuel centerline temperature, and to a lesser extend the k eff .

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Model-Based Framework to Optimize Charger Station Deployment for Battery Electric Vehicles

The development of battery electric vehicles (BEVs) is accelerating due to their environmental advantages over gasoline and diesel-powered vehicles, including a decrease in air pollution and an increase in energy efficiency. The deployment of charging infrastructure will need to increase to keep pace with demand, especially for large commercial vehicles for which few public chargers currently exist. In this paper, a new flexible framework is proposed for optimizing the placement of charging stations for BEVs, within which different physical models and optimization techniques may be used. Furthermore, a set of metrics is suggested to help enforce complex constraints and facilitate direct comparison between different optimization techniques. Unlike many existing charger placement techniques, the proposed method directly considers the historical driving patterns on a vehicle-by-vehicle basis, using transparent models to assess impacts of candidate charger placements, thus improving the explainability of the results. In the developed framework, modeled BEVs are first generated along the road network to mimic historical traffic data and are simulated traveling along a given route according to a simplified vehicle model. During the simulation, the charger placement problem is initially relaxed to allow vehicles to charge at any node along the road network, and vehicle states are tracked to assess areas of high charging demand. Charging stations are then placed based on the results of the relaxed simulation, and suggested placements are evaluated via road network simulation with fixed charger locations. This proposed framework is applied to a sample problem of placing charging stations along five major highway corridors for Class 8 over-the-road electric trucks. A novel mixed integer programming (MIP) formulation is proposed to optimize charger placements based upon the expected charging demand. Constraints were imposed on the final placement results to limit expected wait times at each station and ensure a minimum threshold of trucking routes are viable for BEVs. The results demonstrate the flexibility and potential effectiveness of the developed model-based framework for scalable charger station deployment.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2024

Reduced-dimension Bayesian optimization for model calibration of transient vapor compression cycles

Development and calibration of first-principles dynamic models of vapor compression cycles (VCCs) is of critical importance for applications that include control design and fault detection and diagnostics. Nevertheless, the inherent complexity of models that are represented by large systems of differential–algebraic equations leads to significant challenges for model calibration processes that utilize classical gradient-based methods. Bayesian optimization (BO) is a sample-efficient and gradient-free approach using a probabilistic surrogate model and optimal search over a feasible parameter space. Despite the benefits of BO in reducing computational costs, challenges remain in dealing with a high-dimensional calibration task resulting from a large set of parameters that have significant impacts on system behavior and need to be calibrated simultaneously. This paper presents a reduced-dimension BO framework for calibrating transient VCCs models where the calibration space is projected to a low-dimensional subspace for accelerating convergence of the solution algorithm and consequently reducing the number of transient simulations. The proposed approach was demonstrated via two case studies associated with different VCC applications where 10 parameters were calibrated in each case using laboratory measurements. The reduced-dimension BO framework only required 1 / 8 th of the iterations associated with a standard BO method that deals with high-dimensional calibration parameters for converged solutions and yielded comparable accuracy. Furthermore, both calibrated models revealed significant accuracy improvements compared to uncalibrated models.

Ma, Jiacheng↗
DOE OSTI2022

Coupling coarse-mesh CFD with fine-mesh CFD for modeling molten-salt reactors in the Virtual Test Bed (VTB)

The Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims at developing a simulation tool kit to accelerate the development and deployment of nuclear power technologies. NEAMS multiphysics tools have been designed to provide numerical simulation support for the design and licensing of GEN IV reactors. Pronghorn is NEAMS's coarse-mesh computational fluid dynamics (CFD) tool, which is designed to run 3D core transients in GEN IV reactors at a reduced computational cost. To increase their accuracy, coarse-mesh CFD simulations require calibrated closure coefficients. One way of computing these coefficients is via the Nek5000, NEAMS's high-fidelity CFD tool. This article discusses our current research lines in informing Pronghorn closure coefficients via Nek5000 to enable multiphysics simulations of the core cavity of the molten-salt fast reactor. We present an application in which Pronghorn mixing length turbulent viscosity has been calibrated from Nek5000 simulations. The resulting Pronghorn thermal-hydraulics model is then coupled to Griffin, the NEAMS neutron transport solver, to solve for the steady-state configuration of the molten-salt fast reactor. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2022

Coupling coarse mesh CFD with fine mesh CFD for modeling for Molten Salt Reactors in the Virtual Test Bed VTB

The Nuclear Energy Advanced Modeling and Simulation (NEAMS) program aims at developing a simulation tool kit to accelerate the development and deployment of nuclear power technologies. NEAMS multiphysics tools have been designed to provide numerical simulation support for the design and licensing of GEN IV reactors. Pronghorn is NEAMS’s coarse-mesh computational fluid dynamics (CFD) tool, which is designed to run 3D core transients in GEN IV reactors at a reduced computational cost. To increase their accuracy, coarse-mesh CFD simulations require calibrated closure coefficients. One way of computing these coefficients is via the Nek5000, NEAMS’s high-fidelity CFD tool. This article discusses our current research lines in informing Pronghorn closure coefficients via Nek5000 to enable multiphysics simulations of the core cavity of the molten-salt fast reactor. We present an application in which Pronghorn mixing length turbulent viscosity has been calibrated from Nek5000 simulations. The resulting Pronghorn thermal-hydraulics model is then coupled to Griffin, the NEAMS neutron transport solver, to solve for the steady-state configuration of the molten-salt fast reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

