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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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DOE OSTI2024

Implementing Ordinary Differential Equation Solvers in Rust Programming Language for Modeling Vehicle Powertrain Systems: Preprint

Efficient and accurate ordinary differential equation (ODE) solvers are necessary for powertrain and vehicle dynamics modeling. However, current commercial ODE solvers can be financially prohibitive, leading to a need for accessible, effective, open-source ODE solvers designed for powertrain modeling. Rust is a compiled programming language that has the potential to be used for fast and easy-to-use powertrain models, given its exceptional computational performance, robust package ecosystem, and short time required for modelers to become proficient. However, of the three commonly used (>3,000 downloads) packages in Rust with ODE solver capabilities, only one has more than four numerical methods implemented, and none are designed specifically for modeling physical systems. Therefore, the goal of the Differential Equation System Solver (DESS) was to implement accurate ODE solvers in Rust designed for the component-based problems often seen in powertrain modeling. DESS is a text-based software package that provides a flexible framework for building and solving systems of ODEs. This allows DESS to be included as a dependency for automotive powertrain models that require a variety of solvers and solver configurations. Seven explicit ODE solver methods have been implemented in DESS: Euler’s, Heun’s, midpoint, Ralston’s, classic Runge-Kutta, Bogacki-Shampine, and Cash-Karp. These represent five fixed-step methods and two adaptive-step methods. This paper shows that the solver implementations increase accuracy and computational efficiency compared to Euler's method when modeling a system of three thermal masses in Rust. DESS also includes features designed for modeling component-based physical systems. Users can define relationships between nodes in their system, which the package then translates into a system of equations, leading to simpler and more intuitive code. In the case of a three-thermal-mass system, the user can specify node thermal properties (e.g., thermal capacitance), how nodes are interconnected, and thermal conductance between nodes rather than providing a system of equations. The core contribution from this work is an open-source, text-based Rust package with ODE solvers for automotive powertrain modeling to support cost-free, fast, and accurate simulation.

ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Facile Integration of Robots into Experimental Orchestration at Scientific User Facilities

Integration of robots into scientific user facilities, such as the National Synchrotron Light Source II, improves their efficiency and capacity. Many such facilities use the opensource Bluesky project for experimental control and orchestration. However, there remains an open challenge in deploying robotic solutions at these facilities that are reconfigurable, extensible, and compatible with pre-existing software infrastructure. Herein, we introduce a framework that uses the Robotic Operating System 2 (ROS2) and Bluesky to provide extensible robotic applications, while working under the operational constraints of a large-scale user facility. We demonstrated this framework by integrating a robotic arm to pick and place a sample holder at a beamline, recording a 90% repeatability rate. This provides the groundwork for further new robotics applications at large-scale scientific user facilities that depend on Bluesky.

36 MATERIALS SCIENCE↗

NASA NTRS2018

Innovative Development of a Cross-Center Timeline Planning Tool

The Payload Operations Integration Center (POIC) at Marshall Space Flight Center (MSFC) supports planning, coordination and scheduling of science activities for the International Space Station (ISS) in coordination with other NASA centers, international partners, and payload developers. The ability to efficiently plan and re-plan in response to change is critical to the flight planning teams. With the achievement of supporting a fourth crew member aboard the ISS and an increasing amount of payload science activities, came the need for a dynamic, more efficient way of building timeline planning reports that could be readily updated as fast as payload science plans could change. This paper addresses software architecture considerations in the successful cross-center development of an automated planning tool with multiple data sources. It also discusses the practical implementation of a time-boxed, hybrid Agile Software Development (ASD) approach to deliver customer-driven value despite changing requirements with respect to low-Earth orbit operational planning activities. The goal of this paper is to open discussion with members of the international community and trade effective strategies for cross-center architectural and customer-developer driven collaborations, to support increasing utilization of planning and conducting science activities in space.

Pedoto, Ramon W.↗

NASA NTRS2019

Formalizing and Analyzing Requirements with FRET

Formal verification and simulation are powerful tools to validate requirements against complex systems. Requirements are developed in early stages of the software lifecycle and are typically written in ambiguous natural language. There is a gap between such requirements and formal notations that can be used by verification tools, and lack of support for proper association of requirements with software artifacts for verification. We propose to write requirements in an intuitive, structured natural language with formal semantics, and to support formalization and model/code verification as a smooth, well-integrated process. To this end, we have developed an end-to-end, open source requirements analysis framework that checks Simulink models against requirements written structured natural language.

