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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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This software is a client designed to interact with the Superfacility API developed at NERSC. It allows users to easily access the api in python and programmatically interact with the compute resources available at NERSC. Other implementations are ad-hoc and made by our user base, the goal of the project is to encourage more users to adopt the API by making it easier to start building complex HPC workflows.
General Fusion is developing a magnetized target fusion (MTF) approach that involves compressing an initial magnetically confined plasma inside a cavity formed in liquid metal. This approach builds from concepts initially developed under the Linus program at the U.S. Naval Research Laboratory and combines it with advances from compact toroid experiment (CTX) and sustained spheromak plasma experiment (SSPX) in compact toroid plasmas and coaxial Marshall gun systems. Modeling the tokamak during compression is central to designing a successful MTF device. The plasma is formed by coaxial helicity injection in the General Fusion device. Immediately after formation, the plasma has a diverted tokamak configuration with a single null. As the wall moves inwards, the plasma is repelled from the conducting surface and driven inwards by currents induced by its magnetic field in the liquid metal wall. As the liquid metal closes (or bridges) the opening of the coaxial plasma injector, the magnetic field topology alters to remove the null. Due to this, the plasma moves from a diverted to a wall-limited configuration. The liquid metal liner continues to close in and change shape, reducing in radius by a factor of ten at the peak of plasma compression. A model of the MTF plasma must be able to handle this continually varying geometry, and to be predictive, it must faithfully include the real imperfections arising in the process. In this project, we pursued a Monte Carlo approach to closures for MHD by computing kinetic electron trajectories in an MHD plasma background from simulations of GF devices. This requires enhancing the capabilities of the KORC-T code for running large ensembles of kinetic trajectories by porting it to GPU architectures and enabling workflows for large ensembles on OLCF machines. With these capabilities, it is possible to produce a large library of kinetic calculations of electron orbits evolving in plasma configurations spanning the magnetic configurations and plasma density profiles, including non-axisymmetry, arising in the General Fusion’s existing PI3 spherical tokamak device. Using ensembles will capture particles passing a single point in space in a given magnetic configuration, and the entire dataset will cover a range of global magnetic field geometries. By sampling around many starting points, this dataset will capture the spatial dependence of the plasma parameters. From this large dataset, it is possible to produce a reduced model for the kinetic effects not captured in MHD.
This report offers a comprehensive view of data streams currently generated at Pacific Northwest National Laboratory, Idaho National Laboratory, Argonne National Laboratory, Los Alamos National Laboratory, and Oak Ridge National Laboratory set to integrate into the evolving Multi-Dimensional Data Correlation framework at Oak Ridge National Laboratory. Developed by the Advanced Materials and Manufacturing Technologies program, the Multi-Dimensional Data Correlation framework serves as a cutting-edge software to manage data relevant to advanced manufacturing and material behavior in advanced reactors. The report defines data streams, highlights their generation methods and visualization methods both for experimental and computational aspects relevant to the Advanced Materials and Manufacturing Technologies project. A logical next step for this work is to integrate the MDDC framework into PNNL’s, INL’s, ANL’s, LANL’s and ORNL’s fabrication, experimentation, and modelling workflows. This would require setting up the MDDC framework at PNNL, INL, ANL, and LANL and integrating it into the data collection and storage for these different activities.
Point Cloud data from non-optical sensors present challenges in scientific computing in both volume of data and files, even for cloud services environments. As part of the Multi-Mission Algorithm and Analysis Platform (MAAP), a joint open science platform for global biomass modelling, we’ve developed a cloud optimized workflow for using ATL08 (ICESat-2) data as a point cloud. For MAAP, the ATL08 data product is published as Entwine Point Tiles (EPT), allowing users to visualize and query the full extent of this collection interactively without pre-downloading, or preprocessing. The EPT format is a cloud-optimized point cloud data format which re-organizes points into a cloud friendly spatially indexed data structure. MAAP uses AWS S3 to store these point clouds and serves them over OGC specified APIs, 3DTiles for visualization, and WFS for querying. This workflow allows for interactive 3D visualizations in a web browser, including notebook environments and facilitates on the fly subsetting for interactive data exploration, all of which can be applied to other similar sensors.