CEBAF Injector Model for KL Beam Conditions

The Jefferson Lab KL experiment will run at the Continuous Electron Beam Accelerator Facility with a much lower bunch repetition rate (7.80 or 15.59 MHz) than nominally used (249.5 or 499 MHz). While the proposed average current of 2.5 - 5.0 muA is relatively low compared to the maximum CEBAF current of approximately 180 muA, the corresponding bunch charge is atypically high for CEBAF injector operation. In this work, we investigated the evolution and transmission of low-rep-rate, high-bunch-charge (0.32 to 0.64 pC) beams through the CEBAF injector. Using the commercial software General Particle Tracer, we have simulated and analyzed the beam characteristics for both values of bunch charge. We performed these simulations with the existing injector using a 130 kV gun voltage. We have calculated and measured the transmission as a function of the photocathode laser spot size and pulse length. We report on the findings of these simulations and optimum parameters for operating the experiment.

Pokharel, Sunil↗
DOE OSTI2023

Zero-RK Acceleration of Low-Lifecycle-Carbon Fuel (LLCF) Simulations

Designing modern combustion systems now relies on computer models that predict how changes in design will affect performance. These models have replaced older methods that relied on the designer's intuition or costly and time-consuming physical testing. By using improved models, design cycles can be shortened, and cleaner and more efficient combustion devices can be created. This project aims to improve computer simulations of low-lifecycle-carbon fuels (LLCFs) with the goal of making these simulations faster and more accurate for predicting combustion in vehicles.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

On the Nature of Field-Enhanced Water Dissociation in Bipolar Membranes

Bipolar membranes (BPMs) possess the potential to optimize pH environments for electrochemical synthesis applications when employed in reverse bias. Unfortunately, the performance of BPMs in reverse bias has long been limited by the rate of water dissociation (WD) occurring at the interface of the BPM. Herein, we develop a continuum model of the BPM that agrees with experiment to understand and enhance WD catalyst performance by considering multiple kinetic pathways for WD in the BPM junction catalyst layer. Here, the model reveals that WD catalysts with a more highly alkaline or acidic pH at the point of zero charge (pH PZC ) exhibit accelerated WD kinetics because the more acidic or alkaline pH PZC catalysts possess greater surface charge, enhancing the local electric field and rate of WD. The model is then employed to explore the sensitivity of the BPM performance to various BPM physical parameters. Finally, the model is used to simulate the operation of bimetallic WD catalysts, demonstrating that an optimal bimetallic catalyst has an acidic pH PZC catalyst matched with the cation-exchange layer and an alkaline pH PZC catalyst matched with the anion-exchange layer. The study provides insight into the operation of BPM WD catalysts and gives direction toward the development of next-generation WD catalysts for optimal BPM performance under water-splitting and related conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Machine Learning Based Cavity Fault Classification and Prediction

We report on the development of machine learning models for classifying C100 superconducting radio frequency (SRF) cavity faults in the Continuous Electron Beam Accelerator Facility (CEBAF) at Jefferson Lab. CEBAF is a continuous-wave recirculating linac utilizing 418 SRF cavities to accelerate electrons up to 12 GeV through 5-passes. Of these, 96 cavities (12 cryomodules) are designed with a digital low-level RF system configured such that a cavity fault triggers waveform recordings of 17 RF signals for each of the eight cavities in the cryomodule. Subject matter experts (SME) can analyze the collected time-series data, identify which of the eight cavities faulted first, and classify the type of fault. This information is used to find trends and strategically deploy mitigations to problematic cryomodules. However, manually labeling the data is laborious and time-consuming. By leveraging machine learning, near real-time – rather than post-mortem – identification of the offending cavity and classification of the fault type has been implemented. We discuss the performance of the ML models during a recent physics run.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

End-to-end differentiable digital twin for the IOTA/FAST facility

As the design complexity of modern accelerators grows, there is more interest in using controllable-fidelity simulations that have fast execution time or can yield additional insights about accelerator state. One notable example of additional information are gradients of physical observables with respect to design parameters produced by differentiable simulations. The IOTA/FAST facility has recently begun a program to implement and experimentally validate an end-to-end digital twin to serve as a virtual accelerator test stand, allowing for rapid prototyping of new software and experiments with minimal beam time costs. In this contribution we will discuss our plans and progress. Specifically, we will cover the selection and benchmarking of both physics and ML codes for linac and ring simulation, the development of generic interfaces between surrogate and physics-based sections, and presenting the control interface as either a deterministic event loop or a fully asynchronous EPICS soft input/output controller. We will also discuss challenges in model calibration and uncertainty quantification, as well as future plans to implement larger proton accelerators like PIPII and Booster.

Kuklev, N. [Fermilab]↗
DOE OSTI2025

Renormalizing two-fermion operators in the SMEFT via supergeometry

We extend the geometric framework of field-space covariance for loop computations, thereby unifying the treatment of scalars, fermions, and gauge bosons in effective field theories. This allows us to derive a manifestly covariant formula for one-loop UV divergences that includes contributions from mixed boson-fermion graphs. The result is expressed in terms of geometric invariants of the field-space supermanifold. As a demonstration of this formula, we compute the renormalization group equations for two-fermion operators at the dimension-eight level in the Standard Model Effective Field Theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