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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

PyEmittance: A General Python Package for Particle Beam Emittance Measurements With Adaptive Quadrupole Scans [Poster]

We present PyEmittance: a new Python package for general particle beam emittance measurements that offers adaptive quadrupole scans and is designed for robust and flexible integration with Python-based software, with online accelerators, and with simulation software. It is open source software, and can be installed via the command pip install pyemittance.

43 PARTICLE ACCELERATORS↗
NASA NTRS2007

General Mission Analysis Tool (GMAT)

The General Mission Analysis Tool (GMAT) is a space trajectory optimization and mission analysis system developed by NASA and private industry in the spirit of the NASA Mission. GMAT contains new technology and is a testbed for future technology development. The goal of the GMAT project is to develop new space trajectory optimization and mission design technology by working inclusively with ordinary people, universities, businesses, and other government organizations, and to share that technology in an open and unhindered way. GMAT is a free and open source software system licensed under the NASA Open Source Agreement: free for anyone to use in development of new mission concepts or to improve current missions, freely available in source code form for enhancement or further technology development.

Hughes, Steven P.↗
DOE OSTI2023

Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI

The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering (SRO) in complex liquids such as molten salts, slag in metal processing, and electrolytic solutions. Here, the present work implements the MQMQA into the Python based open-source software PyCalphad for thermodynamic calculations. This endeavor facilitates the development of MQMQA-based thermodynamic database with uncertainty quantification (UQ) and propagation (UP) using the open-source software ESPEI. A new database structure based on Extensible Markup Language (XML) is proposed for ESPEI evaluation of MQMQA model parameters. Using the KF-NiF 2 , KCl-NaCl-MgCl 2 , and CaCl 2 -CaF 2 -LiCl-LiF salt systems as examples, we demonstrate the successful implementation of MQMQA in PyCalphad through thermodynamic calculations of Gibbs energy, equilibrium quadruplet fractions, and phase diagram, as well as database development with UQ and UP using ESPEI. Furthermore, as an application of the present implementation, both the LiF–TbF 3 and LiF-HoF 3 systems have been modeled by MQMQA for the first time, which are in good agreement with experiments. The present implementation hence offers an open-source capability for performing CALPHAD modeling for complex liquids with SRO using MQMQA plus a new XML database structure.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Python & Qt, Powerful Tools for Technical Computing

The objective of this presentation is to give a brief overview of Python computer language and Qt for Python which provides an interface to Python for building graphical applications. The Qt language provides a method for rapid programming of Graphical User Interfaces (GUIs) that are highly scalable, robust and platform independent. Both Python and Qt provide a powerful set of tools for Dynamic Analysis which are based on Open-Source software. Many problems and calculations in Structural Dynamics such as Power Spectral Density, Shock Response Spectrum and Vibration Response Spectrum can be easily calculated using these tools. The advantage of using Open-Source software is the ability to create custom graphical user interfaces similar to Matlab without the expense of software licensing and the ability to customize the software to an organization's specific needs. Also, another advantage is the ability to know which algorithms are being used by the GUI, know the numerical limitations and scale to large size data sets. I will end the presentation by demonstrating a Structural Dynamics GUI I created that was designed primarily to interactively analyze Post Flight high speed data provided by the ground station telemetry networks.

Grillo, Vincent↗
DOE OSTI2025

MPACT Safeguards Modeling: FY25 Update

Sandia National Laboratories develops and maintains several open-source software packages to support material accountancy analyses. This includes the Material Accountancy Performance Indicator Toolkit (MAPIT), the Fissile Facility Flow Modeler (F3M) and the Separation and Safeguards Performance Model Library (SSPM-L). MAPIT is responsible for performing statistical safeguards analyses on bulk and itemized data from nuclear fuel cycle facilities and can operate on real or synthetic data. MAPIT is the only open-source software for such analyses. F3M is a library of modules, built in MATLAB Simulink, that contain pre made blocks to represent different generic fuel cycle processes. These blocks can be used together in a modular fashion to represent and simulate nuclear fuel cycle processes with the goal of improving facility-level accountancy during the design phase. F3M is also an open-source library. Finally, the SSPM-L library is a series of completed models built from F3M. The library includes facility models such as a generic PUREX facility and a fuel fabrication facility. The SSPM-L library is not open source, but is available to collaborators with a relevant use case. These tools include modeling and simulation pipelines to simulate nuclear fuel cycle facilities and the underlying software needed to simulate measurement uncertainty and perform statistical analyses. Together, these tools can perform end-to-end nuclear material accountancy analyses. This report documents the various improvements made to these tools in FY25. Specifically, we added new statistical test, new statistical modeling capabilities, new fuel cycle facility models, and launched a new open-source model component library.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Advanced Terrestrial Simulator (ATS) evaluation dataset at 7 catchments across the continental United States

