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DOE OSTI2023

Quantifying Atomically Dispersed Catalysts Using Deep Learning Assisted Microscopy

The catalytic performance of atomically dispersed catalysts (ADCs) is greatly influenced by their atomic configurations, such as atom–atom distances, clustering of atoms into dimers and trimers, and their distributions. Scanning transmission electron microscopy (STEM) is a powerful technique for imaging ADCs at the atomic scale; however, most STEM analyses of ADCs thus far have relied on human labeling, making it difficult to analyze large data sets. Here, we introduce a convolutional neural network (CNN)-based algorithm capable of quantifying the spatial arrangement of different adatom configurations. The algorithm was tested on different ADCs with varying support crystallinity and homogeneity. Results show that our algorithm can accurately identify atom positions and effectively analyze large data sets. Here, this work provides a robust method to overcome a major bottleneck in STEM analysis for ADC catalyst research. We highlight the potential of this method to serve as an on-the-fly analysis tool for catalysts in future in situ microscopy experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

A scalable transformer model for real-time decision making in neutron scattering experiments

The U.S. Department of Energy's (DOE's) neutron research facilities at Oak Ridge National Laboratory (ORNL), including the High Flux Isotope Reactor (HFIR) and the Spallation Neutron Source (SNS), are a state-of-the-art neutron scattering facility that allows researchers to study the structure and dynamics of materials at the atomic scale. At the SNS, neutrons are measured using the time-of-flight (TOF) technique as they move through a neutron beamline to interact with a sample. Large volumes of neutron scattering data are collected and recorded in neutron event mode. Optimal productivity of the TOF instrument is limited due to the lack of real-time data analysis tools. The large amount of data generated by the experiments can be challenging to process and analyze in real time, particularly for experiments that require rapid feedback and adjustment of experimental parameters. The regular computer/workstation cannot keep up with the experiment speed to provide real-time feedback to adjust experimental parameters, so connecting the supercomputers available to the neutron facility is necessary to achieve real-time data analysis and experiment steering. To address this challenge, we exploit the Frontier supercomputer at Oak Ridge Leadership Computing Facility (OLCF) to train a scalable temporal fusion transformer model for real-time decision making of TOF neutron scattering experimentation. Here, in this paper, we present the results using Frontier to provide the processing power needed to rapidly process and analyze large volumes of single-crystal diffraction data collected at TOPAZ, a neutron time-of-flight Laue single-crystal diffractometer at the SNS.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Globally Gridded Groundwater Extraction Volumes and Costs under Six Depletion and Ponded Depth Targets

