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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 OSTI2020

SAM Plug-in Development (Phase I Final Report)

The DOE Office of Nuclear Energy (NE) has created an extensive set of advanced modeling and simulation tools for nuclear engineering analysis. The advanced capabilities of these newer analysis codes require more in-depth training, skills, and knowledge in order to effectively utilize them for the design, analysis, and licensing of advanced nuclear systems and experiments. A high learning curve for inexperienced users may deter organizations from incorporating these tools into their internal processes. This project involved development of a plug-in to the Symbolic Nuclear Analysis Package (SNAP) for the System Analysis Module (SAM) tool. SAM is an advanced system analysis tool for reactor transient analyses being developed at Argonne National Laboratory under the U.S. DOE Office of Nuclear Energy’s Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. SAM utilizes an object-oriented application framework (MOOSE), and its underlying meshing and finite-element library (libMesh) and linear and non-linear solvers (PETSc), to leverage modern advanced software environments and numerical methods. SNAP provides a highly flexible framework for creating, modifying and documenting input for engineering analysis codes such as SAM as well as extensive functionality for submitting, monitoring, and interacting with the codes through an intuitive graphical user interface (GUI). The common user interface provided by SNAP minimizes the learning curve for engineers starting with a new analysis code and provides an intuitive framework for transitioning between different analysis codes. SNAP provides a powerful but intuitive interface to facilitate access to advanced modeling and simulation tools for inexperienced users. Unlike many “form based” GUI’s, SNAP maps each engineering code’s component input to an internal database which manages all component input parameters along with component interconnections. This level of abstraction permits SNAP to support several advanced capabilities such as renodalization, model validation and consistency checks, embedded documentation, model notebook generation, data ownership and reviewer tracking, and variable assignment for inputs to name a few. SNAP includes a built-in Python interpreter and is interfaced to several commercial and open source packages including CPython, MATLAB/OCTAVE, Microsoft Office, Open Office, and SANDIA’s DAKOTA package which provides Uncertainty Quantification analysis through the SNAP plug-ins. Phase I of this project involved development a fully functional basic SAM plug-in to SNAP. This plug-in provides the ability to import existing models, graphically construct, edit and submit models using SNAP’s extensive functionality.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

SynBio QC Dual Barcode QC (DBC) v1.0

This software was designed as a sequence validation tool for the assembly of synthetic constructs, where the constructs have a high degree of similarity and thus are barcoded prior to the sequencing library prep. It demultiplexes each FASTQ file for each barcode, then analyzes the resulting FASTQ files against a list of reference sequences for that barcode/library, combining the results from eight sequencing libraries to generate a summary, and the files needed to view the results in the Integrative Genomics Viewer (IGV) application for manual verification. This was developed for FASTQ files generated by PacBio sequencing, but could be used on any FASTQ files that do not have paired end reads. It can be used to analyze one - eight libraries at a time. Each construct is independently analyzed with only the sequences with the same barcode, in the same pooled library. Then the results are combined into a user friendly summary. This is used to identify which libraries of pooled sequences contains a perfect match, or fixable match to the reference file. This pipeline uses many freely available open source libraries, the value added is that in our application the steps of the pipeline are defined in Workflow Description Language (WDL) and run through the Cromwell workflow engine in Docker containers, for easy distribution and set up, as well as the user friendly html summary that is generated.

Simirenko, Lisa↗
DOE OSTI2026

PowerAnalytics.jl: User-Centric Power Systems Analysis in Julia

The National Laboratory of the Rockies recently released version 1 of PowerAnalytics.jl, an analysis module for the outputs of its popular open-source electrical power systems modeling platform Sienna. It features an extensible framework - based on the flexible selecting of components, the execution of arbitrary metrics on them, and a familiar DataFrames-based output interface with embedded metadata - to process results in the Sienna style while keeping the interface as simple as possible for non-Julia experts. Here, I describe the package and where it fits into the Sienna ecosystem, how I harnessed user-centered design and Julia features to achieve beginner friendliness without sacrificing performance and expressibility, and what lessons might be drawn from the package's design and implementation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Automatic Qubit Characterization and Gate Optimization with QubiC

