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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Myna

The additive manufacturing (AM) community has been developing digital factory tools over the past decade to better leverage the multi-modal process data coming out of the advanced manufacturing process. As a result, numerous databases of additive manufacturing process data exist in the literature and in the archival storage of disparate research groups. While some efforts have been made to create a standard ontology for storing and sharing AM data, in practice a variety of data structures are used to store AM build data, even within a single institution. This causes many problems for maintainability and extensibility when attempting to integrate computational modeling tools with experimental data to either validate models or to provide further insight into results and trends. Myna is a Python-based framework that aims to decrease the effort needed to connect individual computational models to the variety of AM process data that exist in different research groups and institutions. This type of software is sometimes referred to as "middleware" or “glueware,” in that it connects disparate databases and applications into a single computational ecosystem. Instead of maintaining unique interfaces between each application and each database, developers can create a single interface from each application to Myna and thereby gain access to the implemented database connections. Similarly, developing a database connection in Myna provides access to the developed simulation applications. This framework greatly simplifies the maintainability of model applications that rely on experimental data. Using external simulation tools, users will also be able to run pre-configured workflows using the built-in workflow manager. Several examples of input files are provided with Myna for different workflows, including melt pool geometry predictions and detailed melt pool and solidification microstructure predictions.

Knapp, GerryL. [Oak Ridge National Laboratory (ORN↗
DOE OSTI2026

Pumpchart v1.0.0

Pumpchart is a graphical tool that plots the state of a hydraulic system overlayed on a pump curve and system curve. It assists with determining the optimal performance of the system. One advantage of Pumpchart over other softwares is that it is integrated with the Grafana dashboarding software, so that data can be plotted in real-time for instant operator feedback. It is intended to be used at NERSC to monitor the performance of our cooling water pumps.

Venture, Nicholas [Lawrence Berkeley National Labo↗
DOE OSTI2025

AdditiveFOAM: A Continuum Multiphysics Code for Additive Manufacturing

AdditiveFOAM is a computational framework that simulates transport phenomena in Additive Manufacturing (AM) processes. It is built on OpenFOAM (Weller et al., 1998), the leading free, open-source software package for computational fluid dynamics (CFD). OpenFOAM offers an extensible platform for solving complex multiphysics problems using state-of-the-art finite volume methods. AdditiveFOAM leverages these capabilities to develop specialized tools aimed at addressing challenges in AM processing. Metal additive manufacturing, also known as metal 3D printing, is an advanced manufacturing technique that creates physical parts from a three-dimensional (3D) digital model by melting metal powder or wire feedstock. A significant area of research in metal AM focuses on process planning to mitigate anomalous features during printing that are deleterious to part performance (e.g., porosity and cracking), as well as controlling localized microstructure and material properties. Given the high costs and substantial time requirements associated with experimental methods for qualifying new materials and processes, there is a compelling incentive for researchers to utilize advanced computational simulations. In this context, AdditiveFOAM offers a simulation framework to better understand undesirable features in printing, thereby enhancing process planning and reducing the reliance on labor-intensive experimental campaigns.

Coleman, John [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2025

RE+Microgrid Conference Presentation

Conference presentation about Idaho National Laboratory tools for damage prediction and resilience, along with an overview of microgrid capabilities.

Grid↗
DOE OSTI2025

Electromagnetic Transient Simulation of Photovoltaic Inverter Using Implicit-Explicit Solver

This paper introduces the implementation of electromagnetic transient (EMT) simulations of a photovoltaic (PV) inverter module using the Implicit-Explicit (ImEx) solver in the Suite of Nonlinear and Differential/Algebraic Equation Solvers (SUNDIALS). This study demonstrates the effectiveness of the ImEx solver in overcoming the challenges inherent in simulating the complex dynamics of PV inverter modules. Furthermore, using SUNDIALS’ ImEx solver module ARKODE for EMT simulation automates key aspects of the process, such as numerical integration, providing substantial benefits including enhanced consistency, faster implementation, reduced human error, and the capability to handle the complexities of advanced numerical integration. By conducting comparative simulations with an implicit method used in commercial software, the research showcases the ImEx solver’s capability in achieving high accuracy and reliability. Results indicate that leveraging the ImEx approach significantly enhances modeling fidelity and reduces simulation setup times, offering a promising tool for the EMT analysis of PV inverter systems in power electronics-dominated power grids.

