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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Atomate2: modular workflows for materials science

High-throughput density functional theory (DFT) calculations have become a vital element of computational materials science, enabling materials screening, property database generation, and training of “universal” machine learning models. While several software frameworks have emerged to support these computational efforts, new developments such as machine learned force fields have increased demands for more flexible and programmable workflow solutions. This manuscript introduces atomate2, a comprehensive evolution of our original atomate framework, designed to address existing limitations in computational materials research infrastructure. Key features include the support for multiple electronic structure packages and interoperability between them, along with generalizable workflows that can be written in an abstract form irrespective of the DFT package or machine learning force field used within them. Our hope is that atomate2's improved usability and extensibility can reduce technical barriers for high-throughput research workflows and facilitate the rapid adoption of emerging methods in computational material science.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

APACE: AlphaFold2 and advanced computing as a service for accelerated discovery in biophysics

The prediction of protein 3D structure from amino acid sequence is a computational grand challenge in biophysics and plays a key role in robust protein structure prediction algorithms, from drug discovery to genome interpretation. The advent of AI models, such as AlphaFold, is revolutionizing applications that depend on robust protein structure prediction algorithms. To maximize the impact, and ease the usability, of these AI tools we introduce APACE, AlphaFold2 and advanced computing as a service, a computational framework that effectively handles this AI model and its TB-size database to conduct accelerated protein structure prediction analyses in modern supercomputing environments. We deployed APACE in the Delta and Polaris supercomputers and quantified its performance for accurate protein structure predictions using four exemplar proteins: 6AWO, 6OAN, 7MEZ, and 6D6U. Using up to 300 ensembles, distributed across 200 NVIDIA A100 GPUs, we found that APACE is up to two orders of magnitude faster than off-the-self AlphaFold2 implementations, reducing time-to-solution from weeks to minutes. This computational approach may be readily linked with robotics laboratories to automate and accelerate scientific discovery.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1989

CryoTran user's manual, version 1.0

The development of cryogenic fluid management systems for space operation is a major portion of the efforts of the Cryogenic Fluids Technology Office (CFTO) at the NASA Lewis Research Center. Analytical models are a necessary part of experimental programs which are used to verify the results of experiments and are also used as a predictor for parametric studies. The CryoTran computer program is a bridge to obtain analytical results. The object of CryoTran is to coordinate these separate analyses into an integrated framework with a user-friendly interface and a common cryogenic property database. CryoTran is an integrated software system designed to help solve a diverse set of problems involving cryogenic fluid storage and transfer in both ground and low-g environments.

Cowgill, Glenn R.↗
NASA NTRS1993

NASA aerospace database subject scope: An overview

Outlined here is the subject scope of the NASA Aerospace Database, a publicly available subset of the NASA Scientific and Technical (STI) Database. Topics of interest to NASA are outlined and placed within the framework of the following broad aerospace subject categories: aeronautics, astronautics, chemistry and materials, engineering, geosciences, life sciences, mathematical and computer sciences, physics, social sciences, space sciences, and general. A brief discussion of the subject scope is given for each broad area, followed by a similar explanation of each of the narrower subject fields that follow. The subject category code is listed for each entry.

Source record↗
NASA NTRS2007

Flood and Landslide Applications of Near Real-time Satellite Rainfall Products

Floods and associated landslides are one of the most widespread natural hazards on Earth, responsible for tens of thousands of deaths and billions of dollars in property damage every year. During 1993-2002, over 1000 of the more than 2,900 natural disasters reported were due to floods. These floods and associated landslides claimed over 90,000 lives, affected over 1.4 billion people and cost about $210 billion. The impact of these disasters is often felt most acutely in less developed regions. In many countries around the world, satellite-based precipitation estimation may be the best source of rainfall data due to lack of surface observing networks. Satellite observations can be of essential value in improving our understanding of the occurrence of hazardous events and possibly in lessening their impact on local economies and in reducing injuries, if they can be used to create reliable warning systems in cost-effective ways. This article addressed these opportunities and challenges by describing a combination of satellite-based real-time precipitation estimation with land surface characteristics as input, with empirical and numerical models to map potential of landslides and floods. In this article, a framework to detect floods and landslides related to heavy rain events in near-real-time is proposed. Key components of the framework are: a fine resolution precipitation acquisition system; a comprehensive land surface database; a hydrological modeling component; and landslide and debris flow model components. A key precipitation input dataset for the integrated applications is the NASA TRMM-based multi-satellite precipitation estimates. This dataset provides near real-time precipitation at a spatial-temporal resolution of 3 hours and 0.25deg x 0.25deg. By careful integration of remote sensing and in-situ observations, and assimilation of these observations into hydrological and landslide/debris flow models with surface topographic information, prediction of useful probabilistic maps of landslide and floods for emergency management in a timely manner is possible. Early results shows that the potential exists for successful application of satellite precipitation data in improving/developing global monitoring systems for flood/landslide disaster preparedness and management. The scientific and technological prototype can be first applied in a representative test-bed and then the information deliverables for the region can be tailored to the societal and economic needs of the represented affected countries.

