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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Equilipy: a python package for calculating phase equilibria

The CALPHAD (CALculation of PHAse Diagram) approach (Nigel Saunders & Miodownik, 1998) provides predictions for thermodynamically stable phases in multicomponent-multiphase materials across a wide range of temperatures. Consequently, the CALPHAD calculations became an essential tool in materials and process design (Luo, 2015). Such design tasks frequently require navigating a high-dimensional space due to multiple components involved in the system. This increasing complexity demands high-throughput CALPHAD calculations, especially in the rapidly evolving field of alloy design. In response to the need, we developed Equilipy an open-source Python package designed for calculating phase equilibria of multicomponent-multiphase systems. Equilipy is specifically tailored for high-throughput CALPHAD calculations, offering parallel computations across multiple processors and nodes with the given NPT input conditions namely elemental compositions (N), pressure (P), and temperature (T). Equilipy utilizes the program structure and Gibbs energy functions from the Fortran-based program, Thermochimica (Piro et al., 2013), with incorporating a new Gibbs energy minimization algorithm. This algorithm, originally developed by Capitani and Brown in 1987 (Capitani & Brown, 1987), has been revised and implemented to enhance the stability and performance of calculations. The Fortran codes are precompiled and interfaced with Python via F2PY, ensuring high computation speed. Benchmark tests shown in Figure 1 demonstrate that Equilipy’s computation speed is comparable to those of established commercial software, TC-Python and PanPython. This result highlights its efficiency and potential applications in various scientific and industrial fields.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2006

Distributed Computing Framework for Synthetic Radar Application

We are developing an extensible software framework, in response to Air Force and NASA needs for distributed computing facilities for a variety of radar applications. The objective of this work is to develop a Python based software framework, that is the framework elements of the middleware that allows developers to control processing flow on a grid in a distributed computing environment. Framework architectures to date allow developers to connect processing functions together as interchangeable objects, thereby allowing a data flow graph to be devised for a specific problem to be solved. The Pyre framework, developed at the California Institute of Technology (Caltech), and now being used as the basis for next-generation radar processing at JPL, is a Python-based software framework. We have extended the Pyre framework to include new facilities to deploy processing components as services, including components that monitor and assess the state of the distributed network for eventual real-time control of grid resources.

synthetic aperture radar (SAR)↗
DOE OSTI2025

Pavement condition and climatic data in southeast Texas: A dataset for evaluating flood impacts on pavement performance

Effective pavement maintenance is essential for economic stability, optimal network performance, and roadway safety. Achieving this requires thorough evaluation of pavement conditions, including structural integrity, surface roughness, and distress characteristics. Pavement performance indicators play a critical role in influencing vehicle safety and ride quality. Recent advances have emphasized the use of data-driven modeling to anticipate pavement behavior, with the goal of optimizing resource allocation and refining Maintenance and Rehabilitation (M&R) strategies through accurate condition assessment. A foundational requirement for these modeling efforts is the availability of standardized, high-quality datasets that can support robust and reproducible infrastructure analysis. This data article presents a comprehensive dataset assembled to facilitate pavement performance prediction, with a geographic focus on Southeast Texas, particularly the flood-vulnerable area of Beaumont. The dataset encompasses pavement and traffic attributes, meteorological records, flood simulation outputs, ground deformation measurements, and topographic indices, enabling detailed examination of both load-associated and non-load-associated degradation mechanisms. Data preprocessing was performed using ArcGIS Pro, Microsoft Excel, and Python to ensure consistency and usability in data-driven modeling applications, including machine learning workflows. Key contributions of this dataset include its utility in analyzing the climatic and environmental factors affecting pavement conditions, identifying critical predictive features, and enabling in-depth correlation analysis across diverse variables. By filling existing gaps in input variable selection resources, this dataset supports the development of predictive tools for estimating future maintenance demand and enhancing the resilience of pavement networks in flood-impacted areas. The resource highlights the importance of standardized datasets for advancing pavement management practices and provides a robust foundation for ongoing infrastructure performance modeling.

