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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
NASA NTRS2011

TAMU: a new space mission operations paradigm

The Transferable, Adaptable, Modular and Upgradeable (TAMU) Flight Production Process (FPP) is a model-centric System of System (SoS) framework which cuts across multiple organizations and their associated facilities, that are, in the most general case, in geographically diverse locations, to develop the architecture and associated workflow processes for a broad range of mission operations. Further, TAMU FPP envisions the simulation, automatic execution and re-planning of orchestrated workflow processes as they become operational. This paper provides the vision for the TAMU FPP paradigm. This includes a complete, coherent technique, process and tool set that result in an infrastructure that can be used for full lifecycle design and decision making during any flight production process. A flight production process is the process of developing all products that are necessary for flight.

Meshkat, Leila↗
DOE OSTI2020

The Data Foundry: Secure Collaboration for the Geothermal Industry: Preprint

The Data Foundry provides secure, cloud-based storage and universal access to digital information, enabling the greater geothermal industry to collaborate seamlessly with the Department of Energy (DOE), national labs, universities, and private organizations. Originally developed to support the EGS Collab project, the Data Foundry has been expanded to support FORGE, EDGE, and other DOE-funded projects, some collaborative, some private, by providing each project with a secure space and the ability to fine-tune individual access controls. In response to user feedback, it now also features improved integration with DOE’s Geothermal Data Repository (GDR), to provide a clear and convenient pathway from collaboration to publication, and to register collaborative data projects with well-known data registries like Data.gov and the National Geothermal Data System (NGDS). This paper will explore how recent concerns raised by data-centric, proprietary projects have informed development on the Data Foundry and highlight improvements designed to streamline workflows, improve access control, and promote the timely dissemination of information to the geothermal industry.

Data Foundry↗
DOE OSTI2020

Numerical Validation of an Algorithm for Combined Soiling and Degradation Analysis of Photovoltaic Systems

We describe and demonstrate an open-source algorithm for simultaneously quantifying degradation and soiling of photovoltaic (PV) systems from energy-production time series data. The new analysis is based on year-on-year degradation rate analysis combined with stochastic rate and recovery soiling analysis. The algorithm is designed to fit into the workflow provided by RdTools, a Python module maintained by NREL and collaboratively developed with the community, which provides a framework and functions for degradation and loss-factor analysis of PV field data. We demonstrate the method on numerically simulated PV data sets and show that it reduces the root-mean-square error of the P50 degradation rate estimate when soiling is present.

14 SOLAR ENERGY↗
DOE OSTI2025

High-throughput computational framework for high-order anharmonic thermal transport in cubic and tetragonal crystals

Accurate first-principles prediction of lattice thermal conductivity (κL) remains challenging in identifying materials with extreme thermal behavior. While the harmonic approximation with three-phonon scattering (HA + 3ph) is now routine, reliable κL prediction often requires higher-order anharmonic effects, including self-consistent phonon renormalization, three- and four-phonon scattering, and off-diagonal heat flux (SCPH + 3, 4ph + OD). We present a state-of-the-art high-throughput workflow that unifies these effects and apply it to 773 cubic and tetragonal crystals spanning diverse chemistries and structures. From 562 dynamically stable compounds, we assess the hierarchical impacts of higher-order anharmonicity. For around 60% of materials, HA + 3ph predictions closely match those from SCPH + 3, 4ph + OD. SCPH generally increases κ L , by over 8 times in extreme cases, whereas four-phonon scattering universally suppresses κ L , sometimes to 15% of the HA + 3ph value. Off-diagonal contributions are negligible in high-κ L systems but can rival diagonal terms in highly anharmonic low-κ L compounds. We highlight four case studies, Rb 2 TlAlH 6 , Cu 3 VSe 4 , CuBr, and KTlCl 4 , that exhibit distinct extreme behaviors. This work delivers not only a robust workflow for high-fidelity κL dataset but also a quantitative framework to determine when higher-order effects are essential. The hierarchy of κ L results, from the HA + 3ph to SCPH + 3, 4ph + OD level, offers a scalable, interpretable route to discovering next-generation extreme thermal materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Supervisory Control and Data Acquisition for Electrochemical Separation Experimentation

