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NASA NTRSDate not supplied

Recent Advances in LIBS for Real-Time Detection of Silicone Contaminants on CFRP Surfaces

Laser induced breakdown spectroscopy (LIBS) is a materials characterization technique that has been advanced and refined to provide in situ, real-time quality control of carbon fiber reinforced polymer (CFRP) surfaces. As part of an effort to improve process control for adhesive bonding, aLIBS system was designed and assembled at the NASA Langley Research Center (LaRC) to enable detection of ultra low concentrations of silicone contamination on CFRP adherends. The LIBS instrument provides high sensitivity detection and quasi-nondestructive surface characterization ofCFRP adherends prior to adhesive bonding. This review focuses on the advancements at LaRC using LIBS as a quality control tool for the detection of silicone contaminants for improved adhesive bonding reliability of CFRP materials. This work describes how the LIBS technique was advanced by analyzing the laser parameters, studying the laser-matter interactions, and performing time-resolved measurements to determine the optimal plasma conditions for elemental detection. In addition, LIBS results were compared to X-ray photoelectron spectroscopy data to enable quantitative analysis from analytical calibration curves. Examples are shown of how to perform surface mapping of silicone contamination. Finally, a brief discussion is presented on LIBS instrumentation, recommendations for laser parameters and instrumentation components, and LIBS technique maturity

Rodolfo I. Ledesma↗
DOE OSTI2023

Innovative Strategies for Long-Term Monitoring of Complex Groundwater Plumes at DOE’s Legacy Sites (Workshop Report)

Most remaining Department of Energy (DOE) sites will require extended periods of institutional control, especially at complex groundwater sites where attenuation-based strategies have been implemented to facilitate closure. The current practice of monitoring—obtaining and analyzing contaminant concentration in groundwater samples at numerous wells—will account for a large portion of the projected life-cycle at these DOE sites unless a new approach is adopted. State-of-the-art technologies are being developed, including in situ sensors, geophysics, radiation mapping, numerical modeling and AI/ML. These technologies can optimize monitoring strategies in space and time, provide spatially extensive information at vulnerable regions and/or provide more continuous monitoring at lower cost. As part of DOE’s Office of Environmental Management (DOE-EM’s) efforts to advance long-term monitoring systems, an in-person/virtual hybrid workshop was hosted by Savannah River National Laboratory (SRNL) on January 24 and 25, 2023, in Augusta, Georgia. Because DOE-EM’s complex sites will eventually be transferred to DOE’s Office of Legacy Management (DOE-LM), representatives of DOE-LM were important participants in the workshop. The purpose of the workshop was to identify challenges and opportunities for deploying advanced technologies for long-term monitoring at DOE sites. The key questions during the workshop were: 1) the regulatory acceptance of replacing a process that traditionally has used laboratory sampling and analysis of groundwater samples, and 2) the application of this strategy to the southwestern arid sites that include many of the remaining DOE-EM and DOE-LM complex groundwater plumes. Characteristics common to most arid sites present both limitations and opportunities for advanced technologies. DOE-EM has funded a National Laboratory team from SRNL, Lawrence Berkeley National Laboratory (LBNL), and Pacific Northwest National Laboratory (PNNL) to establish the overarching framework of long-term monitoring by systematically combining advanced hardware and software technologies. This project is titled “Advanced Long-Term Environmental Monitoring Systems (ALTEMIS)” and is sponsored by the DOE-EM Technology Development Program. The multi-laboratory team is currently developing and testing innovative monitoring strategies, including the use of in situ groundwater sensors, geophysics, drone/satellite-based remote sensing, reactive transport modeling, and artificial intelligence/machine learning (AI/ML). The project’s demonstration testbed is at the Savannah River Site (SRS) F-Area Seepage Basins, where a well-characterized complex groundwater plume composed of uranium and other radionuclides is in the latter stages of remediation. The workshop included more than 70 participants, presentations, a field visit to F-Area, breakout working groups, and large group discussion. Participants developed recommendations on five topics: in situ sensors, spatially integrative tools, challenges to regulatory acceptance, AI/ML strategies, and transitioning sites to DOE-LM.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

Spatial Study 2021: Sample-Based Surface Water Chemistry and Organic Matter Characterization across Watersheds in the Yakima River Basin, Washington, USA (v3)