With increased penetration of subsidized variable renewable energy (VRE) resources and competition from low natural gas prices, existing light water reactor (LWR) nuclear power plants (NPPs) are struggling to remain economically competitive. This work examines the potential economic competitiveness of various thermal energy storage (TES) technologies when coupled directly or indirectly with a NPP. To highlight their relative economic competitiveness, we contrast several energy storage solutions in stochastic dispatch optimization. We leverage data from recent work analyzing a range of TES technologies with varying capital costs, performance, and technology readiness level (TRL) to establish our case. We explore inserting these technologies into an electricity market with existing nuclear generation and large projected variable renewable energy (VRE) penetration. Although these technologies' projected capital costs may make them unlikely candidates in their current state, this analysis demonstrates a high-fidelity techno-economic analysis of energy storage. Furthermore, as the projected cost of energy storage technologies evolves, this analysis sets a precedent for similar future investigations. One region with projected trends that may be unfavorable for existing nuclear capacity is the New York Independent System Operator (NYISO) market. New York state’s baseload generation has been historically provided by fossil-fired and nuclear assets. However, amid economic pressures from subsidized VREs and low natural gas prices, the state has recently deactivated Indian Point nuclear power plant units 2 and 3. Furthermore, the state plans to meet its zero-emission generation target by 2040 by replacing fossil-fired capacity with significant investments in VRE resources like wind and solar photovoltaic (PV) and battery storage. Increased intermittent resource penetration lowers the baseload power requirement, adding further economic pressure to the state’s three remaining NPPs still in operation. With three NPPs still in operation in New York, this work analyzes potential economic benefits to NPPs on the New York grid when directly or indirectly coupled with various TES technologies. This work requires two modeling steps to analyze the potential economic benefits of various system configurations of the TES directly or indirectly coupled with nuclear. First, this analysis leverages capacity expansion modeling by experts at the Electric Power Research Institute (EPRI). Using their deterministic capacity expansion model, U.S. Regional Economy, Greenhouse Gas, and Energy (US-REGEN), EPRI analysts evaluated the capacity and generation evolution of the New York state energy market under four projection scenarios. These four projection scenarios were developed to represent the potential evolution of the capacity and generation in NYISO from 2015 to 2050 under various economic, technology, and policy constraints. The results from these capacity expansion models are then used as boundary conditions in the second modeling step. The second modeling step uses the Holistic Energy Resource Optimization Network (HERON) for a set of stochastic techno-economic analyses (STEAs) to investigate the potential increase in the economic viability of various configurations of the TES. With no current capacity expansion capabilities, HERON takes the data generated from US-REGEN for 2050 to generate synthetic load, solar, and wind data. Then HERON economically optimizes the capacity and dispatch of the various TES configurations. The potential economic benefit is the differential net present value (NPV) of the TES configurations from the no-TES baseline. As a stochastic techno-economic analysis package, HERON introduces uncertainty into the economic metrics, while US-REGEN trades resolution for reduced computational complexity. Using HERON also allows the modeling of direct thermal coupling, a feature not common in capacity and dispatch models. As expected, with high capital costs, the costs of introducing energy storage for all the technologies considered outweighed the potential economic benefit of this strategy for flexible plant operation. The benefit of this analysis is primarily in demonstrating a workflow that examines innovative solutions to increase NPP revenue via TES coupling. HERON’s stochastic capacity and dispatch optimization process used in this work has proven an effective tool in observing and evaluating the impact of introducing storage technologies in a grid energy system.
CrossLink is a novel two-dimensional and three-dimensional geometry and mesh generation software package developed by the Simulation Tools team at Los Alamos National Laboratory. This software represents the third generation of topology-based mesh generation technology developed by the Department of Defense and the Department of Energy with a special focus on complex multi-material hydrodynamic applications, mesh scalability, and high-order element mesh generation. The topology-based meshing approach offered by CrossLink enables users to quickly and easily mesh complex geometries in a repeatable and robust manner. CrossLink’s topology-based meshing approach is well-suited for parametric design studies, parametric design optimization, damage scenario assessment, and iterative design modification (i.e. feature addition and/or removal). CrossLink’s python API allows workflow scripting of the geometry creation and mesh generation process for traceability, repeatability, data provenance, and version control. CrossLink consists of three main components: a graphical user interface (GUI), a geometry creation and mesh generation engine, and a python API that provides a workflow scripting interface to the geometry and meshing functions.