The Python-based program is a laboratory automation tool designed to control and monitor electrochemical systems. The tool was developed for capacitive deionization (CDI) experiments, but it can be used for any system that requires controlled voltage or current segments and multi-parameter monitoring. The program integrates hardware components to run user-defined experimental parameters, providing operational control of a programmable power supply, peristaltic pump, and data acquisition devices. Currently, the program is structured with a workflow that includes an initialization (or pre-run) phase, a main loop, and a post-experiment stabilization (or post-run) phase. The initialization phase prepares and stabilizes the cell, ensuring that the electrodes and solution reach a baseline state before the experiment begins. The main loop consists of multiple voltage segments that repeat, controlling the experiment while recording key parameters such as time, voltage, current, pH, and conductivity. Finally, the post-experiment stabilization phase allows the system to stabilize after the experiment, returning the cell and solution to equilibrium conditions before ending the sequence. The program is designed with four variations, each tailored to different experimental needs. All variations include both the initialization and post-experiment stabilization stages, which run for a set amount of time, voltage, current, and flow rate before and after the main experiment block. The main loop runs for a set number of cycles, as defined by the user input, and each cycle is composed of 2 or 4 segments. The 4 program variations are described as follows: Program 1: The main program includes 2 segments. Each segment is defined to have a set duration, flow rate, voltage, and current. This program measures conductivity, flow rate, voltage, and current. Program 2: The main program expands Program 1 to include 4 segments. Each segment has a specified duration, flow rate, voltage, and current. Like Program 1, it measures conductivity, flow rate, voltage, and current. Program 3: The main program consists of 2 segments, each defined by time, flow rate, voltage, and current. In addition to conductivity, flow rate, voltage, and current, Program 3 collects pH and temperature data through a 4-channel data acquisition device. Program 4: This program independently controls two channels of a multi-channel power supply simultaneously. While conductivity can only be measured for one cell at a time, the dual-channel control makes it possible to operate two cells simultaneously under different voltage/current conditions. The main program includes 2 segments.For each program, all measurements are automatically logged and integrated into a single Excel output file. Data are displayed in numerical format and plotted, both in real time, to track system performance. A key feature of the program is its ability to synchronize all outputs so that every measurement shares a single timestamp, ensuring accurate alignment of voltage, current, pH, conductivity, and pH data.By combining hardware control, real-time monitoring, and unified data collection, this program significantly reduces manual workload and minimizes errors, making it a reliable platform for researchers, engineers, and laboratory technicians conducting CDI experiments, among other electrochemical tests.

Valentino, Lauren [Argonne National Laboratory (AN↗
NASA NTRS2010

Employing Geodatabases for Planetary Mapping Conduct - Requirements, Concepts and Solutions

Planetary geologic mapping has become complex in terms of merging and co-registering a variety of different datasets for analysis and mapping. But it has also become more convenient when it comes to conducting actual (geoscientific) mapping with the help of desktop Geographic Information Systems (GIS). The complexity and variety of data, however, are major issues that need to be taken care of in order to provide mappers with a consistent and easy-to-use mapping basis. Furthermore, a high degree of functionality and interoperability of various commercial and open-source GIS and remote sensing applications allow mappers to organize map data, map components and attribute data in a more sophisticated and intuitional way when compared to workflows 15 years ago. Integration of mapping results of different groups becomes an awkward task as each mapper follows his/her own style, especially if mapping conduct is not coordinated and organized programmatically. Problems of data homogenization start with various interpretations and implementations of planetary map projections and reference systems which form the core component of any mapping and analysis work. If the data basis is inconsistent, mapping results in terms of objects georeference become hard to integrate. Apart from data organization and referencing issues, which are important on the mapping as well as the data-processing side of every project, the organization of planetary geologic map units and attributes, as well as their representation within a common GIS environment, are key components that need to be taken care of in a consistent and persistent way.