This dataset supports a broader study examining the drivers of spatial variability in sediment respiration rates in the Yakima River Basin. The dataset provides geochemistry and organic matter characterization data generated from samples collected during the same two-week period at 47 sites within multiple rivers throughout the Yakima River Basin in Washington, USA. Related sensor data are published at https://data.ess-dive.lbl.gov/datasets/doi:10.15485/1892054. This data package was originally published September 2022. It was updated May 2023 (modified files) and November 2024 (new and modified files). See the change history section in the readme for more details. This dataset is comprised of one main data folder containing (1) file-level metadata; (2) data dictionary; (3) field metadata; (4) dissolved inorganic carbon (DIC), dissolved organic carbon (DOC; reported as non-purgeable organic carbon; NPOC), total nitrogen (TN), total suspended solids (TSS), ions, and benzene polycarboxylic acid (BPCA) concentration and stable isotope data; (5) averaged values from water chemistry data; (6) surface water sampling protocol; (7) sensor protocol (8) readme; (9) methods codes; (10) international generic-sample number (IGSN) mapping file; and (11) folder of high resolution characterization of organic matter via 12 Tesla Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS) through the Environmental Molecular Sciences Laboratory (EMSL; https://www.pnnl.gov/environmental-molecular-sciences-laboratory). This folder contains two subfolders, one containing the .xml data files and the other containing instructions for using Formultitude (https://github.com/PNNL-Comp-Mass-Spec/Formultitude) and an R script to process the data based on the user's specific needs. All files are .csv, .pdf, .R, .ref, or .xml. We thank the United States Forest Service, Washington Department of Natural Resources, Washington Department of Fish and Wildlife, Washington State Parks, Confederated Tribes and Bands of the Yakama Nation, and Cowiche Canyon Conservancy for access to field locations where these samples were collected. We also thank the Yakama Nation Tribal Council and Yakama Nation Fisheries for working with us to facilitate sample collection and optimization of data usage according to their values and worldview.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1996

Numerical Simulations of Wing-Body Junction Flows

The goal of the research project is to contribute to the optimized design of fan bypass systems in advanced turbofan engines such as the Advanced Ducted Propulsors (ADP). The immediate objective is to perform numerical simulation of duct-strut interactions to elucidate the loss mechanisms associated with this configuration that is characteristic of ADP. These numerical simulations would complement an experimental study being undertaken at Purdue University. As the first step in the process, a numerical study of wing-body junction flow is being undertaken as it shares a number of characteristics with the duct-strut interaction flow. The presence of the characteristic horseshoe vortex and the associated secondary flow are the salient features that contribute to making this flow a challenge to predict numerically. The simulations will be performed with the NPARC code on the CRAY Y-MP platform at LeRC. The grids for the simulation have been generated using an algebraic mapping technique with a multisurface algorithm.

Krishnamurthy, R.↗
NASA NTRSDate not supplied

Global 3D Data Visualization and Analysis Platform with Advanced Machine Learning Capabilities in Support of Lunar Exploration