This repository contains simulated outputs from superwell – a hydro-economic tool for long-term assessment of groundwater cost and supply – providing globally gridded groundwater extractable volumes and associated unit costs ($/km³) for accessible groundwater production, based on a variety of user-defined depletion and ponded depth scenarios. Key model documentation: Niazi, H., Ferencz, S. B., Graham, N. T., Yoon, J., Wild, T. B., Hejazi, M., Watson, D. J., & Vernon, C. R. (2025). Long-term hydro-economic analysis tool for evaluating global groundwater cost and supply: Superwell v1.1. Geoscientific Model Development, 18(5), 1737-1767. https://doi.org/10.5194/gmd-18-1737-2025 Find the source code of the superwell model on GitHub: https://github.com/JGCRI/superwell Repository Overview Main output: superwell_outputs.7z contains 6 files (4.5 GB) named as superwell_py_deep_all_0.*PD_0.*DL.csv. These files present superwell outputs of global groundwater extraction volumes and cost estimates on a 0.5° scale for six scenarios with different Ponded Depth (PD; 0.3 and 0.6 m) and Depletion Limit (DL; 5%, 25%, and 40% of available volume) targets over the entire pumping lifetime of a grid cell superwell_py_deep_all_0.3PD_0.25DL_sample_100.csv contains superwell outputs for 100 data points sampled to match the global inputs' distribution superwell_py_deep_all_0.3PD_0.25DL_Grid_72548.csv contains superwell output for a single grid cell concept_v5.png provides an overview of the superwell workflow Outputs Description year_number: year of pumping depletion_limit: set depletion limit (DL) as a volume fraction of total available groundwater Mappings: continent, country, gcam_basin_id, Basin_long_name, grid_id: geographic identifiers and basin information Inputs: grid_area (km²): area of the grid cell whyclass: hydrogeological classification of the aquifer permeability (m/day), porosity (%), total_thickness (m), depth_to_water (m): aquifer properties. The geo-processed input data has been published separately: https://doi.org/10.57931/2307831 Model outputs: orig_aqfr_sat_thickness (m), aqfr_sat_thickness (m): original and remaining/instantaneous saturated thickness of the aquifer hydraulic_conductivity (m/day), transmissivity (m²/day): hydraulic properties of the aquifer radius_of_influence (m), areal_extent (km²): well radius and area of influence from the center of the well number_of_wells (-): number of wells in a grid cell determined by a ratio of well area and grid area max_drawdown (m), drawdown (m), drawdown_interference (m): well and aquifer drawdown during extraction total_head (m): total lift for the groundwater (depth to water plus drawdown) total_well_length (m): total depth of wells drilled well_yield (m³/day): pumping rate or well yield power (kW), energy (kWh): power and energy required for pumping groundwater Volume Outputs: volume_produced_perwell (m³), cumulative_vol_produced_perwell (m³): production volume metrics per well volume_produced_allwells (m³), cumulative_vol_produced_allwells (m³): aggregate extraction volumes for all wells in a grid cell available_volume (m³): available groundwater in storage for the grid cell as determined by aquifer properties depleted_vol_fraction: fraction of total volume pumped over available volumes in a grid cell (same as depletion limit) Cost Outputs: well_installation_cost ($): well installation cost based on the hydrogeological complexity of the aquifer annual_capital_cost, maintenance_cost, nonenergy_cost ($): nonenergy costs energy_cost_rate ($/kWh): electricity rate energy_cost ($): energy cost of pumping groundwater total_cost_perwell ($), total_cost_allwells ($): total annual energy and non-energy cost for each and all wells in a grid cell a unit_cost ($/m³), unit_cost_per_km3 ($/km³), unit_cost_per_acreft ($/acre-ft): total cost of pumping a unit of groundwater, indicated for different spatial units Key Resources Model documentation: Niazi, H., Ferencz, S., Graham, N., Yoon, J., Wild, T., Hejazi, M., Watson, D., & Vernon, C. (2024; In-prep). Long-term Hydro-economic Assessment Tool for Evaluating Global Groundwater Cost and Supply: Superwell v1. Geoscientific Model Development. Input data: Niazi, H., Watson, D., Hejazi, M., Yonkofski, C., Ferencz, S., Vernon, C., Graham, N., Wild, T., & Yoon, J. (2024). Global Geo-processed Data of Aquifer Properties by 0.5° Grid, Country and Water Basins. MSD-LIVE Data repository. https://doi.org/10.57931/2307831 superwell source code: https://github.com/JGCRI/superwell Cite as Niazi, H., Ferencz, S., Yoon, J., Graham, N., Wild, T., Hejazi, M., Watson, D., & Vernon, C. (2024). Globally Gridded Groundwater Extraction Volumes and Costs under Six Depletion and Ponded Depth Targets. MSD-LIVE Data repository. https://doi.org/10.57931/2307832 Contact Reach out to Hassan Niazi or Stephen Ferencz or open an issue in the superwell repository for questions or suggestions.

Earth Systems↗

NASA NTRS1981

Numerical simulation of steady transonic flow about airfoils

A computer code has been developed that couples a fast transonic full-potential AF2 solver with both an efficient integral boundary-layer method and a viscous wedge approximation of the shock/boundary-layer interaction. The efficiency of the coupled analysis methods and the method of coupling has resulted in a uniquely efficient analysis tool. The airfoil geometry is modified by the displacement thickness before the shock and the displacement thickness plus the viscous wedge thickness after the shock by considering the viscous effects as an equivalent transpiration boundary condition. The flow about conventional and supercritical airfoils under moderately strong shock situations has been calculated. Comparisons with experimental data indicate that this viscous correction method has improved the accuracy of the full-potential analysis. Furthermore, the computer time required to obtain a converged solution has been reduced.