In recent years, artificial intelligence and machine learning (AI/ML) approaches have revolutionized the process of designing new therapeutics, enabling scientists to rapidly respond to emerging threats from various pathogens. A prime example is the SARS-CoV-2 main protease, a key target for the development of antiviral inhibitors. In this study, we employed a novel, integrated approach that combines AI-driven iterative design of inhibitor candidates, screening based on physio-chemical properties and toxicity, physics-based computational modeling of protein-inhibitor interactions, and AI-assisted analysis of Native MS biophysical assay and characterization of designed candidates. Our deep learning 3D-scaffold model, which uses an input scaffold as a starting point, generated tens of thousands of compounds while preserving the key scaffold. To optimize these candidates, we calculated a comprehensive set of 136 descriptors, including both 2D and 3D molecular features, for compounds targeting the SARS-CoV-2 Main protease (Mpro) and a neurodegenerative disease-associated protein, cyclophilin (Cyp). The generated compounds were initially filtered based on their properties and then ranked according to their predicted binding affinity using our automated modeling and ML methods. Experimental validation of the Mpro candidates showing inhibitory activity demonstrates that our workflow can expedite the therapeutic discovery.
Three machine learning techniques (multilayer perceptron, random forest, and Gaussian process) provide fast surrogate models for lower hybrid current drive (LHCD) simulations. A single GENRAY/CQL3D simulation without radial diffusion of fast electrons requires several minutes of wall-clock time to complete, which is acceptable for many purposes, but too slow for integrated modeling and real-time control applications. More accurate simulations with fast electron diffusion are even slower, requiring multiple hours of run time with parallel processing. The machine learning models use a database of 16,000+ GEN-RAY/CQL3D simulations for training, validation, and testing. Latin hypercube sampling methods implemented in πScope ensure that the database covers the range of 9 input parameters (n e0 , T e0 , I p , B t , R 0 , n ∥︀ , Z e f f , V loop , P LHCD ) with sufficient density in all regions of parameter space. The surrogate models reduce the computation time from minutes-hours to ms with high accuracy across the input parameter space. Data-driven surrogate models also allow for solving inverse and “lateral” problems. A surrogate model for the inverse problem maps from a desired current drive or power deposition profile to a set of input parameters that would result in such a profile, while a surrogate model for the lateral problem maps from a measured experimental quantity such as hard x-ray emission to a current drive or power deposition profile. In conclusion, the πScope database creation workflow is flexible and applicable to other RF simulation codes such as TORIC.
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FUN3D, a suite of Computational Fluid Dynamics simulation and design tools developed at the NASA Langley Research Center, has undergone continuous development since the late1980s. It contains a large portion of legacy code. Extending it with new capabilities becomes increasingly difficult. To improve the extensibility and reusability, FUN3D is moving toward component-based development. New features, such as Stabilized Finite Elements, Yoga, and Sparse Linear Algebra Toolkit, are integrated into the system as components. Some existing features such as the Node-Centered Finite Volume Solver, are also being refactored to components. The integration of these components poses new requirements on the development workflow. In this paper, we describe the Continuous Integration of FUN3D to support component-based development, and discuss the tools used, the practices followed, and lessons learned during the transition from the traditional approach.
We present an extension of the SLUSCHI package (Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces) to enable automated diffusion calculations from first-principles molecular dynamics. While the original SLUSCHI workflow was designed for melting temperature estimation via solid-liquid coexistence, we adapt its input and output handling to isolate the volume search stage and generate one production trajectory suitable for diffusion analysis. Post-processing tools parse VASP outputs, compute mean-square displacements (MSD), and extract tracer diffusivities using the Einstein relation with robust error estimates through block averaging. Diagnostic plots, including MSD curves, running slopes, and velocity autocorrelations, are produced automatically to help identify diffusive regimes. The method has been validated through representative case studies: self-diffusion in Al-Cu liquid alloys, sublattice melting in Li7La3Zr2O12 and Er2O3, interstitial oxygen transport in bcc and fcc Fe, and oxygen diffusivity in Fe-O liquids with variable Si and Al contents. Viscosity and diffusivity are linked through the Stokes-Einstein relation, with composition dependence assessed via simple linear mixing. This capability broadens SLUSCHI from melting-point predictions to transport property evaluation, enabling high-throughput, fully first-principles datasets of diffusion coefficients and viscosities across metals and oxides.