Introduction: The science goals for NASA’s Artemis program include: a) Understanding the character and origin of lunar polar volatiles, b) Conducting experimental science in the lunar environment and c) Investigating and mitigating exploration risks. The permanently shadowed regions (PSRs) on the Lunar south pole are expected to host large quantities of water-ice and volatiles that are important for sustainable Lunar exploration. There are several missions such as onboard Korea Pathfinder Lunar Orbiter (KPLO: Korean name Danuri) with onboard ShadowCam camera, Astrobotic Peregrine Mission One [4], and other efforts underway to obtain high resolution topographic, minerals, volatiles and other information on the moon. We envision a need in immediate future for platforms to integrate these data sets, provide rendering and visualization capabilities in the context of a 3D Lunar globe for easier information access and analysis. NASA's Celestial Mapping System (CMS) is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include: 1) equipment planning and optimized placement on Lunar surface 2) line-of-sight (LOS) analysis 3) powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) visualization of derived mapping products (e.g. resource maps), and 5) a data engine for hosting new observations that are not available in other contemporary lunar data tools. Planetary Data Ingestion: CMS can consume and analyze data from locally hosted and external third party sources. It is compatible with Open Geospatial Consortium (OGC) data and file standards and currently integrates datasets from the Astrogeology Science Center of USGS. This includes global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya), with capability of integrating more datasets. In addition, users can specify other WMS-hosted data endpoints, which CMS can then query and stream data from automatically. To set-up an automated process for ingestion and accurate rendering, visualization and analysis of external 3rd party planetary datasets within CMS, we initiated the process of ingesting unique dataset of super-enhanced images of the permanently shadowed regions (PSRs) at the lunar poles which were produced by the Hyper-effective nOise Removal U-net Software (HORUS) tool. This tool was developed to enhance the extremely low-light images of the interior of PSRs and provide the ability to see within these regions at and discern surface features (i.e. boulders and craters) down to 3 meters in size. We focused on the Nobile region on the Lunar south pole, selected site for VIPER mission and stitched several images to create a high-resolution map within one of the PSR of Nobile crater. Figure 1 shows the dark PSR zone form the original NAC layer of LRO as the base layer (left image) and the illuminated areas within that crater (center) which was created by ingesting and merging several of HORUS generated images. At present we employ a semi-automated process to ensure spatial accuracy and merger of several overlapping zones. However, we are in the process of completely automating this process by employing AI based techniques that would rank, sort, and stack the images based on their information density. The georectification of the images would employ selected features. Analysis on Ingested Planetary Datasets: Once an external planetary data-set is successfully ingested, georectified and merged seamlessly as a data-layer; CMS’ numerous analysis tools can be used on this data. A Line of Sight (LOS) tool has been developed for CMS which analyzes terrain profiles and obstructions to determine visibility for remote observers. Figure 1 (right image) shows the viewshed analysis on the same PSR in the Nobile region. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. The Measurements tool allows the user to take area and distance measurements of features on the terrain using various shapes. Measurement type can be specified in a number of ways: Line, Path, Polygon, Circle, Ellipse, Square, Rectangle or Freehand. Once the shape is specified, elevation information can then be extracted along each of these shapes. Figure 2 (left) shows the measurements performed on a crater n illuminated PSR in Nobile region. The equipment placement tool allows the user to place a 3D equipment model at a desired location and analyze its coverage area. The equipment placement tool is coupled with LOS to determine the coverage. Figure 2 (right) shows an equipment placed on the Lunar terrain and it’s coverage area. The red rays are blocked sight lines and the green rays are non-obstructed sight lines with the cyan lines showing the point of intersection with the terrain. More details are provided in the video demonstrations in Reference 5. Overcoming Polar Distortions: 3D geospatial applications exhibit significant distortions in polar imagery due to several reasons: 1) distortions in the source imagery, 2) incompatible tessellation algorithms at the poles, and 3) map projections. We are leveraging new tessellation algorithms and reprojecting data using projections that are better suited for Lunar poles. The goal is to seamlessly switch to polar projections while maintaining 3D view and navigation.

Maps↗
DOE OSTI2025

Experimental study of airpath electrification in an opposed-piston two stroke (OP2S) engine architecture

The opposed-piston two stroke (OP2S) engine shows potential as an alternative engine architecture to the conventional four stroke engine due to its high-power density, thermal efficiency, and versatile airpath management system. Since the pistons of a two-stroke engine do not pump the air into and out of the cylinder like in a four-stroke engine, the selection of the air induction devices and airpath actuators becomes critical to optimize engine performance. Both the pumping losses and the in-cylinder combustion process can be affected by the scavenging process in a two-stroke engine. Therefore, this study compares two different airpath configurations for the same family of OP2S engines and investigates performance metrics like scavenging control, pumping work, net indicated and brake efficiencies, and engine-out emissions associated with each airpath. Data was collected on a 3.2 L, two-cylinder OP2S engine with an electrically assisted turbocharger (EAT) and a 4.9 L displacement, three-cylinder engine with a variable geometry turbocharger (VGT) and a supercharger. The experiments consisted of speed and load sweeps for both engines at the same operating conditions to compare scavenge control in both architectures. For the three-cylinder layout, the SE sweep range was much higher, and the intake pressure could be independently varied with air flowrate, thus providing more flexibility for scavenging control. The supercharger and the VGT usage was optimized based on its efficiency map and thus, this layout had lower pumping losses compared to the EAT. The two-cylinder engine had a higher overall SE as compared to the three-cylinder engine, but the intake pressure and air flowrate could not be decoupled, leading to over scavenging and increased short circuiting of fresh charge into the exhaust.