Lee, S. C.↗

NASA NTRS2021

Uncertainty Analysis of the CE-12 Free-Jet Probe Calibration Facility

This paper presents methods and results of a detailed measurement uncertainty analysis thf at was performed for the Free Jet Calibration Facility (CE-12) located at the NASA Glenn Research Center. Results for systematic uncertainty estimates in a number of fluid properties of the free jet flow are presented. Systematic uncertainty captures inaccuracies due to measurement process, calibration, installation effects or other similar sources which may introduce bias. MANTUS (Measurement Analysis Tool for Uncertainty in Systems) was used to quantify instrumentation uncertainty and engineering judgment was used to quantify other systematic uncertainty sources. The Monte Carlo method was used to propagate systematic uncertainties to determine the uncertainties of various calculated variables of interest.

CE-12↗

NASA NTRS2014

Mars Sample Return Using Commercial Capabilities: Propulsive Entry, Descent, and Landing of a Capsule Form Vehicle

This paper describes a critical portion of the work that has been done at NASA, Ames Research Center regarding the use of the commercially developed Dragon capsule as a delivery vehicle for the elements of a high priority Mars Sample Return mission. The objective of the investigation was to determine entry and landed mass capabilities that cover anticipated mission conditions. The "Red Dragon", Mars configuration, uses supersonic retro-propulsion, with no required parachute system, to perform Entry, Descent, and Landing (EDL) maneuvers. The propulsive system proposed for use is the same system that will perform an abort, if necessary, for a human rated version of the Dragon capsule. Standard trajectory analysis tools are applied to publically available information about Dragon and other legacy capsule forms in order to perform the investigation. Trajectory simulation parameters include entry velocity, flight path angle, lift to drag Ratio (L/D), landing site elevation, atmosphere density, and total entry mass, in addition engineering assumptions for the performance of the propulsion system are stated. Mass estimates for major elements of the overall proposed architecture are coupled to this EDL analysis to close the overall architecture. Three synodic launch opportunities, beginning with the 2022 opportunity, define the arrival conditions. Results state the relations between the analysis parameters as well as sensitivities to those parameters. The EDL performance envelope includes landing altitudes between 0 and -4 km referenced to the Mars Orbiter Laser Altimeter datum as well as minimum and maximum atmosphere density. Total entry masses between 7 and 10 mt are considered with architecture closure occurring between 9.0 and 10 mt. Propellant mass fractions for each major phase of the EDL - Entry, Terminal Descent, and Hazard Avoidance - have been derived. An assessment of the effect of the entry conditions on the Thermal Protection System (TPS) currently in use for Dragon missions shows no significant stressors. A useful payload mass of 2.0 mt is provided and includes mass and grow allowance for a Mars Ascent Vehicle (MAV), Earth Return Vehicle (ERV), and mission unique equipment. The useful payload supports an architecture that receives a sample from another surface asset and sends it directly back to Earth for recovery in a high Earth orbit. The work shows that emerging commercial capabilities as well as previously studied EDL methodologies can be used to efficiently support an important planetary science objective. The work also has applications for human exploration missions that will also use propulsive EDL techniques

EDL↗

DOE OSTI2021

Highly Extensible X-ray Diffraction Toolkit

This code has been previous released as open source under LLNL-CODE-529294. The HEXRD program comprises a library of X-ray diffraction analysis tools and a stand-alone GUI application. While there are many software packages that provide similar capabilities, HEXRD was designed to provide an extremely flexible and extensible basis for describing a broad array of X-ray diffraction instruments; this includes both mono- and poly-chromatic modalities as well as poly- and single-crystal samples. The high-level objects include Material: an abstraction for defining crystalline materials, including unit cell parameters and anisotropic elastic moduli Imageseries: an interface for series of diffraction images containing one or more frames, including provisions for metadata. Instrument: an abstraction of an X-ray diffraction instrument including support for the definition of multiple detector elements as well as powder, Laue, and mono-chromatic single/multi-grain diffraction analysis modalities (including attendant calibration routines). The hexrdgui package is a standalone PySide2/Qt5 GUI built on top of hexrd. The 0.8.1 release includes various bug fixes as well as some new functionality in the GUI, including: o Enhancements to the import tools for LLNL diffraction instruemtns (PXRDIP and TARDIS) o The ability to save 1-d LeBail fits of integrated diffraction spectra.