Choi, Jongchan [ORNL] (ORCID:000000025952455X)↗
DOE OSTI2025

SLIA Reference Architecture Models

The SLIA Reference Architecture Models project, sponsored by the DOE CESER Energy CyberSense Program (Oct 2024–Sep 2025), advanced LLNL’s PySCES simulation tool to better support CyTRICS Prioritization and Initial Risk Assessment (PIRA) reference architectures. Key achievements include enhancements to the PySCES transmission substation facility model, expanded asset coverage, and enhancements to the PySCES code base. Software improvements reduced code complexity, migrated PySCES to Python version 3.11, introduced an object-oriented design, and added a schema database for easier updates and validation. New features support device criticality assessments and a more precise parametric simulation mode. Remaining gaps include model validation, workflow limitations, Monte Carlo convergence issues, full device criticality metric implementation, model fidelity, and general software improvements. Continued development is recommended to address these gaps and fully align PySCES with CyTRICS PIRA requirements.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Tools for unbinned unfolding

Machine learning has enabled differential cross section measurements that are not discretized. Going beyond the traditional histogram-based paradigm, these unbinned unfolding methods are rapidly being integrated into experimental workflows. Here, in order to enable widespread adaptation and standardization, we develop methods, benchmarks, and software for unbinned unfolding. For methodology, we demonstrate the utility of boosted decision trees for unfolding with a relatively small number of high-level features. This complements state-of-the-art deep learning models capable of unfolding the full phase space. To benchmark unbinned unfolding methods, we develop an extension of existing dataset to include acceptance effects, a necessary challenge for real measurements. Additionally, we directly compare binned and unbinned methods using discretized inputs for the latter in order to control for the binning itself. Lastly, we have assembled two software packages for the OmniFold unbinned unfolding method that should serve as the starting point for any future analyses using this technique. One package is based on the widely-used RooUnfold framework and the other is a standalone package available through the Python Package Index (PyPI).

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

OPET Firmware (Open PV Electrical Tool Firmware) [SWR-25-43]

The main application of OPET is long term performance measurements of PV devices in field or under controlled environmental conditions. This repository contains everything relating to the firmware of the OPET device including source code. If you are looking for the hardware or control software repositories, links are below: https://github.com/NREL/opet-hardware https://github.com/NREL/opet-control

McDanold, Byron [National Renewable Energy Laborat↗
DOE OSTI2025

Python Library for Monte Carlo Simulations with Ab Initio and Machine-Learned Interatomic Potentials

There is a growing need in the simulation community for software that provides a transparent, reproducible, usable, and extensible (TRUE) Monte Carlo (MC) simulation framework employing energies from ab initio methods and machine-learning interatomic potentials (MLIPs). We introduce a Python library (ASE-MC) that adds Monte Carlo functionality to the Atomic Simulation Environment (ASE) package. Now, we can combine the powerful tools used to build systems and perform ab initio and MLIP in ASE with MC simulation algorithms to sample the configurational space with a concise Python script. After presenting the design philosophy, we demonstrate the flexibility of our approach using selected examples. These example simulations include liquid water described with a message-passing MLIP in the canonical and isothermal–isobaric ensembles, sampling the characteristic dihedral angle of biphenyl and comparing an MLIP to first-principles calculations, and a grand canonical Monte Carlo simulation of ammonia adsorption on Pt(111). These examples showcase the main features of the software, which include flexibility in the choice of ab initio or MLIP engine, ab initio or MLIP grand canonical MC with cavity bias insertions and deletions, the ability to add custom MC moves to the move set, and how users can condense complex MC workflows into a single Python script. Finally, this library serves as a framework for reproducible Monte Carlo simulations, facilitating easy reproduction of the work and application to new systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

New developments and verification of fusion blanket simulation capabilities in the MOOSE framework