Bhatt, Ankur [Clemson University, Clemson, SC, USA↗
NASA NTRS1990

Neuromorphic learning of continuous-valued mappings from noise-corrupted data. Application to real-time adaptive control

The ability of feed-forward neural network architectures to learn continuous valued mappings in the presence of noise was demonstrated in relation to parameter identification and real-time adaptive control applications. An error function was introduced to help optimize parameter values such as number of training iterations, observation time, sampling rate, and scaling of the control signal. The learning performance depended essentially on the degree of embodiment of the control law in the training data set and on the degree of uniformity of the probability distribution function of the data that are presented to the net during sequence. When a control law was corrupted by noise, the fluctuations of the training data biased the probability distribution function of the training data sequence. Only if the noise contamination is minimized and the degree of embodiment of the control law is maximized, can a neural net develop a good representation of the mapping and be used as a neurocontroller. A multilayer net was trained with back-error-propagation to control a cart-pole system for linear and nonlinear control laws in the presence of data processing noise and measurement noise. The neurocontroller exhibited noise-filtering properties and was found to operate more smoothly than the teacher in the presence of measurement noise.

Troudet, Terry↗
NASA NTRS2017

Overview of NASA's MODIS and Visible Infrared Imaging Radiometer Suite (VIIRS) snow-cover Earth System Data Records

Knowledge of the distribution, extent, duration and timing of snowmelt is critical for characterizing the Earth's climate system and its changes. As a result, snow cover is one of the Global Climate Observing System (GCOS) essential climate variables (ECVs). Consistent, long-term datasets of snow cover are needed to study interannual variability and snow climatology. The NASA snow-cover datasets generated from the Moderate Resolution Imaging Spectroradiometer (MODIS) on the Terra and Aqua spacecraft and the Suomi National Polar-orbiting Partnership (S-NPP) Visible Infrared Imaging Radiometer Suite (VIIRS) are NASA Earth System Data Records (ESDR). The objective of the snow-cover detection algorithms is to optimize the accuracy of mapping snow-cover extent (SCE) and to minimize snow-cover detection errors of omission and commission using automated, globally applied algorithms to produce SCE data products. Advancements in snow-cover mapping have been made with each of the four major reprocessings of the MODIS data record, which extends from 2000 to the present. MODIS Collection 6 (C6) and VIIRS Collection 1 (C1) represent the state-of-the-art global snow cover mapping algorithms and products for NASA Earth science. There were many revisions made in the C6 algorithms which improved snow-cover detection accuracy and information content of the data products. These improvements have also been incorporated into the NASA VIIRS snow cover algorithms for C1. Both information content and usability were improved by including the Normalized Snow Difference Index (NDSI) and a quality assurance (QA) data array of algorithm processing flags in the data product, along with the SCE map.The increased data content allows flexibility in using the datasets for specific regions and end-user applications.Though there are important differences between the MODIS and VIIRS instruments (e.g., the VIIRS 375m native resolution compared to MODIS 500 m), the snow detection algorithms and data products are designed to be as similar as possible so that the 16C year MODIS ESDR of global SCE can be extended into the future with the S-NPP VIIRS snow products and with products from future Joint Polar Satellite System (JPSS) platforms.These NASA datasets are archived and accessible through the NASA Distributed Active Archive Center at the National Snow and Ice Data Center in Boulder, Colorado.

Earth System Data Record↗
NASA NTRS1995

Solar Thermal Concept Evaluation

Concentrated solar thermal energy can be utilized in a variety of high temperature applications for both terrestrial and space environments. In each application, knowledge of the collector and absorber's heat exchange interaction is required. To understand this coupled mechanism, various concentrator types and geometries, as well as, their relationship to the physical absorber mechanics were investigated. To conduct experimental tests various parts of a 5,000 watt, thermal concentrator, facility were made and evaluated. This was in anticipation at a larger NASA facility proposed for construction. Although much of the work centered on solar thermal propulsion for an upper stage (less than one pound thrust range), the information generated and the facility's capabilities are applicable to material processing, power generation and similar uses. The numerical calculations used to design the laboratory mirror and the procedure for evaluating other solar collectors are presented here. The mirror design is based on a hexagonal faceted system, which uses a spherical approximation to the parabolic surface. The work began with a few two dimensional estimates and continued with a full, three dimensional, numerical algorithm written in FORTRAN code. This was compared to a full geometry, ray trace program, BEAM 4, which optimizes the curvatures, based on purely optical considerations. Founded on numerical results, the characteristics of a faceted concentrator were construed. The numerical methodologies themselves were evaluated and categorized. As a result, the three-dimensional FORTRAN code was the method chosen to construct the mirrors, due to its overall accuracy and superior results to the ray trace program. This information is being used to fabricate and subsequently, laser map the actual mirror surfaces. Evaluation of concentrator mirrors, thermal applications and scaling the results of the 10 foot diameter mirror to a much larger concentrator, were studied. Evaluations, recommendations and pit falls regarding the structure, materials and facility design are presented.