Barton, NathanR.↗

DOE OSTI2023

WOMBAT Tutorial

This workshop will provide a comprehensive overview to Windfarm Operations and Maintenance cost-Benefit Analysis Tool (WOMBAT), NREL's first wind O&M software model. The session will discuss how to utilize WOMBAT to answer O&M research questions covering land-based, offshore, and distributed wind farms. It will offer an introduction to the model and how it operates. The team will then offer a demonstration of the various modeling parameters by converting the CORE Wind Floating Wind Strategies O&M Assessment assumptions into an analysis-ready configuration, diving into the results, and exploring further model variations.

discrete event simulation↗

DOE OSTI2021

Clean Grid Vision: A U.S. Perspective - Chapter 2. Distribution Issues and Tools

The continued growth in distributed energy resources is fundamentally changing the way the distribution system is operated and planned. Additionally, an increasing number of grid issues are being regularly experienced by distribution engineers within an increasing number of utilities. Fortunately, these fundamental changes and increasingly regular issues are being addressed via continual improvements in existing distribution system modeling tools—for both tools used by industry and researchers—and via novel modeling methods, which are combining transmission and distribution system modeling to investigate new, often complex, system interactions at the transmission/distribution power system interface. As DERs continue to increase more and more utilities, regulators, and developers are finding usable solutions in the deployment of smart inverters with ever more capable functionalities. This increase in functionality is welcome but comes at the cost of more complex analysis when determining what specific settings should be used for an individual interconnection. With more time, experience, and likely the further development of advanced analysis tools, even higher levels of DER integration will result in a reliable, resilient, low-cost, and safely operating grid.

24 POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS2014

11-by 11-Foot Transonic Leg of the Unitary Plan Wind Tunnel (UPWT) CAD Model

A ProEngineer CAD model of the 11 Unitary Plan wind tunnel test section, diffuser inlet, plenum chamber, strut and aft diffuser has been created for use with analysis tools such as Cart3D and Star CCM+. Separate parts of the tunnel are created as parts files and assembled in an assembly file. Two merged solid parts are used for meshing. This report describes each of the parts files and features of the merged models.

computational analysis↗

NASA NTRS1987

Expert system development for commonality analysis in space programs

This report is a combination of foundational mathematics and software design. A mathematical model of the Commonality Analysis problem was developed and some important properties discovered. The complexity of the problem is described herein and techniques, both deterministic and heuristic, for reducing that complexity are presented. Weaknesses are pointed out in the existing software (System Commonality Analysis Tool) and several improvements are recommended. It is recommended that: (1) an expert system for guiding the design of new databases be developed; (2) a distributed knowledge base be created and maintained for the purpose of encoding the commonality relationships between design items in commonality databases; (3) a software module be produced which automatically generates commonality alternative sets from commonality databases using the knowledge associated with those databases; and (4) a more complete commonality analysis module be written which is capable of generating any type of feasible solution.

Yeager, Dorian P.↗

NASA NTRS2004

Adding Assurance to Automatically Generated Code

Code to estimate position and attitude of a spacecraft or aircraft belongs to the most safety-critical parts of flight software. The complex underlying mathematics and abundance of design details make it error-prone and reliable implementations costly. AutoFilter is a program synthesis tool for the automatic generation of state estimation code from compact specifications. It can automatically produce additional safety certificates which formally guarantee that each generated program individually satisfies a set of important safety policies. These safety policies (e.g.. array-bounds, variable initialization) form a core of properties which are essential for high-assurance software. Here we describe the AutoFilter system and its certificate generator and compare our approach to the static analysis tool PolySpace.