vanGasselt, Stephan↗
NASA NTRS2007

A Web 2.0 and OGC Standards Enabled Sensor Web Architecture for Global Earth Observing System of Systems

This paper will describe the progress of a 3 year research award from the NASA Earth Science Technology Office (ESTO) that began October 1, 2006, in response to a NASA Announcement of Research Opportunity on the topic of sensor webs. The key goal of this research is to prototype an interoperable sensor architecture that will enable interoperability between a heterogeneous set of space-based, Unmanned Aerial System (UAS)-based and ground based sensors. Among the key capabilities being pursued is the ability to automatically discover and task the sensors via the Internet and to automatically discover and assemble the necessary science processing algorithms into workflows in order to transform the sensor data into valuable science products. Our first set of sensor web demonstrations will prototype science products useful in managing wildfires and will use such assets as the Earth Observing 1 spacecraft, managed out of NASA/GSFC, a UASbased instrument, managed out of Ames and some automated ground weather stations, managed by the Forest Service. Also, we are collaborating with some of the other ESTO awardees to expand this demonstration and create synergy between our research efforts. Finally, we are making use of Open Geospatial Consortium (OGC) Sensor Web Enablement (SWE) suite of standards and some Web 2.0 capabilities to Beverage emerging technologies and standards. This research will demonstrate and validate a path for rapid, low cost sensor integration, which is not tied to a particular system, and thus be able to absorb new assets in an easily evolvable, coordinated manner. This in turn will help to facilitate the United States contribution to the Global Earth Observation System of Systems (GEOSS), as agreed by the U.S. and 60 other countries at the third Earth Observation Summit held in February of 2005.

Mandl, Daniel↗
DOE OSTI2021

Assembly and Analysis of Cell-Scale Membrane Envelopes

The march toward exascale computing will enable routine molecular simulation of larger and more complex systems, for example, simulation of entire viral particles, on the scale of approximately billions of atoms-a simulation size commensurate with a small bacterial cell. Anticipating the future hardware capabilities that will enable this type of research and paralleling advances in experimental structural biology, efforts are currently underway to develop software tools, procedures, and workflows for constructing cell-scale structures. Herein, we describe our efforts in developing and implementing an efficient and robust workflow for construction of cell-scale membrane envelopes and embedding membrane proteins into them. A new approach for construction of massive membrane structures that are stable during the simulations is built on implementing a subtractive assembly technique coupled with the development of a structure concatenation tool (fastmerge), which eliminates overlapping elements based on volumetric criteria rather than adding successive molecules to the simulation system. Using this approach, we have constructed two "protocells" consisting of MARTINI coarse-grained beads to represent cellular membranes, one the size of a cellular organelle and another the size of a small bacterial cell. The membrane envelopes constructed here remain whole during the molecular dynamics simulations performed and exhibit water flux only through specific proteins, demonstrating the success of our methodology in creating tight cell-like membrane compartments. Extended simulations of these cell-scale structures highlight the propensity for nonspecific interactions between adjacent membrane proteins leading to the formation of protein microclusters on the cell surface, an insight uniquely enabled by the scale of the simulations. We anticipate that the experiences and best practices presented here will form the basis for the next generation of cell-scale models, which will begin to address the addition of soluble proteins, nucleic acids, and small molecules essential to the function of a cell.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

VA EDH Advanced Software Pipeline Framework Report: Enhancing Automation and Scalability