42 ENGINEERING↗
NASA NTRS2020

Julia Programming Language Benchmark Using a Flight Simulation

Julia is a relatively new computer language that aims to reduce the challenge for mathmodelers to develop fast computer tools and simulations. It potentially combines the ease-of-coding feature of scripting languages (like Python) with the performance of compiled languages (like C++). A key question for Julia application to the simulation domain is, “Can Julia, with its obvious coding simplicity, provide runtime speeds comparable to conventional compiled languages for flight simulation?” A unique combination of existing elements can be employed to address the previous question: Extensively documented object-oriented simulation architecture, Industry standard rocket flight simulation, Separate versions (C++, Java, and Python) already benchmarked.

Sells, Ray↗
DOE OSTI2024

Physics and chemistry from parsimonious representations: image analysis via invariant variational autoencoders

Electron, optical, and scanning probe microscopy methods are generating ever increasing volume of image data containing information on atomic and mesoscale structures and functionalities. This necessitates the development of the machine learning methods for discovery of physical and chemical phenomena from the data, such as manifestations of symmetry breaking phenomena in electron and scanning tunneling microscopy images, or variability of the nanoparticles. Variational autoencoders (VAEs) are emerging as a powerful paradigm for the unsupervised data analysis, allowing to disentangle the factors of variability and discover optimal parsimonious representation. Here, we summarize recent developments in VAEs, covering the basic principles and intuition behind the VAEs. The invariant VAEs are introduced as an approach to accommodate scale and translation invariances present in imaging data and separate known factors of variations from the ones to be discovered. We further describe the opportunities enabled by the control over VAE architecture, including conditional, semi-supervised, and joint VAEs. Several case studies of VAE applications for toy models and experimental datasets in Scanning Transmission Electron Microscopy are discussed, emphasizing the deep connection between VAE and basic physical principles. Python codes and datasets discussed in this article are available at https://github.com/saimani5/VAE-tutorials and can be used by researchers as an application guide when applying these to their own datasets.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

MLtool++ package for machine learning and its applications to materials data

We are developing Mltool++ package of software programs for machine learning (ML). Given the MLtool Python code, we create a faster C++ code with the potential for parallelization. We have extracted materials data from the literature. One dataset contains melting temperatures of stoichiometric 1:1 metallic compounds XZ, composed by elements X={Al, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W} and Z={Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, Au}, and another contains solid-solid symmetry-breaking phase transition temperatures. We studied dependences of temperatures on composition, found several correlations, and parametrized them by analytical functions. Mltool++ package is generic and applicable to any tabulated numeric data.

Pierce M. Pettit↗
NASA NTRS2019

Machine Learning Prototype App For Recognition of Fruits

As the incidence of obesity and associated negative health consequences is rising, it becomes crucial to monitor the dietary choices of individuals. Unfortunately, traditional methods to collect this information involve collecting food frequency questionnaires from individuals using paper. Electronic food trackers have been developed to collect food data, but they require participants to manually label and describe the content of their meals, and which may be difficult for researchers to interpret in a standardized fashion. Machine learning, however, provides an easy and efficient method for both participants and researchers to label food items with standardized descriptions. This project aims to create a prototype phone application that can identify and label photos of apples. This is done by making a machine learning model through Turicreate, a python module, which is then implemented into an iOS app through Xcode and Swift. The modules used in Swift include CoreML and AVFoundation. This machine learning application will be incorporated with a MealLogger phone app that is also under development. The MealLogger app will be used to keep track of participants' calorie intake and other personal details throughout the sleep study. The machine learning model will present several potential identities of the foods found in the photo, and the user will only need to select the correct option. This will be a user-friendly method for participants to easily log their food consumption without the hard work of manually inputting each and every description. Some limitations to this project include the wide variety of food, including those within different cultures. To deal with this, the model will include the most generic food categories, which the participant may select, and produce a drop-down menu of more specific dishes under that specified category, with the option of self-input. Additional questionnaires may be implemented according to the food type selected This will allow the process to be quick and easy, but also specific for the purpose of analysis. The release of the application will require a much longer process, but the machine learning prototype presents a first step toward an application that may change data analysis for researchers interested in collecting food intake from individuals living in the real world.