As the size and complexity of a quantum computer increases, quantum bit (qubit) characterization and gate optimization become complex and time-consuming tasks. Current calibration techniques require complicated and verbose measurements to tune up qubits and gates, which cannot easily expand to the large-scale quantum systems. We develop a concise and automatic calibration protocol to characterize qubits and optimize gates using QubiC, which is an open source FPGA (field-programmable gate array) based control and measurement system for superconducting quantum information processors. We propose multi-dimensional loss-based optimization of single-qubit gates and full XY-plane measurement method for the two-qubit CNOT gate calibration. We demonstrate the QubiC automatic calibration protocols are capable of delivering high-fidelity gates on the state-of-the-art transmon-type processor operating at the Advanced Quantum Testbed at Lawrence Berkeley National Laboratory. Finally, the single-qubit and two-qubit Clifford gate infidelities measured by randomized benchmarking are of 4.9(1.1) × 10 -4 and 1.4(3) × 10 -2 , respectively.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Improving the performance of medical imaging applications using SYCL

As opposed to the Open Computing Language (OpenCL) programming model, in which host and device codes are generally written in different programming languages, SYCL can combine host and device codes for an application in a type-safe way to improve development productivity and performance portability. Hence, this report shows the experimental results of applying the SYCL programming model to medical imaging applications for a study on performance portability and programming productivity between OpenCL and SYCL. Rodinia is a widely used open-source benchmark suite for heterogeneous computing. We choose two medical imaging applications (Heart Wall and Particle Filter) in the benchmark suite, migrate the OpenCL implementations of the applications to the SYCL implementations, and evaluate their performance and productivity on Intel® microprocessors that contain a central processing unit (CPU) and an integrated graphics processing unit (GPU). The maturing SYCL compilers, which are based on a conformant implementation of the SYCL 1.2.1 Khronos specification, have been actively optimized for Intel® computing platforms. The experimental results are promising in terms of the raw performance and productivity. Although the SYCL implementation of the Heart Wall application does not execute successfully on a CPU, the SYCL implementations of the application can achieve comparable or better performance than the OpenCL implementation on Intel® integrated GPUs. For the Particle Filter application, the performance difference between the SYCL and OpenCL implementations is comparable on the GPUs for most cases, but the SYCL implementations are on average 4X faster than the OpenCL implementations on Intel® Xeon® CPUs. For programming productivity, we arguably use lines of code as a way to measure programming productivity in software. The SYCL programs reduce the lines of code of the OpenCL programs by 52% and 38% for the Heart Wall and Particle Filter, respectively. The results indicate that SYCL is a promising programming model for heterogeneous computing with the maturing compilers. We organize the remainder of the report as follows. Section II introduces the SYCL programming model, compares the major differences between an OpenCL program and a SYCL program, and describes the characteristics of the two applications. Section III describes the SYCL programming model in more details, and shows the SYCL implementation of a kernel function in the Particle Filter application as an example. In Section IV, we evaluate the performance of the applications on the CPUs and GPUs. Section V concludes the report.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

WEC-Sim Wave Energy Converter Simulator

WEC-Sim (Wave Energy Converter SIMulator) is an open-source wave energy converter (WEC) simulation tool. The code is developed in MATLAB/SIMULINK using the multi-body dynamics solver SimMechanics. WEC-Sim has the ability to model devices that are comprised of rigid bodies, power-take-off systems, and mooring systems. Simulations are performed in the time-domain by solving the governing WEC equations of motion in 6 degrees-of-freedom. The WEC-Sim project is funded by the U.S. Department of Energy's Wind and Water Power Technologies Office and the code development effort is a collaboration between the National Renewable Energy Laboratory (NREL) and Sandia National Laboratories (SNL).

13 HYDRO ENERGY↗
DOE OSTI2020

A Model for Evaluating the Configuration and Dispatch of PV Plus Battery Power Plants

An open-source model was developed to optimize energy storage operation for photovoltaic- (PV-) plus-battery systems with AC-coupled and DC-coupled configurations. It includes the ability to use forecast energy prices to optimize battery charge and discharge on a rolling time horizon. The model allows for exploration of different configurations, including capital costs, inverter performance, dispatch flexibility, and capturing otherwise clipped energy for the DC-coupled system. The model can run 20 full years of hourly data in approximately two seconds, allowing comparison of a large number of configurations. We applied the model in a test case demonstrating reduced inverter clipping for DC-coupled systems and yielded slightly higher overall value than AC-coupled systems, with an approximately 2 percent increase in internal rate of return or benefit/cost ratio. Our results show that at current estimated prices for lithium-ion battery systems, large-scale PV-plus-battery plants are economically viable under the right conditions, with the configuration playing a role in system flexibility and performance. This model provides the ability for project developers, industry professionals, and researchers to use readily available software to quickly evaluate and design these systems.