This dataset comprises of the input files and other files required for Advanced Terrestrial Simulator (ATS) simulations at 7 catchments across the continental United States. ATS is an integrated surface-subsurface hydrology model. We include Jupyter notebooks (within scripts folder) for individual catchments showing information (including data sources, river network, soil, geology, landuse types etc.) on preparing the machine readable input files. ATS observation output files are provided in the output folder. Figures and analyses (.xlsx sheets) are also provided. The catchments include, Taylor River Upstream (Colorado); (b) Cossatot River (Arkansas); (c) Panther Creek (Alabama); (d) Little Tennessee River (North Carolina and Georgia); (e) Mayo River (Virginia); (f) Flat Brook (New Jersey); (g) Neversink River headwaters (New York). Readme files are provided inside the directories providing more details. Files types include: .xml, .h5, .xlsx, .png, .ipynb, .py, .nc, .txt. All of the files types can be accessed by open source software, details on software requirements are following: .xml (any text editors including notepad and textedit), .h5 (in python using hdf libraries), .xlsx (WPS Office Spreadsheets, OpenOffice Calc, LibreOffice Calc, Microsoft Office etc.), .png (any image viewer), .ipynb (Jupyter notebook), .py (any text editors including notepad and textedit), .nc (using python or other open source software).

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2011

Multidisciplinary Tool for Systems Analysis of Planetary Entry, Descent, and Landing

Systems analysis of a planetary entry (SAPE), descent, and landing (EDL) is a multidisciplinary activity in nature. SAPE improves the performance of the systems analysis team by automating and streamlining the process, and this improvement can reduce the errors that stem from manual data transfer among discipline experts. SAPE is a multidisciplinary tool for systems analysis of planetary EDL for Venus, Earth, Mars, Jupiter, Saturn, Uranus, Neptune, and Titan. It performs EDL systems analysis for any planet, operates cross-platform (i.e., Windows, Mac, and Linux operating systems), uses existing software components and open-source software to avoid software licensing issues, performs low-fidelity systems analysis in one hour on a computer that is comparable to an average laptop, and keeps discipline experts in the analysis loop. SAPE uses Python, a platform-independent, open-source language, for integration and for the user interface. Development has relied heavily on the object-oriented programming capabilities that are available in Python. Modules are provided to interface with commercial and government off-the-shelf software components (e.g., thermal protection systems and finite-element analysis). SAPE currently includes the following analysis modules: geometry, trajectory, aerodynamics, aerothermal, thermal protection system, and interface for structural sizing.

Samareh, Jamshid A.↗
DOE OSTI2025

Multiscale Nuclear-Electronic Orbital Quantum Dynamics in Complex Environments

Many renewable energy conversion processes rely on the movement of protons as well as electrons through either electrocatalysis or photoexcitation. The simulation of such processes requires a quantum mechanical description of coupled nuclear-electronic dynamics in a solvent or heterogeneous chemical environment. The overall objective of this project is the development of theoretical and computational capabilities for simulating nuclear-electronic quantum dynamics in complex environments and the creation of high-performance, open-source software. This multiscale framework will enable simulations of the real-time dynamics of nonequilibrium excited state proton-coupled electron transfer, quantum decoherence, vibronic energy transfer, and ultrafast radiolysis, as well as their associated time-resolved multidimensional spectroscopies. An important outcome of this project will be a sustainable, reusable, and interoperable open-source software ecosystem. This software will be designed for emerging exascale and future national leadership computers. Another key outcome will be a multiscale quantum dynamics method and software enabling simulations of nonequilibrium nuclear-electronic quantum dynamics in complex environments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

CMS Experience with Adoption of the Community supported DD4hep Toolkit

DD4hep is an open-source software toolkit that provides comprehensive and complete generic detector descriptions for high energy physics (HEP) detectors. The Compact Muon Solenoid collaboration (CMS) has recently evaluated and adopted DD4hep to replace its custom detector description software. CMS has demanding software requirements as a very large, longrunning experiment that must support legacy geometries and study many possible upgraded detector designs of a constantly evolving detector that will be taking data for many years to come. CMS has chosen DD4hep since it is a high-quality, community-supported solution that will benefit from continuing modernization and maintenance. This presentation will discuss the issues of DD4hep adoption, the advantages and disadvantages of the various design choices, performance results, and the integration of the plugin systems from CMS and Gaudi, another open-source software framework. Recommendations about DD4hep based upon the CMS use cases will also be presented.