Mavridou, Anastasia↗

NASA NTRS2020

Bridging the Gap Between Requirements and Model Analysis : Evaluation on Ten Cyber-Physical Challenge Problems

Formal verfication and simulation are powerful tools to validate requirements against complex systems. [Problem] Requirements are developed in early stages of the software lifecycle and are typically written in ambiguous natural language. There is a gap between such requirements and formal notations that can be used by verification tools, and lack of support for proper association of requirements with software artifacts for verification. [Principal idea] We propose to write requirements in an intuitive, structured natural language with formal semantics, and to support formalization and model/code verification as a smooth, well-integrated process. [Contribution] We have developed an end-to-end, open source requirements analysis framework that checks Simulink models against requirements written in structured natural language. Our framework is built in the Formal Requirements Elicitation Tool (fret); we use fret's requirements language named fretish, and formalization of fretish requirements in temporal logics. Our proposed framework contributes the following features: 1) automatic extraction of Simulink model information and association of fretish requirements with target model signals and components; 2) translation of temporal logic formulas into synchronous dataflow cocospec specifications as well as Simulink monitors, to be used by verification tools; we establish correctness of our translation through extensive automated testing; 3) interpretation of counterexamples produced by verification tools back at requirements level. These features support a tight integration and feedback loop between high level requirements and their analysis. We demonstrate our approach on a major case study: the Ten Lockheed Martin Cyber-Physical, aerospace-inspired challenge problems.

Mavridou, Anastasia↗

DOE OSTI2024

A Generic and Multifunctional Electromagnetic Transient Model for Grid-Following Inverters

This paper presents a generic and multifunctional electromagnetic transient (EMT) dynamic model of grid-following (GFL) inverter-based resources (IBRs) using the PSCAD software platform. The features of the model include flexibility in selecting various types and combinations of DC sources covering photovoltaic modules, battery modules, and ideal DC-source modules as well as flexibility in selecting either switching or averaged models of the inverter. This model also covers exhaustive lists of controller algorithm, including open-loop/closed-loop PQ dispatch control, DC voltage and AC terminal voltage control, and conventional current control designed in the dq-domain, the ..alpha....beta.. -domain, and the positive-/negative-sequence domain. Moreover, this model is equipped with flexibility in selecting various types of current-limiting schemes, including saturation-based and latching-based current limiters, and anti-windup protection. Also, the EMT model is agnostic to the MVA rating and is suitable for interfacing transmission systems by complying with IEEE Std. 2800. The generality in the power circuits and the multifunctional options in the operation and control of the developed EMT model make it suitable for both academia and industry to study various power system aspects, including, but not limited to, the fault behavior of GFL IBRs, the impacts on the protection system, and the transient stability of a system interfaced with large numbers of GFL IBRs.

integrated circuit modeling↗

DOE OSTI2026

KBKit: A Python Toolkit for Kirkwood–Buff Theory from Molecular Dynamics

Thermodynamic properties of liquid mixtures govern processes that range from drug delivery to energy storage, yet extracting these properties from molecular simulations remains challenging. Kirkwood–Buff (KB) theory offers a rigorous route by linking microscopic pair distribution functions to macroscopic free energies, but practical use of the theory has been hindered by two obstacles: (i) the long simulations needed to obtain well-converged Kirkwood-Buff integrals (KBIs) and (ii) the specialized corrections required to translate finite-size data to the thermodynamic limit. $\texttt{KBKit}$ is an open-source Python package that removes these barriers. It automatically computes KBIs and derived thermodynamic quantities from GROMACS input files, applies state-of-the-art finite-size corrections, and provides built-in diagnostic tools to quantify statistical uncertainty. Written with modern software-engineering practices—continuous integration, extensive unit testing, and thorough documentation—$\texttt{KBKit}$ is both reliable and easy to extend. By condensing complex KBI analysis into a few intuitive commands, $\texttt{KBKit}$ enables researchers to incorporate KB theory into routine simulation workflows and accelerate the discovery of solution-phase thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2001

Code Sharing and Collaboration: Experiences From the Scientist's Expert Assistant Project and Their Relevance to the Virtual Observatory