Hawk, Clark W.↗
NASA NTRSDate not supplied

Global 3D Data Visualization and Analysis Platform With Advanced Machine Learning Capabilities in Support of Lunar Exploration

Introduction: The science goals for NASA’s Artemis program include: a) Understanding the character and origin of lunar polar volatiles, b) Conducting experimental science in the lunar environment and c) Investigating and mitigating exploration risks [1]. The permanently shadowed regions (PSRs) on the Lunar south pole are expected to host large quantities of water-ice and volatiles that are important for sustainable Lunar exploration [2]. There are several missions such as onboard Korea Pathfinder Lunar Orbiter (KPLO: Korean name Danuri) with onboard ShadowCam camera [3], Astrobotic Peregrine Mission One [4], and other efforts underway to obtain high resolution topographic, minerals, volatiles and other information on the moon. We envision a need in immediate future for platforms to integrate these data sets, provide rendering and visualization capabilities in the context of a 3D Lunar globe for easier information access and analysis. NASA's Celestial Mapping System (CMS) [5] is developed to address the need for 3D tools for planetary science investigations, mission planning, in-situ operations, in a 3D-first design constructed around a unified view of a planetary globe. At present CMS provides many critical functionalities that include: 1) equipment planning and optimized placement on Lunar surface 2) line-of-sight (LOS) analysis 3) powerful measurement tools based on 3D terrain with realistic 3D models to represent rovers, astronauts and equipment 4) visualization of derived mapping products (e.g. resource maps), and 5) a data engine for hosting new observations that are not available in other contemporary lunar data tools [5, 7]. Planetary Data Ingestion: CMS can consume and analyze data from locally hosted and external third party sources. It is compatible with Open Geospatial Consortium (OGC) data and file standards and currently integrates datasets from the Astrogeology Science Center of USGS. This includes global and local data acquired from NASA (LRO, Clementine, Lunar Orbiter) and JAXA (SELENE/Kaguya), with capability of integrating more datasets. In addition, users can specify other WMS-hosted data endpoints, which CMS can then query and stream data from automatically. To set-up an automated process for ingestion and accurate rendering, visualization and analysis of external 3rd party planetary datasets within CMS, we initiated the process of ingesting unique dataset of super-enhanced images of the permanently shadowed regions (PSRs) at the lunar poles which were produced by the Hyper-effective nOise Removal U-net Software (HORUS) tool [8]. This tool was developed to enhance the extremely low-light images of the interior of PSRs and provide the ability to see within these regions at and discern surface features (i.e. boulders and craters) down to 3 meters in size. We focused on the Nobile region on the Lunar south pole, selected site for VIPER mission and stitched several images to create a high-resolution map within one of the PSR of Nobile crater. Figure 1 shows the dark PSR zone form the original NAC layer of LRO as the base layer (left image) and the illuminated areas within that crater (center) which was created by ingesting and merging several of HORUS generated images. At present we employ a semi-automated process to ensure spatial accuracy and merger of several overlapping zones. However, we are in the process of completely automating this process by employing AI based techniques that would rank, sort, and stack the images based on their information density. The georectification of the images would employ selected features. Analysis on Ingested Planetary Datasets: Once an external planetary data-set is successfully ingested, georectified and merged seamlessly as a data-layer; CMS’ numerous analysis tools can be used on this data. A Line of Sight (LOS) tool has been developed for CMS which analyzes terrain profiles and obstructions to determine visibility for remote observers [5,6]. Figure 1 (right image) shows the viewshed analysis on the same PSR in the Nobile region. The yellow pin shows the observer location outside the PSR. The yellow area shows the visible part of PSR. The obstructed area with no visibility for the observer is shown in red. The Measurements tool allows the user to take area and distance measurements of features on the terrain using various shapes. Measurement type can be specified in a number of ways: Line, Path, Polygon, Circle, Ellipse, Square, Rectangle or Freehand. Once the shape is specified, elevation information can then be extracted along each of these shapes. Figure 2 (left) shows the measurements performed on a crater n illuminated PSR in Nobile region. The equipment placement tool allows the user to place a 3D equipment model at a desired location and analyze its coverage area. The equipment placement tool is coupled with LOS to determine the coverage. Figure 2 (right) shows an equipment placed on the Lunar terrain and it’s coverage area. The red rays are blocked sight lines and the green rays are non-obstructed sight lines with the cyan lines showing the point of intersection with the terrain. More details are provided in the video demonstrations in Reference 5. Overcoming Polar Distortions: 3D geospatial applications exhibit significant distortions in polar imagery due to several reasons: 1) distortions in the source imagery, 2) incompatible tessellation algorithms at the poles, and 3) map projections. We are leveraging new tessellation algorithms and reprojecting data using projections that are better suited for Lunar poles. The goal is to seamlessly switch to polar projections while maintaining 3D view and navigation.