Food tracker↗
DOE OSTI2025

NEML2: An efficient and modular multiphysics constitutive modeling library for hybrid computing environments

This paper presents NEML2, an open-source, high-performance library developed for constitutive material modeling, designed to support the flexible and modular development of models for complex material behavior. Building on the foundational structure of its predecessor, NEML, the NEML2 library introduces significant improvements, including enhanced vectorization, automatic differentiation, and seamless integration with PyTorch, facilitating the application of machine learning techniques in material simulations. NEML2 provides a C++ backend with Python bindings, enabling users to create custom material models that can be executed efficiently on both CPU and GPU platforms. The library also supports coupling with Multiphysics simulation frameworks like MOOSE, making it suitable for realistic simulations involving coupled physical processes. Rigorous quality assurance through unit and regression testing ensures the reliability of results, while the extensible, user-friendly design encourages collaboration and reproducibility across the scientific community. This paper provides an overview of NEML2’s architecture, core features, and applications, highlighting its impact on accelerating material qualification and advancing computational methods in materials science.

GPU↗
NASA NTRSDate not supplied

ncompare: A Python Package for Comparing netCDF Structures

Earth science researchers and data engineers have a common problem: they often need to compare data files to see what is different between them. A lot of time is spent developing code to test differences. When it comes to comparing multidimensional data file formats like netCDFs (Network Common Data Form), this is particularly challenging and time-consuming, since there is frequently a need to evaluate the differences between dimension sizes, variable structures, and variable attributes, especially for regression testing. Since netCDFs are widely used in Earth science — with climate models, oceanographic or atmospheric reanalyses, and observational data — improved means of evaluating netCDF files can help enable a wide range of applications. We have developed a reusable open source approach through `ncompare`, which is a Python package for comparing netCDF structures [[https://github.com/nasa/ncompare]]. The `ncompare` tool compares the structure of two Network Common Data Form (NetCDF) files at the command line. It facilitates rapid comparisons by generating a formatted display of the matching and non-matching groups, variables, and associated metadata between two NetCDF datasets. The user has the option to colorize the terminal output for ease of viewing, and `ncompare` can optionally save comparison reports in text, comma-separated value (CSV), and/or Microsoft Excel formats. Despite the availability of tools (such as ncmpidiff or nccmp) that compare the values of variables, there was not previously a readily available, Python-based tool for rapid visual comparisons of group and variable structures, attributes, and chunking. `ncompare` was developed at NASA’s Atmospheric Science Data Center (ASDC) and is a collaboration with NASA Openscapes [[https://nasa-openscapes.github.io]] mentors across 11 of NASA’s data centers. Openscapes’ overarching vision is to support scientific researchers using NASA Earthdata as they migrate their workflows to the cloud. Relevant links: - https://github.com/nasa/ncompare - https://github.com/pyOpenSci/software-submission/issues/146 - https://nasa-openscapes.github.io

Daniel Kaufman↗
DOE OSTI2026

IK-Frag: Frag data generator for the PHITS simulation with the inverse kinematic reaction producing a focused neutron beam

IK-Frag has been developed for the creation of the nuclear cross-section data format, which is named frag data and can be used in PHITS, a Monte Carlo simulation code. IK-Frag focuses on the inverse kinematic reactions between a lithium or beryllium ion and a proton target. These reactions achieve naturally collimated neutrons and potentially reduce the necessity of radiation shielding. IK-Frag enables PHITS users to conduct simulations for the inverse kinematic reactions. The present software aims to contribute to future development of the neutron source system using the inverse kinematic reactions.

43 PARTICLE ACCELERATORS↗
NASA NTRSDate not supplied

Trajectory Simulation Using Multi Model Monte Carlo with Python (MXMCPy)