In the Virtual Observatory (VO), software tools will perform the functions that have traditionally been performed by physical observatories and their instruments. These tools will not be adjuncts to VO functionality but will make up the very core of the VO. Consequently, the tradition of observatory and system independent tools serving a small user base is not valid for the VO. For the VO to succeed, we must improve software collaboration and code sharing between projects and groups. A significant goal of the Scientist's Expert Assistant (SEA) project has been promoting effective collaboration and code sharing among groups. During the past three years, the SEA project has been developing prototypes for new observation planning software tools and strategies. Initially funded by the Next Generation Space Telescope, parts of the SEA code have since been adopted by the Space Telescope Science Institute. SEA has also supplied code for the SIRTF (Space Infrared Telescope Facility) planning tools, and the JSky Open Source Java library. The potential benefits of sharing code are clear. The recipient gains functionality for considerably less cost. The provider gains additional developers working with their code. If enough users groups adopt a set of common code and tools, de facto standards can emerge (as demonstrated by the success of the FITS standard). Code sharing also raises a number of challenges related to the management of the code. In this talk, we will review our experiences with SEA--both successes and failures, and offer some lessons learned that might promote further successes in collaboration and re-use.

Korathkar, Anuradha↗

DOE OSTI2026

Multi-system analysis of offshore geologic carbon storage: a review of open-source data science solutions

Geologic carbon storage projects are maturing worldwide and the footprint of deployment in the offshore is expanding. At present, there are ten projects in operation or that have been completed, more than 50 in construction and development, and dozens of characterization studies completed or underway. Offshore geologic carbon storage offers potential benefits over onshore geologic carbon storage. These offshore projects are generally remote in location, distant from population centers, and avoid complicated pore space rights while having abundant prospective storage potential. Some offshore fields targeted for carbon storage have comparatively fewer prior borehole penetrations except for areas that have been explored for petroleum production, minimizing potential issues such as pressure interference and infrastructure impacts. Yet offshore geologic carbon storage projects face distinctive technical and economic challenges, such as seafloor geohazards (e.g., seabed instability), expensive maritime transport, and meteorological-oceanographic conditions that can damage infrastructure and impact operations. Analytical capabilities and improved computational speeds have advanced engineering, earth and energy sciences in the wake of the arrival of modern data science over the last decade. These advancements have created an opportunity for integrated, multi-systems modeling approaches utilizing artificial intelligence and machine learning that are no longer limited by computational issues. Analytical tools developed alongside this advancement in data science can be leveraged to calibrate the potential advantages and challenges of carbon storage operations in the offshore. New methods and approaches that incorporate data science to analyze multiple aspects of engineered and natural systems can provide insights that complement the characterization and onsite engineering that traditional commercial and operational software addresses. These new methods and approaches can potentially improve the outcome of energy operations and carbon storage. Providing multi-system, science-driven data analytics enhances the knowledge base that offshore developers, operators, and regulatory bodies may draw from to improve offshore site selection and operational efficiency. Here, we provide a brief synopsis of geologic carbon storage efforts to date, an overview of the engineered and natural systems involved in offshore geologic carbon storage, and a review of publicly available, open-source, offshore and/or carbon storage related data- and science-driven tools developed by 2010 or later that are suitable for screening and assessing regions for offshore geologic carbon storage.

artificial intelligence↗

NASA NTRS2007

JavaGenes Molecular Evolution

JavaGenes is a general-purpose, evolutionary software system written in Java. It implements several versions of a genetic algorithm, simulated annealing, stochastic hill climbing, and other search techniques. This software has been used to evolve molecules, atomic force field parameters, digital circuits, Earth Observing Satellite schedules, and antennas. This version differs from version 0.7.28 in that it includes the molecule evolution code and other improvements. Except for the antenna code, JaveGenes is available for NASA Open Source distribution.

Lohn, Jason↗

DOE OSTI2025

An Open-Source Python Package for CFD Solution Verification

Informed decision-making using computational fluid dynamics (CFD) results requires quantifying the errors and uncertainties of a simulation. Verification, validation, and uncertainty quantification (VVUQ) methods were developed to address this need and have matured. However, these VVUQ analyses are often non-trivial and require CFD analysts and practitioners to have specific skill sets. This has led to the uneven adoption of VVUQ analyses, in part, based on the availability of software tools to aid CFD analysts and practitioners. Solution verification, a procedure to evaluate the accuracy of a simulation by estimating potential errors arising from the computational model and computing the uncertainties without comparing to results from a physical system, is one of the lagging VVUQ analyses as the absence of software has forced CFD analysts and practitioners to develop their own codes or piece together incomplete software from across the internet. This work presents an opensource Python package, CFDverify, to lower the barrier of entry and fill in the technological gap in solution verification. CFDverify also provides a streamlined framework to remove some potential errors in post-processing CFD results. The hope is that CFDverify can improve the quality and quantity of CFD solution verification in scientific and research studies and attract interest in developing a communal tool. This paper describes the design, features, and an example use of CFDverify.