The VA Environmental Determinants of Health (EDH) Advanced Software Pipeline Framework is designed to enhance the efficiency, scalability, and security of geospatial data processing workflows. This framework integrates modern data orchestration and containerization technologies, including Prefect for workflow automation, Docker for containerization, and PostgreSQL/PostGIS for geospatial data storage and analysis. It ensures standardized, reproducible, and automated data processing, supporting VA objectives related to substance use risk assessment and recovery research. The pipeline addresses key scalability and performance challenges through horizontal and vertical scaling, high-performance computing (HPC) integration, parallel processing, task caching, and dynamic resource allocation. These optimizations improve throughput and reduce latency, allowing the system to efficiently manage large and complex datasets. Additionally, security and compliance measures—such as data encryption (SSL), Role-Based Access Control (RBAC), and adherence to GDPR and HIPAA standards—safeguard sensitive information throughout data transmission and storage. A key implementation of this framework includes the automation of shelter list geolocation workflows, ensuring that up-to-date data is readily available for VA decision-making. Lessons learned from this project include the transition from in-memory processing to incremental storage writes, improving resource management and reliability. Future enhancements aim to expand automation, integrate AI-driven anomaly detection, and incorporate high-performance computing resources. This framework provides a scalable, secure, and adaptable solution for managing geospatial datasets, reinforcing the VA’s ability to support clinical and strategic initiatives through data-driven decision-making.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

From Oxo to Oxyl to Biradical: Systematic Multireference Calculations of Methane Activation at MOF Nodes

Methane C–H activation at transition-metal sites often involves electronic structures that challenge conventional single-reference electronic structure descriptions. Although Kohn–Sham density functional theory (DFT) is widely used to study catalytic trends, its reliability for reactions involving strongly correlated species remains uncertain. Here we present a systematic multireference investigation of methane activation at metal–organic framework (MOF) node catalysts across the 3d transition-metal series. We introduce an automated workflow for active space selection to enable consistent application of multireference methods, including multiconfiguration pair-density functional theory and n-electron valence state perturbation theory, to these catalytic systems. These calculations show substantial static correlation in the C–H activation reaction step and predict activation barriers that differ from DFT by 30–70 kJ mol–1, with DFT often qualitatively disagreeing in barrier height trends across transition metals. Analysis of multireference wave functions shows that reactivity is governed by the electronic structure of the M–O moiety along a continuum from metal–oxo to oxyl radical and O biradical character. Increased oxygen-centered spin density and weakened M–O bonding are identified as descriptors of catalytic activity which correlate with lower activation barriers.

Wardzala, Jacob↗
DOE OSTI2023

Advanced techniques in automated high-resolution scanning transmission electron microscopy

Scanning transmission electron microscopy is a common tool used to study the atomic structure of materials. It is an inherently multimodal tool allowing for the simultaneous acquisition of multiple information channels. Despite its versatility, however, experimental workflows currently rely heavily on experienced human operators and can only acquire data from small regions of a sample at a time. Here, we demonstrate a flexible pipeline-based system for high-throughput acquisition of atomic-resolution structural data using an all-piezo sample stage applied to large-scale imaging of nanoparticles and multimodal data acquisition. As a result, the system is available as part of the user program of the Molecular Foundry at Lawrence Berkeley National Laboratory.

4D-STEM↗
DOE OSTI2026

Framework for Modeling 3D-Printed Concrete Construction to Assess Energy Efficiency and Backup Power Trade-Offs in a Mixed-Use, New Construction Neighborhood Development

This paper presents a framework that expands the URBANopt(TM) modeling platform to include 3D-printed concrete wall assemblies and assess energy efficiency and backup power trade-offs in new housing developments. Applied to a planned mixed-use neighborhood in Oil City, Pennsylvania, the workflow integrates building energy and distributed energy resource (DER) modeling to evaluate envelope and equipment upgrades alongside DER operations. Results show that advanced 3D-printed envelopes combined with efficient systems and onsite photovoltaics (PV) and storage reduce energy use intensity and sustain critical loads during outages. The framework supports planning for emerging construction technologies by quantifying key trade-offs between energy efficiency and backup power performance.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRSDate not supplied

The Inspectability Metric: A Formalized System Of Measurement Enabling The Design For Inspection Framework