Multiphysics modeling capabilities have a crucial role to play in the accelerated deployment of fusion energy. To that end, we developed new multiphysics fusion blanket simulation capabilities in the Multiphysics Object-Oriented Simulation Environment (MOOSE). Firstly, we expanded on the existing capabilities of the previously published work, by coupling 3D tritium transport modeling capabilities using the Tritium Migration Analysis Program, version 8 (TMAP8) to an existing tool including thermal hydraulics, fully three-dimensional (3D) heat transfer, and loosely coupled neutronics analysis. Secondly, we performed a thorough verification of the new capabilities and increased testing code coverage to meet MOOSE’s software quality standards. The MOOSE framework follows a strict software quality assurance plan to be Nuclear Quality Assurance, Level 1 compliant. The new multiphysics fusion blanket simulation capabilities are now held to the same standard. Thirdly, to demonstrate MOOSE’s new fusion blanket modeling capabilities, we performed a fully integrated, multiphysics simulation of a 3D solid ceramic breeder blanket design. This proof-of-concept simulation provides the temperature and tritium distribution across the blanket. In conclusion, the combined efforts towards software quality and the development of multiphysics coupling capabilities provide an effective and reliable framework for modeling solid ceramic fusion blankets using MOOSE.

modeling and simulation↗
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↗
DOE OSTI2026

EDXplorer: A Utility for APA Analysis

The automated particle analysis (APA) method of scanning electron microscopy (SEM) energy dispersive X-ray spectroscopy (EDS/EDX) is a useful tool for analyzing the elemental and morphological data of particulate samples. Often, such datasets have many thousands of particles, and it can be difficult to sift through the data to find meaningful trends. EDXplorer is a software utility for processing APA data. They enable the user to easily load data and determine the important components and aspects of the datasets using a powerful and versatile library of data plotting functions, mainly centered around scatter plots and histograms. These programs are intended to fill a void in the data processing of data from certain instruments, where often the user must rely on their own code or other software that is not user-friendly. EDXplorer is intended as a general plotting utility for browsing through data and discovering data trends.

Moseley, Duncan [ORNL] (ORCID:0000000343518347)↗
DOE OSTI2024

Developing Multiphysics, Integrated, High-Fidelity, Massively Parallel Computational Capabilities for Fusion Applications Using MOOSE

As the need for fusion as a clean, sustainable, and abundant energy source grows internationally, so does the need for multiphysics, computational tools to model, study, and predict the complex interactions between plasma, materials, and engineering processes. These tools have a crucial role to play in solving scientific and engineering challenges and accelerating fusion energy deployment. To address these needs, modeling capabilities should enable massively parallel, multiphysics, fully integrated high-fidelity simulations of fusion systems. Additional attributes, such as being open source and modular while maintaining high software quality assurance standards will maximize impact by ensuring accessibility for all and wide acceptance, rapid expansion and development, as well as reliability, efficiency, and robustness. In this paper, we describe how the Multiphysics Object-Oriented Simulation Environment (MOOSE) framework, which has a track record of success in the fission space thanks to the attributes listed above, can be leveraged in the fusion energy field. We highlight key successes of the MOOSE application in the fission space and describe how MOOSE has been and is being applied to fusion applications in the United States---e.g., Tritium Migration Analysis Program, version 8 (TMAP8), MOOSE Fusion Module, Fusion ENergy Integrated multiphys-X (FENIX)---and the United Kingdom---e.g., AURORA, Achlys, Apollo. These efforts aim to establish a suite of tools that can be further extended to accelerate fusion energy deployment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

RCSB protein data Bank: Next‐generation advanced search for exploration of experimental structures and computed structure models

Abstract The Protein Data Bank (PDB), established in 1971, is the primary global, open‐access archive for experimentally determined 3D macromolecular structures (proteins, RNA, DNA). The research‐focused RCSB.org web‐portal provides access to these data alongside more than one million machine‐learning‐predicted structure models, greatly expanding the available structural landscape. Rapid growth of both experimental and computational structures has increased the need for powerful yet accessible search tools that serve a broad and diverse scientific community. Herein, we describe a redesigned RCSB Protein Data Bank RCSB.org Advanced Search capability that supports intuitive discovery of 3D structures through a unified interface. This interface integrates annotation‐, sequence‐, and 3D structure‐based searches, embeds an interactive 3D viewer, and incorporates curated biological knowledge, such as catalytic site definitions from Mechanism and Catalytic Site Atlas and ligand‐guided structural motifs, for constructing geometry‐driven queries. A new Chemical Search tool allows definition of chemical queries via an integrated drawing tool or standard identifiers, seamlessly combining them with annotation filters. By allowing query definition directly within spatial and chemical contexts, these search interfaces reduce the need for detailed knowledge of residue numbering, chain identifiers, or external cheminformatics software. This capability enables efficient exploration of structures, chemical diversity, and structure–function relationships across all life domains. The redesigned interfaces can be accessed directly at rcsb.org/search/advanced for Advanced Search and rcsb.org/search/chemical for Chemical Search.