Vuosalo, Carl↗
DOE OSTI2022

PowerGridworld: A Framework for Multi-Agent Reinforcement Learning in Power Systems: Preprint

We present the PowerGridworld software package to provide users with a light-weight, modular, and customizable framework for creating power systems-focused, multi-agent gym environments that readily integrate with existing training frameworks for reinforcement learning (RL). While many frameworks exist for training multi-agent (MA) RL policies, none exist to rapidly prototype and develop the environments themselves, especially in the context of heterogeneous (composite, multi-device) power systems where power flow solutions are required to define grid-level variables and costs. PowerGridworld is an open-source software package that helps to fill this gap. To highlight PowerGridworld's key features, we present two case studies and demonstrate learning multi-agent RL policies using both OpenAI's MADDPG and RLLib's PPO algorithms where, in both cases, at least some subset of agents incorporate elements of the power flow solution at each time step as part of their reward (negative cost) structures.

MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Review of TEAMER Awards for WEC-Sim Support: Preprint

Testing Expertise and Access for Marine Energy Research (TEAMER) is a U.S. Department of Energy Water Power Technologies Office sponsored program, overseen by the Pacific Ocean Energy Trust, which aims to advance the state of marine energy technologies. The program connects technology developers with experts at U.S. facilities, including numerical modeling and analysis facilities, like WEC-Sim. The WEC-Sim facility is supported by the WEC-Sim development team at Sandia National Laboratories and the National Renewable Energy Laboratory. WEC-Sim (Wave Energy Converter SIMulator) is an open-source software for simulating wave energy converters. WEC-Sim can model the multi-body dynamics of devices comprised of bodies, joints, power take-off systems, and mooring systems. Since TEAMER's first round of support in 2020, there have been eighteen TEAMER awards focused on numerical model development in WEC-Sim. TEAMER awards for WEC-Sim support have modeled a wide range of wave energy converter archetypes, including point absorbers, attenuators, oscillating water columns, and many other novel architectures. A wide variety of studies have been conducted, leading to important insights for TEAMER partners and software improvements for WECSim. This article highlights several successful WEC-Sim TEAMER awards. The awards described herein include TEAMER recipients Ocean Motion Technologies, AquaHarmonics, iProTech, East Carolina University, Virginia Tech, Maiden Wave Energy, and the University of Massachusetts Dartmouth. The awards of these seven partners contain a wide range of investigations and cover the creation of baseline hydrodynamic models, PTO modeling, geometry optimization in both boundary element methods and WECSim, and model tuning and validation.

industry support↗
DOE OSTI2020

ONIX: An open-source depletion code

Open Source software enables innovative, community-based software development. ONIX brings this concept to the field of depletion calculations. It is an open-source depletion software to be used for nuclear reactor simulations, for fissile material production analysis as well as for nuclear arms control applications. ONIX provides a module to solve the depletion equation using a Chebyshev Rational Approximation Method. For the generation of one-group cross sections, it includes a coupling interface for the open-source neutron transport code, OpenMC, as well as a module to read pre-computed values in a stand-alone mode. ONIX has special features to optimize nuclear data libraries, to update isomeric branching ratio during burnup, and to support automation of simulations for nuclear archaeology. In conclusion, ONIX has been validated against results from numerical and experimental benchmarks, and its results agree with other methods within expected error ranges.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Foundations of machine learning for low-temperature plasmas: methods and case studies