Nondestructive evaluation (NDE) engineers are often confronted with structural design choices that present challenges to meeting inspection requirements. These challenges, at best, increase the resources needed to design an inspection solution and, at worst, require resource intensive redesign of the structure. If the inspectability of the structure can be determined early in the design cycle, these challenging inspection scenarios can be avoided. The emergence of additive manufacturing has further compounded this problem by enabling the creation of highly optimized structures with no regard to inspection constraints. Design for inspection (DFI) offers a framework to integrate nondestructive evaluation (NDE) into the design process to alleviate the mechanisms that produce uninspectable designs. DFI is the concept of including inspectability in a multi-objective optimization framework so that it can be considered in parallel to other metrics such as mass and manufacturability. This allows rapid evaluation of the trade-off between design metrics to find solutions that meet the inspection needs of a particular material system, structural concept, or vehicle program. To enable DFI, there must be a system by which the inspectability of a structure can be measured. This system must be agile to produce results quickly, it must be versatile to work with the type of incomplete information one would encounter early in the design process (such as lack of inspection requirements), and it must be delivered in a form that is easily understood by designers. To meet this need, this presentation introduces the novel inspectability metric as a system to measure inspectability. The inspectability metric is a standardized, automation friendly procedure that uses simulations to determine inspectability. Along with guidelines to properly process designs and integrate with existing workflows, the inspectability metric provides a suite of simulation tests to interrogate the ability to find defects and the sensitivity to variability. The testing rubric is designed to maximize the coverage of the parameter space while minimizing the number of simulations needed. The inspectability metric has been in development in collaboration with industry partners to ensure compatibility with modern simulation tools and aerospace design workflows. In this study, we will demonstrate how the inspectability metric is able to determine the inspectability of multiple types of structures, including aerospace composites and additively manufactured parts. We will then show how the inspectability score can be plugged into existing design optimization tasks, such as structural sizing algorithms or design for manufacturing (DFM) frameworks.

Design for inspection↗
DOE OSTI2020

Distributed Computing for the Project 8 Experiment

The Project 8 collaboration aims to measure the absolute neutrino mass or improve on the current limit by measuring the tritium beta decay electron spectrum. We present the current distributed computing model for the Project 8 experiment. Project 8 is in its second phase of data taking with a near continuous data rate of 1Gbps. The current computing model uses DIRAC (Distributed Infrastructure with Remote Agent Control) for its workflow and data management. A detailed meta-data assignment using the DIRAC File Catalog is used to automate raw data transfers and subsequent stages of data processing. The DIRAC system is deployed on containers managed using a Kubernetes cluster to provide a scalable infrastructure. A modified DIRAC Site Director provides the ability to submit jobs using Singularity on opportunistic High-Performance Computing (HPC) sites.

Distributed Computing, Kubernetes, DIRAC, Project ↗
DOE OSTI2023

High-Resolution Image Products Acquired from Mid-Sized Uncrewed Aerial Systems for Land–Atmosphere Studies

We assess the viability of deploying commercially available multispectral and thermal imagers designed for integration on small uncrewed aerial systems (sUASs, <25 kg) on a mid-size Group-3-classification UAS (weight: 25–600 kg, maximum altitude: 5486 m MSL, maximum speed: 128 m/s) for the purpose of collecting a higher spatial resolution dataset that can be used for evaluating the surface energy budget and effects of surface heterogeneity on atmospheric processes than those datasets traditionally collected by instrumentation deployed on satellites and eddy covariance towers. A MicaSense Altum multispectral imager was deployed on two very similar mid-sized UASs operated by the Atmospheric Radiation Measurement (ARM) Aviation Facility. This paper evaluates the effects of flight on imaging systems mounted on UASs flying at higher altitudes and faster speeds for extended durations. We assess optimal calibration methods, acquisition rates, and flight plans for maximizing land surface area measurements. We developed, in-house, an automated workflow to correct the raw image frames and produce final data products, which we assess against known spectral ground targets and independent sources. We intend this manuscript to be used as a reference for collecting similar datasets in the future and for the datasets described within this manuscript to be used as launching points for future research.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

U-Surf: a global 1 km spatially continuous urban surface property dataset for kilometer-scale urban-resolving Earth system modeling