EDL (Entry, Descent and Landing) is the process from a vehicle approaching a surface to landing on it, such as a Mars rover approaching the planet before landing. POST2 (Program to Optimize Simulated Trajectories 2) is Langley’s primary EDL simulation tool and is used NASA-wide for simulations. POST2 can generate highly accurate results by running a precise, but time consuming, Monte Carlo (MC) simulation hundreds or thousands of times. Though POST2 can produce highly accurate results, it can take unrealistic time spans to generate these results, which has created a need to speed up the simulations. The new NASA software MXMCPy offers various ways to speed up the simulations while getting just as precise results. Instead of running high-precision POST2 simulations many times for traditional MC, MXMCPy can run fewer high-precision POST2 simulations and many less precise POST2 simulations and merge the results. MXMCPy contains 30+ different methods which will each suggest different allocations between model precision levels, which result in results of varying precision based on the POST2 simulation. I created Python and Bash code to automate the 5 steps of MXMCPy’s application to POST2. I also tested the precision of traditional Monte Carlo simulations to MXMCPy aided simulations and found that MXMCPy can achieve substantially more precise solutions at the same computer runtime. I learned Test Driven Development (TDD), a software programming workflow which involves writing computer-automated tests before writing the code which is being tested. These tests are ran every time the code is changed and they can find glitches in the code much quicker than a human can. This programming workflow saved me a lot of time because the automated tests could tell me exactly where the code had stopped working. I plan on using this software development method for future academic and professional software projects. I have greatly enjoyed my work at NASA, so I have been applying to NASA internships and Pathways positions. In addition, I plan on applying what I have learned about Test Driven Development to my computer science courses next semester

James Warner↗
NASA NTRSDate not supplied

CEA2022: A Modernization of NASA Glenn’s Software CEA (Chemical Equilibrium with Applications)

The software program “Chemical Equilibrium with Applications” (CEA) is used to solve chemical equilibrium, and compute thermodynamic and transport properties of the resulting mixture, and also has special solvers dedicated to rocket, shock, and detonation problems. We have recently completed a full re-write of CEA with modernization and improvements, called “CEA2022”. In this paper, we will give an overview of CEA2022’s features, and discuss some of the fundamental equations used by CEA2022, as well as the fundamental assumptions, in order to provide users with a complete understanding of the software’s methodology. Several enhancements have been made to the software, including modern software development practices, interface improvements, and additional features. The feature enhancements include: running cases in parallel with thread safe solves, thermodynamic and transport database updates, and allowing for negative and inert reactants. In terms of interface improvements, we have made CEA a reusable library by adding APIs for multiple languages, including Python, Matlab, Excel, Fortran, and C. The subroutine interface allows for integration with other applications, including flow-solver integration (i.e. with CFD). We also compare results between CEA2022 and the previous version (CEA2) as a validation of the new software.

chemical equilibrium↗
DOE OSTI2024

Dispatch Optimization Variable Engine

The Dispatch Optimization Variable Engine (DOVE) is software tool written in python, developed at Idaho National Laboratory (INL) that provides an easily accessible application-programming-interface (API) to performing resource dispatch optimization analysis for integrated energy system (IES) configurations. DOVE is an integral part of the Framework for Optimization of Resources and Economics (FORCE) software suite and is leveraged by codes such as the Holistic Energy Resource Optimization Network (HERON) and the Optimization of Real-Time Capacity Allocation (ORCA). The philosophy behind DOVE is to provide a modular software solution to IES planning and operation by utilizing state-of-the-art algorithms and machine learning. The goal is to accurately capture the dispatching behavior of a complex energy system given varying time-dependent signals for demand and commodity pricing.

McDowell, DylanJ. [Idaho National Laboratory (INL)↗
DOE OSTI2026

Los Alamos National Laboratory R&D Intern

This report details the responsibilities, outcomes, and project details of a summer R&D internship at Los Alamos National Laboratory (LANL). LANL is a multidisciplinary laboratory that focuses on current cutting-edge research in many fields such as national security, engineering, materials science, computational modeling, and advanced manufacturing. The goal of the internship project was to work with lab engineers and resources to develop an energy absorbing structure for high-velocity impact applications. The successful development of this technology and methodology would not only positively impact future project funding but also contribute to the laboratory's commitment to solve national security challenges through simultaneous excellence. Such devices would also support efforts surrounding the research and development of energy absorbing structures and would provide new vital information backed by experimentation. Different computational and modeling methods were used to design these structures, in addition to qualitative background information provided by past literature. The resultant designs were successfully tested, and the test results were successfully quantified. From these results, new computational methods were developed through python programming and modeling to predict ideal materialistic properties for these structures given a sufficiently defined application.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Waveform Simulation Framework: User Manual with Tutorials