Weinmeister, Justin [ORNL] (ORCID:0000000160090237↗

DOE OSTI2025

MARIE: A Python-Based Framework for Comprehensive Fuel Recycling Modeling

One of the most pressing challenges to the continued deployment of nuclear energy systems is in the ultimate management and disposition of discharged fuel assemblies. While reprocessing and recovery of valuable materials from UNF assemblies has been considered as part of an overall strategy for minimization of the volume of reactor-based wastes to be managed, the deployment of commercial-scale reprocessing facilities presents an enormous economic challenge. The MARIE software package has been developed as a means of confronting this challenge. Representing components of a generic fuel reprocessing operation as individual physical processes, MARIE is designed as a modular framework intended to allow for analysis and cost-optimization for a hypothetical reprocessing facility while realistically accounting for the physical characteristics of the used fuel source term, such as decay heat, activity, and radiation dose (informing corresponding shielding requirements). Capabilities supported by MARIE include head-end operations such as fuel shearing, voloxidation, and dissolution; generic solvent extraction operations informed by available open-literature data; a suite of unit operations intended to represent electrochemical processing of used fuel assemblies (i.e., oxide reduction, electrorefining, and electrowinning); and finally, accounting for both costs and physical features of discharged waste streams, which can be used to inform follow-on analyses such as the feasibility of deep-borehole disposal of HLW. This paper presents an overview of the MARIE software capabilities, including how individual unit operations are implemented to enable a larger-scale optimization of a hypothetical reprocessing operation on aspects such as cost and recovery of valuable materials.

Skutnik, Steve [ORNL] (ORCID:000000016441135X)↗

NASA NTRS2011

Open Collaboration: A Problem Solving Strategy That Is Redefining NASA's Innovative Spirit

In 2010, NASA?s Space Life Sciences Directorate announced the successful results from pilot experiments with open innovation methodologies. Specifically, utilization of internet based external crowd sourcing platforms to solve challenging problems in human health and performance related to the future of spaceflight. The follow-up to this success was an internal crowd sourcing pilot program entitled NASA@work, which was supported by the InnoCentive@work software platform. The objective of the NASA@work pilot was to connect the collective knowledge of individuals from all areas within the NASA organization via a private web based environment. The platform provided a venue for NASA Challenge Owners, those looking for solutions or new ideas, to pose challenges to internal solvers, those within NASA with the skill and desire to create solutions. The pilot was launched in 57 days, a record for InnoCentive and NASA, and ran for three months with a total of 20 challenges posted Agency wide. The NASA@work pilot attracted over 6000 participants throughout NASA with a total of 183 contributing solvers for the 20 challenges posted. At the time of the pilot?s closure, solvers provided viable solutions and ideas for 17 of the 20 posted challenges. The solver community provided feedback on the pilot describing it as a barrier breaking activity, conveying that there was a satisfaction associated with helping co-workers, that it was "fun" to think about problems outside normal work boundaries, and it was nice to learn what challenges others were facing across the agency. The results and the feedback from the solver community have demonstrated the power and utility of an internal collaboration tool, such as NASA@work.

Rando, Cynthia M.↗

NASA NTRS2002

SIM testbed 3 real-time control software

SIM System Testbed 3 (STB3) features three optical interferometers sharing a common baseline, as a dynamic representation of the SIM instrument. An artificial star feeding the interferometers is installed on a separate optics bench. All three interferometers use photons captured by avalanche photo diodes (APDs) to measure the position and quality of fringes, and additional pointing precision is achieved by fast steering mirrors (FSMs) that keep the star images centered on the beam combining optics using a CCD camera. Each interferometer uses internal metrology to measure changes in its optical pathlength. External metrology beams measure changes in the baseline vector. This system acquires and tracks white light fringes with one interferometer, while the other two acquire and track laser light fringes representing the bright guide stars that will be used by SIM. The white light source represents a dim star that cannot supply enough photons for the Science interferometer to lock onto fringes in closed-loop mode; instead it operates open-loop, using pathlength corrections fed to it from the two guide interferometers and the external metrology subsystem to reject disturbances and maintain the fringes. This tracking mode is known as Pathlength Feed Forward (PFF). The precise real-time behavior required to achieve this result is implemented by a complex set of interacting software control loops. This paper describes how these loops take advantage of the benefits of the RTC Core architecture, and how they work together to accomplish STB3's objectives.