Denney, Ewen↗

NASA NTRS2001

Space Debris Modeling at NASA

Since the Second European Conference on Space Debris in 1997, the Orbital Debris Program Office at the NASA Johnson Space Center has undertaken a major effort to update and improve the principal software tools employed to model the space debris environment and to evaluate mission risks. NASA's orbital debris engineering model, ORDEM, represents the current and near-term Earth orbital debris population from the largest spacecraft to the smallest debris in a manner which permits spacecraft engineers and experimenters to estimate the frequency and velocity with which a satellite may be struck by debris of different sizes. Using expanded databases and a new program design, ORDEM2000 provides a more accurate environment definition combined with a much broader array of output products in comparison with its predecessor, ORDEM96. Studies of the potential long-term space debris environment are now conducted with EVOLVE 4.0, which incorporates significant advances in debris characterization and breakup modeling. An adjunct to EVOLVE 4.0, GEO EVOLVE has been created to examine debris issues near the geosynchronous orbital regime. In support of NASA Safety Standard 1740.14, which establishes debris mitigation guidelines for all NASA space programs, a set of evaluation tools called the Debris Assessment Software (DAS) is specifically designed for program offices to determine whether they are in compliance with NASA debris mitigation guidelines. DAS 1.5 has recently been released with improved WINDOWS compatibility and graphics functions. DAS 2.0 will incorporate guideline changes in a forthcoming revision to NASA Safety Standard 1740.14. Whereas DAS contains a simplified model to calculate possible risks associated with satellite reentries, NASA's higher fidelity Object Reentry Survival Analysis Tool (ORSAT) has been upgraded to Version 5.0. With the growing awareness of the potential risks posed by uncontrolled satellite reentries to people and property on Earth, the application of both DAS and ORSAT has increased markedly in the past two years.

Johnson, Nicholas L.↗

DOE OSTI2025

Novel Tools for Analyzing Life Cycle Energy Use, Carbon Emissions, and Cost of Additive Manufacturing

Decarbonizing industrial manufacturing is a significant challenge in the effort to limit the impacts of global climate change. Additive manufacturing (AM) is one pathway for reducing the impacts of manufacturing as it creates parts layer-by-layer rather than by removing (i.e., subtracting) material from solid stock as with conventional techniques. This reduces material inputs and generates less waste, which can substantially lower life cycle energy consumption and greenhouse gas emissions. However, AM adoption in the manufacturing sector has been slow, partly due to challenges in making a strong business case compared with more traditional and widely available techniques. This paper highlights the need for the development of simple screening analysis tools to speed the adoption of AM in the manufacturing sector by providing decision-makers easy access to important production life cycle emissions, and cost information. Details on the development of two Microsoft Excel software tools are provided: upgrades to an existing tool on the energy and carbon impacts of AM and a new tool for analyzing the major cost components of AM. A case study applies these two tools to the production of a lightweight aerospace bracket, showing how the tools can be used to estimate the environmental benefits and production costs of AM.

GHG emissions↗

NASA NTRS1993

Isolated and coupled superquadric loop antennas for mobile communications applications

This work provides an investigation of the performance of loop antennas for use in mobile communications applications. The analysis tools developed allow for high flexibility by representing the loop antenna as a superquadric curve, which includes the case of circular, elliptical, and rectangular loops. The antenna may be in an isolated environment, located above an infinite ground plane, or placed near a finite conducting plate or box. In cases where coupled loops are used, the two loops may have arbitrary relative positions and orientations. Several design examples are included to illustrate the versatility of the analysis capabilities. The performance of coupled loops arranged in a diversity scheme is also evaluated, and it is found that high diversity gain can be achieved even when the antennas are closely spaced.