Hong, Yang↗
NASA NTRS2013

Applications of Automation Methods for Nonlinear Fracture Test Analysis

As fracture mechanics material testing evolves, the governing test standards continue to be refined to better reflect the latest understanding of the physics of the fracture processes involved. The traditional format of ASTM fracture testing standards, utilizing equations expressed directly in the text of the standard to assess the experimental result, is self-limiting in the complexity that can be reasonably captured. The use of automated analysis techniques to draw upon a rich, detailed solution database for assessing fracture mechanics tests provides a foundation for a new approach to testing standards that enables routine users to obtain highly reliable assessments of tests involving complex, non-linear fracture behavior. Herein, the case for automating the analysis of tests of surface cracks in tension in the elastic-plastic regime is utilized as an example of how such a database can be generated and implemented for use in the ASTM standards framework. The presented approach forms a bridge between the equation-based fracture testing standards of today and the next generation of standards solving complex problems through analysis automation.

Allen, Phillip A.↗
NASA NTRS2013

Education Office Application Design and Development

The content of this project focuses on designing and implementing a new prototype website for the Kennedy Intern Tracking System (KITS). The goal of the new website is to allow the user to search for interns based on several different categories and fields. In hence, making it easier to find a count of interns matching a set of criteria. The KSC office of education is the primary users of KITS, their job is to recruit interns year-round. As a secondary goal, each user will be able to generate a report of their searches onto a portable document format (PDF) me. The results of each search will be set to a limited amount per page. This site will be used for Kennedy Space Center internal purposes only. After the implementations are done, a visual walk through using screen shots will be used to guide the users through all of the different scenarios that are likely to occur when the users are navigating through the site. In addition, a demo of the site will be presented to the KSC Office of Education. JavaScript and JQuery are the languages that will focus on the functionality of the implementation. Hyper Text Markup Language will be used to form the foundation for the body structure of the website. Ruby will be the programming language used to elevate the prototype to a dynamic website and enable the programmer to finish with in an efficient time frame. Cascading Style Sheet will be the language used for the design and styling purposes. Rails is the framework that the new website will be built upon. By default, the database will be managed by Sequel Lite (SQLite). All users will need to be granted special privileges in order to use the site.

Johnson, Jamie E.↗
DOE OSTI2026

From natural language to control signals: a conceptual framework for semantic channel finding in complex experimental infrastructure

Modern experimental platforms such as particle accelerators, fusion devices, telescopes, and industrial process control systems expose tens to hundreds of thousands of control and diagnostic channels, accumulated over decades of hardware evolution. Operators and AI systems alike depend on informal expert knowledge, inconsistent naming conventions, and scattered documentation to locate the signals required for monitoring, troubleshooting, and automated control, creating a persistent bottleneck for reliability, scalability, and emerging language-model-driven interfaces. We formalize semantic channel finding, the task of mapping natural-language intent to concrete control-system signals, as a general problem in complex experimental infrastructure, and introduce a four-paradigm conceptual framework to guide architecture selection based on facility-specific data regimes. The paradigms span (i) direct in-context lookup over small, curated channel dictionaries, (ii) constrained hierarchical navigation through structured trees, (iii) interactive agent exploration using iterative reasoning and tool-based database queries, and (iv) ontology-grounded semantic search that decouples channel meaning from facility-specific naming conventions. We demonstrate the practical feasibility of each paradigm through proof-of-concept implementations at four operational facilities spanning two orders of magnitude in scale: from compact free-electron lasers to large synchrotron light sources, operating under diverse control-system architectures ranging from clean hierarchical naming schemes to legacy environments with decades of heterogeneous conventions. Where evaluated against expert-curated operational queries, these instantiations achieve 90%–97% accuracy, validating the framework’s applicability across real-world deployment scenarios. To accelerate adoption across the broader scientific and industrial control-system community, we release open-source, plug-and-play implementations of all three interactive paradigms-direct lookup, hierarchical navigation, and middle-layer exploration-within the Osprey framework, together with tools for channel database generation, interactive testing, and minimal-configuration deployment. This work establishes semantic channel finding as a foundational capability for human-centric and agentic AI interfaces at large-scale facilities, providing both a systematic framework for architecture design and practical resources to enable adoption without building custom infrastructure from scratch.