This manuscript describes the Waveform Simulation Framework (WSF), a Python-based framework that provides a unified, programmable interface for generating synthetic seismograms for applications such as seismic array design, method development, and special event analysis. WSF standardizes how users define sources, receivers, and velocity models while abstracting simulator-specific configuration details, enabling workflows that are largely independent of the underlying numerical engine. The document provides installation guidance and tutorial-driven examples for three WSF simulator wrappers—WSF PyFK, WSF SW4, and WSF SPECFEM2D—illustrating end-to-end workflows from forward waveform simulation to common post-processing tasks (e.g., visualization and backprojection) using consistent data products (e.g., ObsPy Stream objects and SAC files).

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Lightfall v0.0.1

Lightfall is a desktop application for synchrotron beamline instrument control, data acquisition, and live analysis at the Advanced Light Source (ALS). Built on Python and Qt, it provides a native graphical interface for operating beamline hardware, configuring and executing experimental scans, and visualizing results in real time. Key features include direct integration with EPICS control systems, a built-in electronic logbook, remote beamline access over secure tunnels, and an interprocess communication (IPC) architecture that coordinates with external analysis applications via ZMQ and EPICS process variables. This IPC approach allows Lightfall to orchestrate specialized analysis tools—including GPU-accelerated streaming correlators—without embedding them, avoiding the dependency conflicts common in monolithic scientific software platforms. Compared to prior approaches such as Xi-CAM's plugin-based architecture, Lightfall's design cleanly separates instrument control from domain-specific analysis, enabling feedback-driven acquisition where live analysis results can adjust scan parameters during an experiment. Its native Qt interface provides responsive performance for real-time data visualization that web-based alternatives struggle to match. Lightfall is designed for use by beamline scientists and staff operating synchrotron instruments at national user facilities.

Pandolfi, Ronald [Lawrence Berkeley National Labor↗
DOE OSTI2025

Accelerating Floating-Point Computations with Intel AMX

Intel AMX is a built-in component of recent Intel CPU architectures, first supported by the Intel Sapphire Rapids in 2023, that enables efficient dense matrix multiplications using mixed precision with low-precision data types. The popularity of mixed-precision algorithms has grown recently, primarily due to their use on GPUs to enhance the efficiency of HPC applications, particularly for the training of large language models. The availability of mixed precision on CPUs represents a cost-effective solution for applications where high speed is not critical. This report shows how to use the Intel AMX accelerator through examples in C++ and Python. The examples will focus on mixed-precision floating-point operations obtained by the use of bfloat16 (or BF16) to accelerate code in single precision. We employ a bottom-up methodology, starting from specific register instructions (TMUL operation) to higher-level applications in libraries such as Intel MKL, PyTorch, and TensorFlow, ensuring a comprehensive understanding of the accelerator's potential. Additionally, we provide insights into the expected performance gains when leveraging the accelerator on the Kestrel HPC machine at the National Renewable Energy Laboratory.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

On Finding Black Holes in Photometric Microlensing Surveys

There are expected to be millions of isolated black holes in the galaxy resulting from the deaths of massive stars. Measuring the abundance and properties of this remnant population would shed light on the end stages of stellar evolution and the evolution paths of black hole systems. Detecting isolated black holes is currently only possible via gravitational microlensing, which has so far yielded one definitive detection. The difficulty in finding microlensing black holes lies in having to choose a small subset of events, based on characteristics of their light curves, to allocate expensive and scarce follow-up resources to confirm the identity of the lens. Current methods either rely on simple cuts in parameter space without using the full distribution information or are only effective on small subsets of events. In this paper, we present a new lens classification method. The classifier takes in posterior constraints on light-curve parameters and combines them with a Galactic simulation to estimate the lens class probability. This method is flexible and can be used with any set of microlensing light-curve parameters, making it applicable to large samples of events. We make this classification framework available via the popclass Python package. We apply the classifier to ~10,000 microlensing events from the Optical Gravitational Lensing Experiment survey and find 23 high-probability black hole candidates. Our classifier also suggests that the only known isolated black hole is an observational outlier, according to current Galactic models, and the allocation of astrometric follow-up on this event was a high-risk strategy.

79 ASTRONOMY AND ASTROPHYSICS↗