41 EE - Solar Energy Technologies Office (EE-4S)↗
DOE OSTI2018

A program for automatically predicting supramolecular aggregates and its application to urea and porphin [A programme for the automated geometry prediction of supra-molecular aggregates and its application to the examples of urea and porphin]

Not only the molecular structure but also the presence or absence of aggregates determines many properties of organic materials. Theoretical investigation of such aggregates requires the prediction of a suitable set of diverse structures. Here, we present the open–source program EnergyScan for the unbiased prediction of geometrically diverse sets of small aggregates. Its bottom–up approach is complementary to existing ones by performing a detailed scan of an aggregate's potential energy surface, from which diverse local energy minima are selected. We crossvalidate this approach by predicting both literature–known and heretofore unreported geometries of the urea dimer. We also predict a diverse set of dimers of the less intensely studied case of porphin, which we investigate further using quantum chemistry. For several dimers, we find strong deviations from a reference absorption spectrum, which we explain using computed transition densities. Furthermore, this proof of principle clearly shows that EnergyScan successfully predicts aggregates exhibiting large structural and spectral diversity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

AstraAI v1

AstraAI is an open-source, structure-aware AI coding agent designed for large scientific and DOE-HPC codebases such as AMReX-based applications. Unlike general-purpose coding assistants, AstraAI combines retrieval-augmented generation (RAG) with compiler-level Abstract Syntax Tree (AST) analysis to perform precise, scope-constrained code modifications. It identifies exact function spans, enforces locality of edits, and maintains cross-file invariants, enabling deterministic and build-safe transformations in complex C++/GPU environments. AstraAI is intended for developers working on large, evolving HPC frameworks where correctness, reproducibility, and structural integrity are critical. Typical use cases include modifying physics kernels, updating GPU device lambdas, and performing multi-file refactors without breaking compilation or runtime semantics. Compared to conventional LLM-based coding agents - even those with repository access - AstraAI provides structural guarantees rather than free-form text patches. It minimizes unintended diffs, prevents scope drift, preserves formatting and build stability, and reduces structural hallucinations. By integrating compiler tooling directly into the generation loop, AstraAI transforms AI-assisted coding from probabilistic text editing into deterministic, structure-preserving program transformation suitable for mission-critical scientific software.

Natarajan, Mahesh [Lawrence Berkeley National Labo↗
DOE OSTI2022

PetroFit: A Python Package for Computing Petrosian Radii and Fitting Galaxy Light Profiles

PetroFit is an open-source Python package based on Astropy and Photutils that can calculate Petrosian profiles and fit galaxy images. It offers end-to-end tools for making accurate photometric measurements, estimating morphological properties, and fitting 2D models to galaxy images. Petrosian metric radii can be used for model parameter estimation and aperture photometry to provide accurate total fluxes. Correction tools are provided for improving Petrosian radii estimates affected by galaxy morphology. PetroFit also provides tools for sampling Astropy-based models (including custom profiles and multicomponent models) onto image grids and enables point-spread function convolution to account for the effects of seeing. These capabilities provide a robust means of modeling and fitting galaxy light profiles. We have made the PetroFit package publicly available on GitHub (PetroFit/petrofit) and PyPi (pip install petrofit).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Development of an Enhanced Radiation Physics Toolset for Modeling Spectral and Imaging Signatures in the Warm Dense Matter Experiments