PSI4 is a free and open-source ab initio electronic structure program providing implementations of Hartree–Fock, density functional theory, many-body perturbation theory, configuration interaction, density cumulant theory, symmetry-adapted perturbation theory, and coupled-cluster theory. Most of the methods are quite efficient, thanks to density fitting and multi-core parallelism. The program is a hybrid of C++ and Python, and calculations may be run with very simple text files or using the Python API, facilitating post-processing and complex workflows; method developers also have access to most of PSI4 's core functionalities via Python. Job specification may be passed using The Molecular Sciences Software Institute (MolSSI) QCSCHEMA data format, facilitating interoperability. We announce a rewrite of our top-level computation driver, and concomitant adoption of the MolSSI QCARCHIVE INFRASTRUCTURE project, makes the latest version of PSI4 well suited to distributed computation of large numbers of independent tasks. The project has fostered the development of independent software components that may be reused in other quantum chemistry programs.
Grain boundaries (GBs) in two-dimensional (2D) materials often have a profound impact on various material properties from mechanical to optical to electronic, yet predicting all possible GB formations is a challenge. Here, we introduce a workflow based on an evolutionary algorithm for exploring possible GBs formed at a lateral 2D interface. In a departure from conventional genetic algorithm based structure optimization methods, we perform genetic operations in the near interface region that allow us to be computationally efficient. We benchmark our method using graphene, which is a well-studied 2D material with a wide range of point defects. An empirical potential was used as the surrogate of the evolutionary search. More than 11.5 × 106 structures in total were evaluated for 128 GB orientations, and for each orientation, the ten best structures are recorded. A subset of low energy GBs predicted by empirical potential based search was relaxed by first-principles calculations and used to validate the energetic rank order. With the validated formation energy, we rank-ordered the best 128 GB structures and performed a detailed statistical analysis of primitive rings to find the correlation between the ring distribution and the formation energy. We found that for low energy GBs (below 0.5eV/Å), Stone–Wales defects will dominate, while structures with a higher energy (0.5–1.1eV/Å) show an increasing population of heptagons and nine-membered rings to form seven-nine defect pairs. For structures with energy higher than 1.1eV/Å, the percentage of octagons and nine-membered rings increases, which indicates that these two types of rings are not energetically favorable. Our proposed methodology is broadly applicable to explore defective low dimensional materials and represents a powerful tool that enables a systematic search of GBs of lateral interfaces for 2D materials.
The recent development of differentiable simulation codes for particle accelerators has enabled gradient-based workflows that promise finer control and more realistic modeling of accelerator facilities. However, when using reverse-mode automatic differentiation, the memory usage continuously increases during the simulation, and can potentially exceed the available hardware memory - especially when costly space charge computation is included. To study the memory requirements for differentiable simulations, we have implemented space charge in Cheetah, a PyTorch-based beam tracking code that supports reverse-mode differentiation. We find that the memory usage for reverse-mode differentiation grows linearly with the number of macroparticles and cells, and that it is proportional to the number of space charge kicks involved in the simulation. This general scaling can be used to evaluate whether a given differentiable simulation is feasible given hardware memory constraints.