Maps↗
DOE OSTI2026

Numerical investigation of liquid wall ablation in inertial fusion energy chambers

This paper presents a novel approach for modeling liquid wall ablation in liquid wall-protected inertial fusion energy (IFE) chambers. These systems are promising candidates for the implementation of fusion technology, yet significant gaps remain in understanding the underlying physical processes and their implications for design. Following target ignition, a portion of the fusion energy is released as x-rays, which deposit their energy into an array of liquid jets, leading to partial vaporization. Accurately modeling this heat deposition and vaporization process remains challenging due to the complex geometries typical of (pre-conceptual) IFE chamber designs. Furthermore, the subsequent expansion of vaporized material into the chamber’s vacuum environment poses difficulties for conventional CFD methods based on continuum assumptions, which can lead to significant inaccuracies. To address some aspects of these challenges, this work introduces a ray-tracing-based methodology to map the spatial distribution of ablated material in liquid wall-protected systems. In addition, a vacuum-tracking scheme is developed to extend the applicability of an OpenFOAM-based solver to gas dynamics in rarefied environments. The proposed approach has been verified through numerical benchmarks and applied to a practical case involving the HYLIFE-II (High Yield Lithium Injection Fusion Energy) chamber. The methodology advances the modeling capabilities for liquid wall-protected IFE systems and provides valuable tools to support their design and optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

CMLM (Co-Optimized Machine-Learned Manifolds) [SWR-23-41]

Co-optimized Machine-Learned Manifolds (CMLM) is a data-driven approach for developing reduced-order manifold models for high-dimensional chemically reacting systems. It involves a specially designed neural network, the training of which simultaneously optimizes linear combinations of species that define the manifold, nonlinear mapping to outputs of interest such as reaction rates, and (optionally) subfilter closure for large eddy simulation. This software package provides an implementation of the CMLM approach in Python using the PyTorch machine learning library. A few example cases are included, showing how the tool can be applied to different types of data from 0D and 1D reacting simulations performed using Cantera. The neural networks can be saved in a format that is readable by the Pele suite of combustion solvers for use in reacting computational fluid dynamics simulations. This software repository contains several python scripts to perform various tasks associated with the Co-optimized Machine Learned Manifolds (CMLM) model, which is described in Perry, Henry de Frahan, and Yellapantula, CNF, 2022 (https://doi.org/10.1016/j.combustflame.2022.112286). This includes not only the code that defines the CMLM model, but also scripts to generate suitable training data, scripts to pre-process the data, scripts to train the CMLM model, and scripts to plot the output, as well as various other helper files. The scripts depend on several commonly used python libraries for data analysis and chemical reaction computations. The trained models that result from this tool are designed to work with the an interface being implemented in the Pele suite of reacting flow solvers (https://github.com/AMReX-Combustion).

Perry, Bruce↗
NASA NTRS2005

Distributed Adaptive Control: Beyond Single-Instant, Discrete Variables

In extensive form noncooperative game theory, at each instant t, each agent i sets its state x, independently of the other agents, by sampling an associated distribution, q(sub i)(x(sub i)). The coupling between the agents arises in the joint evolution of those distributions. Distributed control problems can be cast the same way. In those problems the system designer sets aspects of the joint evolution of the distributions to try to optimize the goal for the overall system. Now information theory tells us what the separate q(sub i) of the agents are most likely to be if the system were to have a particular expected value of the objective function G(x(sub 1),x(sub 2), ...). So one can view the job of the system designer as speeding an iterative process. Each step of that process starts with a specified value of E(G), and the convergence of the q(sub i) to the most likely set of distributions consistent with that value. After this the target value for E(sub q)(G) is lowered, and then the process repeats. Previous work has elaborated many schemes for implementing this process when the underlying variables x(sub i) all have a finite number of possible values and G does not extend to multiple instants in time. That work also is based on a fixed mapping from agents to control devices, so that the the statistical independence of the agents' moves means independence of the device states. This paper also extends that work to relax all of these restrictions. This extends the applicability of that work to include continuous spaces and Reinforcement Learning. This paper also elaborates how some of that earlier work can be viewed as a first-principles justification of evolution-based search algorithms.