Radiative and atomic processes in plasmas play a critical role in a wide variety of high energy density laboratory plasma (HEDLP) experiments. The emission, absorption, and transport of radiation can strongly affect the overall energetics and evolution of such plasmas. In addition, radiation-based diagnostics – including imaging, spectroscopy, and absolute flux measurements – are widely used to determine key features of HEDLPs. To advance our understanding of HEDLP science, it is vital to have high-fidelity computational physics tools that have well-tested radiation physics modeling, and that are readily accessible to researchers in the HEDLP community. Simulations play an extremely important role for planning and designing the experiments, as well as for post-experiment data analysis. Prism Computational Sciences develops software that is used by National Laboratories and universities (including five members of LaserNetUS network). Prominent examples of such research efforts include z-pinch and short-pulse laser experiments designed to study the basic physics of photoionized plasmas and photoionization fronts, as well as their application to astrophysical plasmas. The main effort was dedicated to the development of non-equilibrium equation-of-state (EOS) models within the HELIOS-CR code, a hydrodynamics code with inline collisional-radiative atomic kinetics. Gas cell experiments on Z and Omega demonstrated the importance of non-equilibrium effects on atomic kinetics in photoionized plasmas. Recent proof-of-principle experiments on Omega EP confirmed the advantages of using a short-pulse laser to create an intense radiation drive, leading to additional experiments being proposed. Photoionization front experiments at LLE also emphasizes the importance of radiation and atomic physics. In both studies, HELIOS-CR simulations played a crucial role in computing non-equilibrium opacities and ionization distributions. A newly developed non-LTE EOS model will help addressing possible non-equilibrium effects, on for example specific heat, and their influence in plasma evolution. Prism also implemented support for open-source atomic data generated by the Flexible Atomic Code. This allows researchers to generate custom atomic tables and use them within the complex framework of simulation tools developed by Prism. The ability to use open-source atomic data would be extremely valuable for hydrodynamics and spectroscopic simulations that include high-Z materials, e.g., picosecond x-ray pulse generation experiments. Support for new atomic structures was fully implemented, and the data can be used by all simulation tools developed at Prism: radiation-hydrodynamics, imaging and spectroscopy, EOS and opacity. The development resulted in a significant fidelity enhancement to the simulations tools developed by Prism that are currently used in other cutting-edge experiments including: opacity measurement experiments performed to both understand the basic radiative and atomic properties of plasmas as well as provide data for more accurately modeling the internal structure of the Sun and other stars, high-intensity short-pulse laser experiments performed to develop short-wavelength light sources for use as backlighters and to investigate fast ignition concepts for inertial fusion energy; capsule implosion experiments designed to develop inertial fusion as an energy source, etc.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

TH-CD-201-10: Highly Efficient Synchronized High-Speed Scintillation Camera System for Measuring Proton Range, SOBP and Dose Distributions in a 2D-Plane

Purpose: Proton therapy (PT) delivery is complex and extremely dynamic. Therefore, quality assurance testing is vital, but highly time-consuming. We have developed a High-Speed Scintillation-Camera-System (HS-SCS) for simultaneously measuring multiple beam characteristics. Methods: High-speed camera was placed in a light-tight housing and dual-layer neutron shield. HS-SCS is synchronized with a synchrocyclotron to capture individual proton-beam-pulses (PBPs) at ∼504 frames/sec. The PBPs from synchrocyclotron trigger the HS-SCS to open its shutter for programmed exposure-time. Light emissions within 30×30×5cm3 plastic-scintillator (BC-408) were captured by a CCD-camera as individual images revealing dose-deposition in a 2D-plane with a resolution of 0.7mm for range and SOBP measurements and 1.67mm for profiles. The CCD response as well as signal to noise ratio (SNR) was characterized for varying exposure times, gains for different light intensities using a TV-Optoliner system. Software tools were developed to analyze ∼5000 images to extract different beam parameters. Quenching correction-factors were established by comparing scintillation Bragg-Peaks with water scanned ionization-chamber measurements. Quenching corrected Bragg-peaks were integrated to ascertain proton-beam range (PBR), width of Spared-Out-Bragg-Peak (MOD) and distal.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2021

IGRINS RV: A Precision Radial Velocity Pipeline for IGRINS Using Modified Forward Modeling in the Near-infrared

Application of the radial velocity (RV) technique in the near-infrared is valuable because of the diminished impact of stellar activity at longer wavelengths, making it particularly advantageous for the study of late-type stars but also for solar-type objects. In this paper, we present the IGRINS RV open-source python pipeline for computing infrared RV measurements from reduced spectra taken with IGRINS, an R ≡ λ/Δλ ∼ 45,000 spectrograph with simultaneous coverage of the H band (1.49–1.80 μm) and K band (1.96–2.46 μm). Using a modified forward-modeling technique, we construct high-resolution telluric templates from A0 standard observations on a nightly basis to provide a source of common-path wavelength calibration while mitigating the need to mask or correct for telluric absorption. Telluric standard observations are also used to model the variations in instrumental resolution across the detector, including a yearlong period when the K band was defocused. Without any additional instrument hardware, such as a gas cell or laser frequency comb, we are able to achieve precisions of 26.8 m s{sup −1} in the K band and 31.1 m s{sup −1} in the H band for narrow-line hosts. These precisions are empirically determined by a monitoring campaign of two RV standard stars, as well as the successful retrieval of planet-induced RV signals for both HD 189733 and τ Boo A; furthermore, our results affirm the presence of the Rossiter–McLaughlin effect for HD 189733. The IGRINS RV pipeline extends another important science capability to IGRINS, with publicly available software designed for widespread use.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Evaluation of DUSTRAN Software System for Modeling Chloride Deposition on Steel Canisters