High-resolution urban climate modeling has faced substantial challenges due to the absence of a globally consistent, spatially continuous, and accurate dataset to represent the spatial heterogeneity of urban surfaces and their biophysical properties. This deficiency has long obstructed the development of urban-resolving Earth system models (ESMs) and ultra-high-resolution urban climate modeling, over large domains. Here, we present U-Surf, a first-of-its-kind 1 km resolution present-day (circa 2020) global continuous urban surface parameter dataset. Using the urban canopy model (UCM) in the Community Earth System Model as a base model for satisfying dataset requirements, U-Surf leverages the latest advances in remote sensing, machine learning, and cloud computing to provide the most relevant urban surface biophysical parameters, including radiative, morphological, and thermal properties, for UCMs at the facet and canopy level. Generated using a systematically unified workflow, U-Surf ensures internal consistency among key parameters, making it the first globally coherent urban canopy surface dataset. U-Surf significantly improves the representation of the urban land heterogeneity both within and across cities globally; provides essential, high-fidelity surface biophysical constraints to urban-resolving ESMs; enables detailed city-to-city comparisons across the globe; and supports next-generation kilometer-resolution Earth system modeling across scales. U-Surf parameters can be easily converted or adapted to various types of UCMs, such as those embedded in weather and regional climate models, as well as air quality models. The fundamental urban surface constraints provided by U-Surf can also be used as features for machine learning models and can have other broad-scale applications for socioeconomic, public health, and urban planning contexts. We expect U-Surf to advance the research frontier of urban system science, climate-sensitive urban design, and coupled human–Earth systems in the future. The dataset is publicly available at https://doi.org/10.5281/zenodo.11247598 (Cheng et al., 2024).

Cheng, Yifan [Univ. of Illinois at Urbana-Champaig↗
DOE OSTI2023

Electrochemical Characterization of Molten Salt Chemistry During Atmospheric Ingressions

This report describes the salt chemistry and sedimentation studies that were completed in FY23 as part of the Pyrochemical Fuel Cycles – ANL project. The primary objective of these activities was to employ electrochemical methods in order to quantify and gain insights into the reaction mechanisms associated with the interaction of O2 and moisture impurities with the molten chloride salts used for the pyrochemical processing of nuclear materials. If not monitored and controlled, the ingression of these atmospheric impurities can lead to changes in the salt redox conditions and initiate the formation of oxide particles, potentially resulting in operational and safeguards challenges. By elucidating the mechanisms underlying the formation of oxide particles, we can effectively monitor the conditions of the salt and design systems to mitigate the influence of atmospheric O2 and H2O. To achieve these goals, we designed a test system that allowed for precisely controlled gas ingressions into the molten salt vessel. This system included on-line monitoring provided by electrochemical probes that enable near real-time measurements of the salt conditions throughout the course of the experiment. Using this system, we systematically varied experimental conditions, including O2/Ar flow rates and O2 concentrations, to comprehensively understand their impact on solid particle formation. We also used a particle size and shape analyzer to characterize the particles that were generated. Tests in FY23 concentrated on the formation of CeO2 particles, but we also prepared a separate apparatus targeting UO2 particles for use in FY24. We additionally conducted extensive modeling activities in support of this work. This included multiphysics simulations of the gas ingressions along with the development of a machine learning workflow to enable accelerated molecular dynamics modeling of the molten salt chemistry of LiCl-KCl-UCl3. The combination of experimental and modeling tools has allowed us to begin to get a more complete understanding of the reactions that occur when atmospheric ingressions occur in pyroprocessing systems.

Guo, Jicheng↗
DOE OSTI2021

Execute BEE workflows on private cloud infrastructure-2.3.6.01 - LANL ATDM ST / STNS01-22 Milestone Completion Documentation (BEE-FY21 P6-2) [Slides]

This work involves the creation of the Cloud Launcher, a new subcomponent of BEE, and the extension of the BEETaskManager to run on Cloud systems. BEE will be able to interact with the Google Compute Engine and OpenStack cloud APIs to set up simple Cloud clusters for launching HPC job scripts. BEE will use existing functionality to launch jobs that previously could only be launched on HPC systems. The BEETaskManager will handle launching tasks on the Cloud cluster.

97 MATHEMATICS AND COMPUTING↗