Wolpert, David H.↗
DOE OSTI2021

Accelerated optimization of pure metal and ligand compositions for light-driven hydrogen production

Photocatalytic hydrogen production is a promising alternative to traditional hydrogen production. To implement photocatalytic hydrogen production the development of efficient, sustainable, and stable catalysts is necessary, and overcoming the current challenges surrounding high dimensional search spaces requires both computational and experimental efforts. Utilizing photo driven processes, stable colloidal metal catalysts can be formed in situ for efficient hydrogen production from water. When considering colloidal catalysts, stability is typically a concern solved through the addition of supports or ligands. In this work, poly(ethylene glycol) methyl ether thiol acts as a stabilizing ligand eliminating the need for catalyst supports while providing stable and active nanoparticle catalysts for more than 45 hours of reaction time and illumination. These systems utilize molecular photosensitizers, water reduction catalysts, stabilizing ligands, water, a sacrificial reductant, and organic solvents, posing new challenges pertaining to the optimization of multi-variable systems. Design of experiments (DOE) is applied to accelerate the understanding of variable interactions and is used as a tool to rapidly optimize the compositions of Au, Cu, Ni, and Fe containing systems. Through a collaboration leveraging computation and experimentation (both high throughput and characterizations), optimized performance peaks were obtained for each of these metals alongside distinct mapping of expected activity associated with photosensitizer, metal, and ligand concentration variations. With the highly digitized workflow, this study allowed for comparative generalizations to be made regarding photo driven hydrogen production for all four metals.

08 HYDROGEN↗
DOE OSTI2023

Statistical Tool Size Study for Computer-Controlled Optical Surfacing

Over the past few decades, computer-controlled optical surfacing (CCOS) systems have become more deterministic. A target surface profile can be predictably achieved with a combination of tools of different sizes. However, deciding the optimal set of tool sizes that will achieve the target residual error in the shortest run time is difficult, and no general guidance has been proposed in the literature. In this paper, we present a computer-assisted study on choosing the proper tool size for a given surface error map. First, we propose that the characteristic frequency ratio (CFR) can be used as a general measure of the correction capability of a tool over a surface map. Second, the performance of different CFRs is quantitatively studied with a computer simulation by applying them to guide the tool size selection for polishing a large number of randomly generated surface maps with similar initial spatial frequencies and root mean square errors. Finally, we find that CFR = 0.75 achieves the most stable trade-off between the total run time and the number of iterations and thus can be used as a general criterion in tool size selection for CCOS processes. To the best of our knowledge, the CFR is the first criterion that ties tool size selection to overall efficiency.

36 MATERIALS SCIENCE↗
NASA NTRS1996

Development of High Speed Imaging and Analysis Techniques Compressible Dynamics Stall

Dynamic stall has limited the flight envelope of helicopters for many years. The problem has been studied in the laboratory as well as in flight, but most research, even in the laboratory, has been restricted to surface measurement techniques such as pressure transducers or skin friction gauges, except at low speed. From this research, it became apparent that flow visualization tests performed at Mach numbers representing actual flight conditions were needed if the complex physics associated with dynamic stall was to be properly understood. However, visualization of the flow field during compressible conditions required carefully aligned and meticulously reconstructed holographic interferometry. As part of a long-range effort focused on exposing of the physics of compressible dynamic stall, a research wind tunnel was developed at NASA Ames Research Center which permits visual access to the full flow field surrounding an oscillating airfoil during compressible dynamic stall. Initially, a stroboscopic schlieren technique was used for visualization of the stall process, but the primary research tool has been point diffraction interferometry(PDI), a technique carefully optimized for use in th is project. A review of the process of development of PDI will be presented in the full paper. One of the most valuable aspects of PDI is the fact that interferograms are produced in real time on a continuous basis. The use of a rapidly-pulsed laser makes this practical; a discussion of this approach will be presented in the full paper. This rapid pulsing(up to 40,000 pulses/sec) produces interferograms of the rapidly developing dynamic stall field in sufficient resolution(both in space and time) that the fluid physics of the compressible dynamic stall flowfield can be quantitatively determined, including the gradients of pressure in space and time. This permits analysis of the influence of the effect of pitch rate, Mach number, Reynolds number, amplitude of oscillation, and other parameters on the dynamic stall process. When interferograms can be captured in real time, the potential for real-time mapping of a developing unsteady flow such as dynamic stall becomes a possibility. This has been achieved in the present case through the use of a high-speed drum camera combined with electronic circuitry which has resulted in a series of interferograms obtained during a single cycle of dynamic stall; images obtained at the rate of 20 KHz will be presented as a part of the formal presentation. Interferometry has been available for a long time; however, most of its use has been limited to visualization. The present research has focused on use of interferograms for quantitative mapping of the flow over oscillating airfoils. Instantaneous pressure distributions can now be obtained semi-automatically, making practical the analysis of the thousands of interferograms that are produced in this research. A review of the techniques that have been developed as part of this research effort will be presented in the final paper.