Abstract Machine learning (ML) and artificial intelligence have proven to be an invaluable tool in tackling a vast array of scientific, engineering, and societal problems. The main drivers behind the recent proliferation of ML in practically all aspects of science and technology can be attributed to: (a) improved data acquisition and inexpensive data storage; (b) exponential growth in computing power; and (c) availability of open-source software and resources that have made the use of state-of-the-art ML algorithms widely accessible. The impact of ML on the field of low-temperature plasmas (LTPs) could be particularly significant in the emerging applications that involve plasma treatment of complex interfaces in areas ranging from the manufacture of microelectronics and processing of quantum materials, to the LTP-driven electrification of the chemical industry, and to medicine and biotechnology. This is primarily due to the complex and poorly-understood nature of the plasma-surface interactions in these applications that pose unique challenges to the modeling, diagnostics, and predictive control of LTPs. As the use of ML is becoming more prevalent, it is increasingly paramount for the LTP community to be able to critically analyze and assess the concepts and techniques behind data-driven approaches. To this end, the goal of this paper is to provide a tutorial overview of some of the widely-used ML methods that can be useful, amongst others, for discovering and correlating patterns in the data that may be otherwise impractical to decipher by human intuition alone, for learning multivariable nonlinear data-driven prediction models that are capable of describing the complex behavior of plasma interacting with interfaces, and for guiding the design of experiments to explore the parameter space of plasma-assisted processes in a systematic and resource-efficient manner. We illustrate the utility of various supervised, unsupervised and active learning methods using LTP datasets consisting of commonly-available, information-rich measurements (e.g. optical emission spectra, current–voltage characteristics, scanning electron microscope images, infrared surface temperature measurements, Fourier transform infrared spectra). All the ML demonstrations presented in this paper are carried out using open-source software; the datasets and codes are made publicly available. The FAIR guiding principles for scientific data management and stewardship can accelerate the adoption and development of ML in the LTP community.

Physics↗
DOE OSTI2020

Fluidization of Group A Glass Particles: Experiments and Preliminary Validation

This work is aimed at providing reliable high-quality data from fluidization experiments. Geldart Group A glass beads are used as bed material. The fluidizing medium is air at atmospheric pressure which enters the system at 40% relative humidity. The air inlet velocity is varied over a broad range from 2 U mf to 26 U mf , where the minimum fluidization velocity, U mf , is 0.608 cm/s. There is not a significant change in the mean values of differential pressure; however, there are noticeable trends in their standard deviation values. Preliminary validation studies are performed using the open-source software Multiphase Flow with Interphase eXchanges (MFiX) developed by the National Energy Technology Laboratory (NETL). The results from Eulerian-Eulerian (MFiX-TFM, two-fluid model) and Eulerian-Lagrangian (MFiX-PIC, particle-in-cell) formulations are compared. The work presented in this report highlights the applicability of MFiX-PIC for large-scale applications, and reveals that PIC simulation offers a suitable alternative to TFM simulation when effects due to multiple components or polydispersity are significant. PIC modeling provides a readily extendible framework for such systems. However, PIC models do rely on an empirical closure for inter-particle stress. Some solution discrepancies were evident in MFiX-PIC predictions which require further analysis. As such, the study underlines the need for a systematic approach to quantify the sources of numerical uncertainty within the PIC model. However, even with known empiricism, MFiX-PIC has demonstrated considerable potential in analyzing gas-solid systems. The results obtained are encouraging and warrant further investigation to improve the predictive capability of MFiX-PIC.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Picking an Open Source License at LLNL: Guidance and Recommendations from the Computing Directorate

Science and innovation are at the core of LLNL’s mission, and open source software is a vehicle by which LLNL innovations reach the scientific community, the nation, and the world. It also serves as a vehicle for building collaborations, publicizing our capabilities, and attracting new employees. Over half of the software produced by LLNL is open source, and open source licenses are the legal tools that allow our software to be used widely. Choosing an appropriate license can be difficult, but it can be even more difficult to change licenses after your software has amassed a significant number of contributors, so it is important understand the potentially subtle implications of your license choice. This document provides a set of recommendations for the busy and uninitiated. They are not set in stone (there are always exceptions). Our goal is to provide default choices that align best with LLNL’s mission, along with a high-level rationale.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2019

The Chronus Quantum software package

The Chronus Quantum (ChronusQ) software package is an open source software infrastructure which targets the solution of challenging problems that arise in ab initio electronic structure theory. Special emphasis is placed on the consistent treatment of time dependence and spin in the electronic wave function, as well as the inclusion of relativistic effects in said treatments. In addition, ChronusQ provides support for the inclusion of uniform finite magnetic fields as external perturbations through the use of gauge-including atomic orbitals. ChronusQ is a parallel electronic structure code written in modern C++ which utilizes both message passing implementation and shared memory (OpenMP) parallelism. In addition to the examination of the current state of code base itself, a discussion regarding ongoing developments and developer contributions will also be provided.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