channel finding↗
DOE OSTI2023

Closed Loop Geothermal Working Group: GeoCLUSTER App, Subsurface Simulation Results, and Publications

To better understand the heat production, electricity generation performance, and economic viability of closed-loop geothermal systems in hot-dry rock, the Closed-Loop Geothermal Working Group -- a consortium of several national labs and academic institutions has tabulated time-dependent numerical solutions and levelized cost results of two popular closed-loop heat exchanger designs (u-tube and co-axial). The heat exchanger designs were evaluated for two working fluids (water and supercritical CO2) while varying seven continuous independent parameters of interest (mass flow rate, vertical depth, horizontal extent, borehole diameter, formation gradient, formation conductivity, and injection temperature). The corresponding numerical solutions (approximately 1.2 million per heat exchanger design) are stored as multi-dimensional HDF5 datasets and can be queried at off-grid points using multi-dimensional linear interpolation. A Python script was developed to query this database and estimate time-dependent electricity generation using an organic Rankine cycle (for water) or direct turbine expansion cycle (for CO2) and perform a cost assessment. This document aims to give an overview of the HDF5 database file and highlights how to read, visualize, and query quantities of interest (e.g., levelized cost of electricity, levelized cost of heat) using the accompanying Python scripts. Details regarding the capital, operation, and maintenance and levelized cost calculation using the techno-economic analysis script are provided. This data submission will contain results from the Closed Loop Geothermal Working Group study that are within the public domain, including publications, simulation results, databases, and computer codes. GeoCLUSTER is a Python-based web application created using Dash, an open-source framework built on top of Flask that streamlines the building of data dashboards. GeoCLUSTER provides users with a collection of interactive methods for streamlining the exploration and visualization of an HDF5 dataset. The GeoCluster app and database are contained in the compressed file geocluster_vx.zip, where the "x" refers to the version number. For example, geocluster_v1.zip is Version 1 of the app. This zip file also contains installation instructions. **To use the GeoCLUSTER app in the cloud, click the link to "GeoCLUSTER on AWS" in the Resources section below. To use the GeoCLUSTER app locally, download the geocluster_vx.zip to your computer and uncompress this file. When uncompressed this file comprises two directories and the geocluster_installation.pdf file. The geo-data app contains the HDF5 database in condensed format, and the GeoCLUSTER directory contains the GeoCLUSTER app in the subdirectory dash_app, as app.py. The geocluster_installation.pdf file provides instructions on installing Python, the needed Python modules, and then executing the app.

15 GEOTHERMAL ENERGY↗
DOE OSTI2021

COVID19 Disease Map, a computational knowledge repository of virus–host interaction mechanisms

We need to effectively combine the knowledge from surging literature with complex datasets to propose mechanistic models of SARS-CoV-2 infection, improving data interpretation and predicting key targets of intervention. Here, we describe a large-scale community effort to build an open access, interoperable and computable repository of COVID-19 molecular mechanisms. The COVID-19 Disease Map (C19DMap) is a graphical, interactive representation of disease-relevant molecular mechanisms linking many knowledge sources. Notably, it is a computational resource for graph-based analyses and disease modelling. To this end, we established a framework of tools, platforms and guidelines necessary for a multifaceted community of biocurators, domain experts, bioinformaticians and computational biologists. The diagrams of the C19DMap, curated from the literature, are integrated with relevant interaction and text mining databases. We demonstrate the application of network analysis and modelling approaches by concrete examples to highlight new testable hypotheses. This framework helps to find signatures of SARS-CoV-2 predisposition, treatment response or prioritisation of drug candidates. Such an approach may help deal with new waves of COVID-19 or similar pandemics in the long-term perspective.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Pion Nucleon Scattering in BCHPT Combined with 1/Nc Expansion