Chandrasekhara, M. S.↗
DOE OSTI2022

Nanoscale Three-Dimensional Imaging of Degradation in Composite Si-Containing Anodes

The use of silicon (Si) in next-generation lithium-ion battery (LIB) anodes has the potential to dramatically improve electrochemical performance over current LIB graphite (Gr) anodes, due to silicon’s higher specific capacity.1 However, widespread implementation of Si-containing anodes is inhibited by issues such as significant Si volume expansion during lithiation and an unstable solid-electrolyte interphase (SEI), resulting in unreliable performance and poor cycle life. Currently, composite anodes with both Si and graphite active materials are used to increase capacity and mitigate some of the limitations associated with Si. In composite electrodes with a heterogeneous distribution of components with varying electrical properties (including Si, Gr, conductive carbon additive, and binder), it is important to understand the local distribution of each component to correlate with electrochemical processes, particularly localized degradation and heterogeneous aging, and to optimize performance. To investigate Si-containing composite anodes in the nanoscale, we use scanning spreading resistance microscopy (SSRM), a form of scanning probe microscopy (SPM) that probes local electronic resistivity. By examining the intrinsic electronic resistivity contrast between the anode components, separate phases can be distinguished and understood within the composite structure.2 This work studies the effect of electrochemical cycling in two different electrolytes on component distribution and aging by comparing the electrical and structural evolution of composite Si-graphite electrodes and SEI before and after charge-discharge cycling. 1. W. J. Zhang. A review of the electrochemical performance of alloy anodes for lithium-ion batteries J. Power Sources 196 13–24 (2011). 2. C. Stetson, Z. Huey, A. Downard, Z. Li, B. To, A. Zakutayev, C.-S. Jiang, M. Al-Jassim, D. Finegan, S.-D. Han and S. DeCaluwe: Three-Dimensional Mapping of Resistivity and Microstructure of Composite Electrodes for Lithium-Ion Batteries. ACS Nano Letters Accepted (2020).

ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2020

High-yield growth kinetics and spatial mapping of single-walled carbon nanotube forests at wafer scale

Emerging commercial applications of vertically aligned, single-walled carbon nanotube (SWCNT) “forests” require synthesis that minimizes nanotube diameter while maximizing number density across substrate areas exceeding centimeter scale. To address this need, we synthesized SWCNT forests on full silicon wafers with notable reproducibility and uniformity, and co-optimized growth for small diameters and high densities across large areas to access new territory in this 3D parameter space. We mapped the spatial uniformity of key structural features using Raman microscopy, synchrotron X-ray scattering, and Rutherford backscattering spectrometry. Low C 2 H 2 flux over sub-nm Fe/Mo catalysts produced small-diameter SWCNTs (2.1 nm) at high number densities (2.26 × 10 12 cm -2 ) on wafers up to 6 in. Although removing Mo resulted in larger SWCNT diameters and lower densities (<0.7 × 10 12 cm -2 ), mass conversion rates from C 2 H 2 to SWCNT product were high and remarkably invariant for catalyst compositions and densities (i.e., 47.7% or 1.30 × 10 6 % g-catalyst -1 on 4-in. wafers). These carbon conversion efficiencies far exceed typical benchtop reactors and are on par with the best reported literature values. Our detailed elucidation of correlations among structural characteristics within this resource-efficient process is expected to guide future scale-up efforts of SWCNT forest growth beyond wafer scale.

36 MATERIALS SCIENCE↗