The degradation of steel by stress corrosion cracking (SCC) when exposed to atmospheric conditions for decades is a significant challenge in the fossil fuel and nuclear industries. SCC can occur when corrosive contaminants such as chlorides are deposited on a susceptible material in a tensile stress state. The Nuclear Regulatory Commission has identified chloride-induced SCC as a potential cause for concern in stainless steel used nuclear fuel (UNF) canisters in dry storage. The modeling of contaminant deposition is the first step in predictive multiscale modeling of SCC that is essential to develop mitigation strategies, prioritize inspection, and ensure the integrity and performance of canisters, pipelines, and structural materials. A multiscale simulation approach can be developed to determine the likelihood that a canister would undergo SCC in a certain period of time. This study investigates the potential of DUSTRAN, a dust dispersion modeling system developed by Pacific Northwest National Laboratory, to model the deposition of chloride contaminants from sea salt aerosols on a steel canister. Results from DUSTRAN simulations run with historical meteorological data were compared against measured chloride data at a coastal site in Maine. DUSTRAN’s CALPUFF model tended to simulate concentrations higher than those measured; however, the closest estimations were within the same order of magnitude as the measured values. The decrease in discrepancies between measured and simulated values as the level of abstraction in wind speed decreased suggest that the model is very sensitive to wind speed. However, the influence of other parameters such as the distinction between open-ocean and surf-zone sources needs to be explored further. Deposition values predicted by the DUSTRAN system were not in agreement with concentration values and suggest that the deposition calculations may not fully represent physical processes. Overall, results indicate that with parameter refinement, DUSTRAN has the potential to simulate atmospheric chloride dispersion on steel canisters.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

SciPy 1.0: fundamental algorithms for scientific computing in Python

SciPy is an open-source scientific computing library for the Python programming language. Since its initial release in 2001, SciPy has become a de facto standard for leveraging scientific algorithms in Python, with over 600 unique code contributors, thousands of dependent packages, over 100,000 dependent repositories and millions of downloads per year. In this work, we provide an overview of the capabilities and development practices of SciPy 1.0 and highlight some recent technical developments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

SU-E-P-59: A Graphical Interface for XCAT Phantom Configuration, Generation and Processing

Purpose: To design a comprehensive open-source, publicly available, graphical user interface (GUI) to facilitate the configuration, generation, processing and use of the 4D Extended Cardiac-Torso (XCAT) phantom. Methods: The XCAT phantom includes over 9000 anatomical objects as well as respiratory, cardiac and tumor motion. It is widely used for research studies in medical imaging and radiotherapy. The phantom generation process involves the configuration of a text script to parameterize the geometry, motion, and composition of the whole body and objects within it, and to generate simulated PET or CT images. To avoid the need for manual editing or script writing, our MATLAB-based GUI uses slider controls, drop-down lists, buttons and graphical text input to parameterize and process the phantom. Results: Our GUI can be used to: a) generate parameter files; b) generate the voxelized phantom; c) combine the phantom with a lesion; d) display the phantom; e) produce average and maximum intensity images from the phantom output files; f) incorporate irregular patient breathing patterns; and f) generate DICOM files containing phantom images. The GUI provides local help information using tool-tip strings on the currently selected phantom, minimizing the need for external documentation. The DICOM generation feature is intended to simplify the process of importing the phantom images into radiotherapy treatment planning systems or other clinical software. Conclusion: The GUI simplifies and automates the use of the XCAT phantom for imaging-based research projects in medical imaging or radiotherapy. This has the potential to accelerate research conducted with the XCAT phantom, or to ease the learning curve for new users. This tool does not include the XCAT phantom software itself. We would like to acknowledge funding from MRA, Varian Medical Systems Inc.

60 APPLIED LIFE SCIENCES↗