Pion nucleon scattering has played a crucial role in advancing our understanding of the low-energy regime of strong interactions. This dissertation presents the development of a new theoretical framework that combines Baryon Chiral Perturbation Theory (BChPT) with the 1/Nc Expansion to analyze pion nucleon scattering. The resulting effective Lagrangian incorporates both chiral and spin-flavor symmetries. Scattering amplitudes are calculated up to the one-loop level (NNLO), which includes four tree-level Feynman diagrams and 45 non-zero loop diagrams. The effective Lagrangian is renormalized at the one-loop level. With spin-3/2 baryons naturally included, the framework demonstrates strong convergence at higher energies. The NNLO pion nucleon scattering amplitude shows good agreement with experimental data from the SAID database. This novel approach, BChPT combined with 1/Nc Expansion, demonstrates substantial predictive power at higher energies where other low-energy theories fall short, achieving the goals of this combined framework. The contribution from loop diagrams is essential for achieving good agreement with the data, highlighting the importance of conducting the calculation up to NNLO. Extracted values for physically measurable quantities agree reasonably well with independently extracted values, underscoring the robustness of the theory.

Jayakodige, Dulitha [Hampton Univ., Hampton, VA (U↗
DOE OSTI2022

Transfer learning driven design optimization for inertial confinement fusion

Transfer learning is a promising approach to create predictive models that incorporate simulation and experimental data into a common framework. In this technique, a neural network is first trained on a large database of simulations and then partially retrained on sparse sets of experimental data to adjust predictions to be more consistent with reality. Previously, this technique has been used to create predictive models of Omega [Humbird et al., IEEE Trans. Plasma Sci. 48, 61–70 (2019)] and NIF [Humbird et al., Phys. Plasmas 28, 042709 (2021); Kustowski et al., Mach. Learn. 3, 015035 (2022)] inertial confinement fusion (ICF) experiments that are more accurate than simulations alone. Here, in this work, we conduct a transfer learning driven hypothetical ICF campaign in which the goal is to maximize experimental neutron yield via Bayesian optimization. The transfer learning model achieves yields within 5% of the maximum achievable yield in a modest-sized design space in fewer than 20 experiments. Furthermore, we demonstrate that this method is more efficient at optimizing designs than traditional model calibration techniques commonly employed in ICF design. Such an approach to ICF design could enable robust optimization of experimental performance under uncertainty.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

AUTONOMIE VID

Autonomie Vehicle Information Database (VID) offers a comprehensive list of vehicle specifications since 1990. The database details more than 65,000 vehicles with hundreds of attributes. The database is the result of the development of a general automated data collection framework as well as the development of building blocks for processing, cleaning, integrating and analyzing complex data. The data has undergone several layers of outlier detections processes, machine learning based imputations methods have been used to deal with missing data problems, and new fields have been created according to the rules of feature engineering. Thanks to this streamlined data pipelines, the resulting processed aggregated data should deliver a unique level of information to the user in which the content can be efficiently maintained and updated.

Moswd, Ayman↗
DOE OSTI2021

Nuclear Archival Electronic Database

The Nuclear Archival Electronic Database (NAED) supports a work scope that has been focused on providing a framework for and preserving key experimental programs and experiences which are critical to the licensing basis of currently operating nuclear reactors or which could be used in the safety basis for the next generation of reactors. It aims at preserving the results of experimental programs for the safety of light water cooled and advanced reactors by locating and documenting, to the extent possible, where the experimental test information for these programs has been archived. The NAED is a compilation of the following: (a) list of experiments or experiences categorized by coolant type, (b) results of an information search, and documentation, of the experiments and experiences that are already considered archived and (c) results of a deep dive and interview on a single experimental program or experience. The intent is to use the NAED as a technology source document by reactor vendors, regulators, and utility personnel.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

EQSIM—A multidisciplinary framework for fault-to-structure earthquake simulations on exascale computers, part II: Regional simulations of building response

The existing observational database of the regional-scale distribution of strong ground motions and measured building response for major earthquakes continues to be quite sparse. As a result, details of the regional variability and spatial distribution of ground motions, and the corresponding distribution of risk to buildings and other infrastructure, are not comprehensively understood. Utilizing high-performance computing platforms, emerging high-resolution, physics-based ground motion simulations can now resolve frequencies of engineering interest and provide detailed synthetic ground motions at high spatial density. This provides an opportunity for new insight into the distribution of infrastructure seismic demands and risk. In the work presented herein, the EQSIM fault-to-structure computational framework described in a companion paper, McCallen et al., is employed to investigate the regional-scale response of buildings to large earthquakes. A representative M = 7.0 strike-slip event is used to explore the distribution and amplitude of building demand, and comparisons are made between building response computed with fault-to-structure simulations and building response computed with existing measured near-fault earthquake records. New information on the distribution and variability of building response from high-performance parallel simulations is described and analyzed, and favorable first comparisons between building response predicted with both fault-to-structure simulations and real ground motions records are presented.