Computational fluid dynamics is now considered to be an indispensable tool for the design and development of scramjet engine components. Unfortunately, the quantification of uncertainties is rarely addressed with anything other than sensitivity studies, so the degree of confidence associated with the numerical results remains exclusively with the subject matter expert that generated them. This practice must be replaced with a formal uncertainty quantification process for computational fluid dynamics to play an expanded role in the system design, development, and flight certification process. Given the limitations of current hypersonic ground test facilities, this expanded role is believed to be a requirement by some in the hypersonics community if scramjet engines are to be given serious consideration as a viable propulsion system. The present effort describes a simple, relatively low cost, nonintrusive approach to uncertainty quantification that includes the basic ingredients required to handle both aleatoric (random) and epistemic (lack of knowledge) sources of uncertainty. The nonintrusive nature of the approach allows the computational fluid dynamicist to perform the uncertainty quantification with the flow solver treated as a "black box". Moreover, a large fraction of the process can be automated, allowing the uncertainty assessment to be readily adapted into the engineering design and development workflow. In the present work, the approach is applied to a model scramjet isolator problem where the desire is to validate turbulence closure models in the presence of uncertainty. In this context, the relevant uncertainty sources are determined and accounted for to allow the analyst to delineate turbulence model-form errors from other sources of uncertainty associated with the simulation of the facility flow.
Modern climate projections lack adequate spatial and temporal resolution due to computational constraints. A consequence is inaccurate and imprecise predictions of critical processes such as storms. Hybrid methods that combine physics with machine learning (ML) have introduced a new generation of higher fidelity climate simulators that can sidestep Moore’s Law by outsourcing compute-hungry, short, high-resolution simulations to ML emulators. However, this hybrid ML-physics simulation approach requires domain-specific treatment and has been inaccessible to MLexperts because of lack of training data and relevant, easy-to-use workflows. Wepresent ClimSim, the largest-ever dataset designed for hybrid ML-physics research. It comprises multi-scale climate simulations, developed by a consortium of climate scientists and ML researchers. It consists of 5.7 billion pairs of multivariate input and output vectors that isolate the influence of locally-nested, high-resolution, high-fidelity physics on a host climate simulator’s macro-scale physical state. The dataset is global in coverage, spans multiple years at high sampling frequency, and is designed such that resulting emulators are compatible with downstream coupling into operational climate simulators. We implement a range of deterministic and stochastic regression baselines to highlight the ML challenges and their scoring. The data (https://huggingface.co/datasets/LEAP/ClimSim_high-res2) and code(https://leap-stc.github.io/ClimSim)arereleasedopenlytosupport the development of hybrid ML-physics and high-fidelity climate simulations for the benefit of science and society.
Inspired by biological neuromorphic computing, artificial neural networks based on crossbar arrays of bilayer tantalum oxide memristors have shown to be promising alternatives to conventional complementary metal-oxide-semiconductor (CMOS) architectures. In order to understand the driving mechanism in these oxide systems, tantalum oxide films are resistively switched by conductive atomic force microscopy (C-AFM), and subsequently imaged by kelvin probe force microscopy (KPFM) and spatially resolved time-of-flight secondary ion mass spectrometry (ToF-SIMS). These workflows enable induction and analysis of the resistive switching mechanism as well as control over the resistively switched region of the film. In this work it is shown that the resistive switching mechanism is driven by both current and electric field effects. Reversible oxygen motion is enabled by applying low (<1 V) electric fields, while high electric fields generate irreversible breakdown of the material (>1 V). Fully understanding oxygen motion and electrical effects in bilayer oxide memristor systems is a fundamental step toward the adoption of memristors as a neuromorphic computing technology.
This Final Technical Report describes our exploratory efforts that combine reticular materials synthesis (hydrolytically robust metal–organic frameworks, MOFs) with AI‑enabled molecular simulations to develop mechanistic, quantitative design rules for recovering lithium and other alkali-metal ions from highly dilute, competitive aqueous resources (e.g., seawater). The central outcome is a joint experimental–computational study of ion uptake in MOF‑808 (Chemical Science, 2025) that quantifies both thermodynamics and kinetics of Li + , Na + , and K + uptake and identifies how pore size, pore hydration state, dehydration penalties, and pore-window transport barriers govern selectivity. Guided by these insights, we synthesized and tested functionalized MOF‑808 and multivariate MOFs incorporating ion-recognition motifs (including carboxylates and crown-ether linkers) and evaluated uptake in synthetic seawater, highlighting framework topology and pore chemistry as levers for improved Li + /Na + discrimination. We also developed transferable simulation models, enhanced-sampling protocols, and automated workflows that enable systematic screening of porous sorbents.