interferometry↗

DOE OSTI2024

via-wind (A Visual Impact Assessment Tool for Wind Turbines) [SWR-24-87]

Via-wind is an open-source tool for conducting visual impact assessments for wind turbines. It combines geographic information system (GIS) and 3D simulation methods to account for the key factors driving the visual impact of installed wind turbines, including distance, viewing angle, turbine orientation, visual exposure, and the cumulative effects of multiple turbines. This software is optimized for use in high-performance computing environments to enable large scale (e.g., country-wide) analysis, but can also be run on a single server or personal computer. For more information, please see the related journal article: https://www.sciencedirect.com/science/article/pii/S0306261924021846

Lopez, Anthony↗

DOE OSTI2024

Inspecta Technical Report

Sandia National Laboratories (SNL) is in the process of creating Inspecta (International Nuclear Safeguards Personal Examination and Containment Tracking Assistant), an Artificial Intelligence (AI)-powered smart digital assistant (SDA) with robotic capabilities, aimed at enhancing the effectiveness, efficiency, and safety of international nuclear safeguards inspections. This innovative tool is designed to assist inspectors on-site by supporting or automating tasks that are typically mundane, hazardous, or susceptible to errors. In 2021, the development team established the specifications for Inspecta by analyzing International Atomic Energy Agency (IAEA) documents and consulting with former IAEA inspectors and subject matter experts. This process involved aligning in-field inspection tasks with existing commercial or open-source technologies to outline a roadmap for the initial prototype of Inspecta, while also identifying areas needing further research and development. From 2022 – 2024, the focus has shifted to integrating a critical inspection activity, the examination of seals, into an early version of Inspecta. This has involved developing both the software and hardware capabilities necessary for this task. This report outlines the ongoing advancements in Inspecta's functionalities, specifically those supporting the seal examination process.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Inspecta Technical Report

Sandia National Laboratories (SNL) has developed Inspecta (International Nuclear Safeguards Personal Examination and Containment Tracking Assistant), an AI-powered smart digital assistant (SDA) equipped with robotic capabilities. This innovative tool aims to enhance the effectiveness, efficiency, and safety of international nuclear safeguards inspections. Inspecta is designed to assist inspectors on-site by supporting or automating tasks that are often mundane, hazardous, or prone to errors. In 2021, the development team established the specifications for Inspecta by thoroughly analyzing International Atomic Energy Agency (IAEA) documents and consulting with former IAEA inspectors and subject matter experts. This process involved aligning in-field inspection tasks with existing commercial and open-source technologies, thereby creating a roadmap for the initial prototype of Inspecta and identifying areas requiring further research and development. From 2022 to 2025, the focus shifted to integrating a critical inspection activity—the examination of seals—into an early version of Inspecta. This phase has involved the development of both software and hardware capabilities essential for this task. This report outlines the advancements in Inspecta’s functionalities, particularly those that support the seal examination process.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

DOE OSTI2026

A Generic and Multifunctional Electromagnetic Transient Model for Grid-Following Inverters

This article presents a generic and multi-functional electromagnetic transient (EMT) dynamic model of grid following (GFL) inverter-based resource (IBR) using the PSCAD software platform. The features of the developed model includes the flexibility in selecting various types and combinations of DC sources covering PV modules, battery modules, ideal DC source module, as well as flexibility in selecting either switched or averaged model of inverter. This model also covers exhaustive lists of controller logic covering open-loop/closed-loop PQ dispatch control, DC voltage and AC terminal voltage control along with the conventional current control designed in dq-domain, ate- domain and positive-negative sequence domain. Moreover, this model is equipped with the flexibility in selecting various types of current limiting schemes that includes saturation-based as well as latching-based current limiter, anti-windup protection. Moreover, the EMT model is agnostic to the MVA rating and is suitable for interfacing transmission systems by being complaint with the IEEE Std. 2800. The generality in the power circuits and the multi-functional options in operation and control of the developed EMT model makes it suitable for both academia and industry to study various power system aspects not limited to but such as fault behavior of GFL IBR and impacts on protection system, transient stability of a system interfaced with large number of GFL IBRs etc.

14 SOLAR ENERGY↗