58 GEOSCIENCES↗
NASA NTRS2014

On Noise Assessment for Blended Wing Body Aircraft

A system noise study is presented for the blended-wing-body (BWB) aircraft configured with advanced technologies that are projected to be available in the 2025 timeframe of the NASA N+2 definition. This system noise assessment shows that the noise levels of the baseline configuration, measured by the cumulative Effective Perceived Noise Level (EPNL), have a large margin of 34 dB to the aircraft noise regulation of Stage 4. This confirms the acoustic benefits of the BWB shielding of engine noise, as well as other projected noise reduction technologies, but the noise margins are less than previously published assessments and are short of meeting the NASA N+2 noise goal. In establishing the relevance of the acoustic assessment framework, the design of the BWB configuration, the technical approach of the noise analysis, the databases and prediction tools used in the assessment are first described and discussed. The predicted noise levels and the component decomposition are then analyzed to identify the ranking order of importance of various noise components, revealing the prominence of airframe noise, which holds up the levels at all three noise certification locations and renders engine noise reduction technologies less effective. When projected airframe component noise reduction is added to the HWB configuration, it is shown that the cumulative noise margin to Stage 4 can reach 41.6 dB, nearly at the NASA goal. These results are compared with a previous NASA assessment with a different study framework. The approaches that yield projections of such low noise levels are discussed including aggressive assumptions on future technologies, assumptions on flight profile management, engine installation, and component noise reduction technologies. It is shown that reliable predictions of component noise also play an important role in the system noise assessment. The comparisons and discussions illustrate the importance of practical feasibilities and constraints in aircraft system noise studies, which include aerodynamic performance, propulsion efficiency, flight profile limitation and many other factors. For a future aircraft concept to achieve the NASA N+2 noise goal it will require a range of fully successful noise reduction technology developments.

Guo, Yueping↗
DOE OSTI2026

Development of a Framework and Methodology for an Advanced Reactor Materials Environmental Effects Design Guide

Advanced non-light-water reactor components may operate at elevated temperature while experiencing cyclic loading, significant neutron irradiation, and exposure to reactor coolant. ASME Boiler and Pressure Vessel Code, Section III, Division 5, provides design rules for elevated-temperature service but does not include specific procedures to account for environmental effects on material properties. This report develops an initial framework and methodology for an Environmental Effects Design Guide (EEDG) focused on neutron irradiation; coolant-environment effects are reserved for future work. The proposed approach treats irradiation as a property-based overlay on the existing Division 5 design process, with two routes: a sparse-data route applying two reduction factors — FCR on creep-rupture strength and FF on fatigue life — for the creep-fatigue evaluations that typically control the design of advanced high-temperature reactor components, and a fuller framework developing the property-to-rule chain across the four Division 5 checks (primary load, strain limits and ratcheting, creep-fatigue, and buckling), together with swelling and weldments as scope items. Both routes are scoped by an in-pile qualification that restricts the use of post-irradiation-examination-derived properties in regimes where an in-pile mechanism could control the design outcome. Illustrative outputs derived on a compiled annealed Type 316 database — FCR ≈ 0.78–0.86 and FF ≈ 0.4 — demonstrate the calculation method within that specific dataset. The framework is an initial, testable design-rule concept; it identifies a practical path for preliminary design evaluations under sparse data and the material data and testing needed to develop the framework further.

Barua, Bipul (ORCID:0000000247184113)↗
DOE OSTI2020

EspressoDB: A scientific database for managing high-performance computing workflows

EspressoDB is a programmatic object-relational mapping (ORM) data management framework implemented in Python and based on the Django web framework. EspressoDB was developed to streamline data management, centralize and promote data integrity, while providing domain flexibility and ease of use. It is designed to directly integrate in utilized software to allow dynamical access to vast amount of relational data at runtime.

Chang, Chia↗