Rose, Yana [Research Collaboratory for Structural ↗
DOE OSTI2024

Continuous thermostat setpoint monitoring and correction (Thermostat setpoint correction) v1.0

The Continuous Thermostat Setpoint Monitoring and Correction software is a set of fault detection and correction algorithms that can be implemented in thermostats with two-way OpenAPIs. It is written in the Python language. The algorithms aim to detect the most common and impactful efficiency problems associated with thermostat setpoints - overly aggressive heating or cooling setpoints, incorrect schedules/setbacks, and overly narrow deadbands. These algorithms can automatically detect faults, and implement associated corrective actions to bring the system back to a state of efficient operation. The algorithms can run remotely in the cloud, and directly implemented by connected thermostat manufacturers, or by third party service providers. The software enables a lightweight cost-effective energy management strategy for HVAC systems. The solution is specially viable for small and medium sized commercial buildings, where a full scale building automation system and fault detection and diagnostic tools are often unavailable.

Granderson, Jessica↗
DOE OSTI2024

Evaluating a Commercial Dynamic Line Rating Software with the National PMU Dataset

To accelerate the development of data-driven applications for power systems, the Department of Energy (DOE) supported the collection and curation of a synchrophasor dataset spanning two years of observations from transmission utilities across the US. This National PMU Dataset (NPDS) was anonymized and distributed to awardees of a DOE research grant under nondisclosure agreements (NDAs) but has also been retained at PNNL to enable further research. Agreements with data contributors prevent the data from being shared outside the organization. However, establishing a blind research validation methodology is envisioned to maximize the value proposition of the NPDS. In this validation strategy, researchers may share algorithms/software (potentially as executables to protect intellectual property) with PNNL, and PNNL will share feedback about the software’s performance on subsets of the NPDS. Such a blind methodology ensures that sensitive information about critical infrastructure remains protected, but the value of the NPDS can be extended to research beyond PNNL. Through iterative feedback, the algorithms may be tweaked to address real-world artifacts. As the NPDS data is temporally and geographically diverse, it may capture features absent in smaller datasets used during the development of the algorithm under test. This report presents lessons learned from applying the blind validation methodology to LineID™, a synchrophasor-based dynamic line rating software developed by Topolonet Corporation. Improvements made to the software through iterative feedback, limitations of the validation methodology, as well as how the limitations of the NPDS affected the evaluation process are discussed. Observations indicate that the proposed validation methodology can be valuable for evaluating other tools in the future.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Sierra/SD – Its2Sierra – User’s Manual – 5.28

Incrementally updated theory documents associated with new software release. The Integrated Tiger Series (ITS) generates a database containing energy deposition data. This data, when stored on an Exodus file, is not typically suitable for analysis within Sierra Mechanics for finite element analysis. The its2sierra tool maps data from the ITS database to the Sierra database. This document provides information on the usage of its2sierra.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Visualizing a Vulnerability: Its Connections to Hardware and Software

All Hazards Analysis (AHA) is a framework developed by Idaho National Laboratory that provides capabilities to collect, store, analyze, and visualize critical infrastructure information. A core function of AHA is its ability to simulate faults or outages in networks of infrastructure originating from a plethora of causes, ranging from natural disasters to cyberattacks. AHA utilizes Hardware and Software Bills of Material (HBOM and SBOM, respectively) along with Known Exploited Vulnerabilities (KEVs) to document the potential attack vectors for each piece of infrastructure. The objective of this contribution to AHA was to create a visualization tool that could capture the small details held in each individual artifact as well as preserve the large-scale connections that link them together to aid threat modeling.

58 GEOSCIENCES↗