Jensen, Michael A.↗

DOE OSTI2026

Multibody for Everybody (M4E) - A Linearization Approach to Enable Frequency Domain Analysis, Time Integration and Control Co-Design

1.1 Background/Objectives: Marine energy represents a promising yet underexploited source of power. To increase the harvested power, significant efforts have been made to improve wave energy converter (WEC) modeling capabilities and optimize power take-off (PTO) performance; however, these efforts have often treated WEC dynamics, PTO design, and controller development sequentially. In contrast, control co-design (CCD) is emerging as a promising strategy to address these issues directly, creating a growing need for fast analysis tools suitable for repeated simulation and parametric studies [1]. To support this need, this work presents the Multibody for Everybody (M4E) [2] linearization module, which employs a symbolic toolbox to provide deeper insight of WEC design parameters. The objective is to demonstrate that a minimal-coordinate linearization of articulated WEC dynamics can provide accurate wave response predictions and substantial computational savings relative to nonlinear time-domain simulation, while preserving compatibility with broader wave-energy analysis workflows, enabling CCD. 1.2 Approach/Activities: The proposed approach linearizes the equations of motion, generated by M4E, in minimal coordinates about a selected operating point and combines the resulting system with frequencydomain hydrodynamic terms to incorporate the reduced mass, damping, stiffness, and forcing operators. The linearized model is used for both impedance-based response amplitude operator (RAO) prediction and rapid regular-wave time integration. The methodology is demonstrated on a single-flap device and a FOSWEC configuration, with linearized M4E responses compared against the corresponding nonlinear M4E simulations and WEC-Sim results. Regular-wave time histories, RAO trends, and runtime differences are assessed. The framework is also compatible with broader wave-energy workflows, including coupling to WecOptTool, although that capability is not the focus of this work [3]. 1.3 Results/Lessons: The linearized M4E model reproduces key regularwave response characteristics such as integration and Response Amplitude over multiple frequencies. This module matches nonlinear M4E and WEC-Sim results while substantially reducing integration cost. Thus, the proposed framework can serve as a rapid analysis layer for articulated WEC design, parameter studies, and controls-oriented workflows. The analysis is most appropriate in the near-equilibrium regime, about the linearization point.

16 TIDAL AND WAVE POWER↗

NASA NTRSDate not supplied

Rapid Nucleic Acid Isolation Method and Fluid Handling Devices Overview

Sample preparation is a common bottleneck in genetic analysis. Tools that reduce time and effort are of value in a laboratory setting. There is a need for a genetic analysis/detection system that is not only mobile, ruggedized, easy-to-use but also provides an enclosed fluid handling that diminishes the risks of Ribonucleic acid (RNA) contamination and degradation during processing. NASA has developed a novel assay methodology and suite of devices to isolate nucleic acids and prepare samples for real-time (quantitative) polymerase chain reaction (PCR) analysis that solves the problem of contamination and degradation because of the advanced microfluidics which provides better fluid handling. The assay employs an aqueous-based non-alcohol method that yields robust RNA quality. The suite of ready-to-use devices provide pre-loaded reagents in liquid and lyophilized formats to enable rapid, cost effective, and portable manual operation in the laboratory or remote field environments.

Travis Boone↗

NASA NTRS1994

Use of Video Analysis System for Working Posture Evaluations

In a work environment, it is important to identify and quantify the relationship among work activities, working posture, and workplace design. Working posture may impact the physical comfort and well-being of individuals, as well as performance. The Posture Video Analysis Tool (PVAT) is an interactive menu and button driven software prototype written in Supercard (trademark). Human Factors analysts are provided with a predefined set of options typically associated with postural assessments and human performance issues. Once options have been selected, the program is used to evaluate working posture and dynamic tasks from video footage. PVAT has been used to evaluate postures from Orbiter missions, as well as from experimental testing of prototype glove box designs. PVAT can be used for video analysis in a number of industries, with little or no modification. It can contribute to various aspects of workplace design such as training, task allocations, procedural analyses, and hardware usability evaluations. The major advantage of the video analysis approach is the ability to gather data, non-intrusively, in restricted-access environments, such as emergency and operation rooms, contaminated areas, and control rooms. Video analysis also provides the opportunity to conduct preliminary evaluations of existing work areas.

McKay, Timothy D.↗