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At least 235 records · Page 13

The Cloud-Aerosol Transport System (CATS): A New Lidar for Aerosol and Cloud Profiling from the International Space Station

Spaceborne lidar profiling of aerosol and cloud layers has been successfully implemented during a number of prior missions, including LITE, ICESat, and CALIPSO. Each successive mission has added increased capability and further expanded the role of these unique measurements in wide variety of applications ranging from climate, to air quality, to special event monitoring (ie, volcanic plumes). Many researchers have come to rely on the availability of profile data from CALIPSO, especially data coincident with measurements from other A-Train sensors. The CALIOP lidar on CALIPSO continues to operate well as it enters its fifth year of operations. However, active instruments have more limited lifetimes than their passive counterparts, and we are faced with a potential gap in lidar profiling from space if the CALIOP lidar fails before a new mission is operational. The ATLID lidar on EarthCARE is not expected to launch until 2015 or later, and the lidar component of NASA's proposed Aerosols, Clouds, and Ecosystems (ACE) mission would not be until after 2020. Here we present a new aerosol and cloud lidar that was recently selected to provide profiling data from the International Space Station (ISS) starting in 2013. The Cloud-Aerosol Transport System (CATS) is a three wavelength (1064,532,355 nm) elastic backscatter lidar with HSRL capability at 532 nm. Depolarization measurements will be made at all wavelengths. The primary objective of CATS is to continue the CALIPSO aerosol and cloud profile data record, ideally with overlap between both missions and EarthCARE. In addition, the near real time (NRT) data capability ofthe ISS will enable CATS to support operational applications such as aerosol and air quality forecasting and special event monitoring. The HSRL channel will provide a demonstration of technology and a data testbed for direct extinction retrievals in support of ACE mission development. An overview of the instrument and mission will be provided, along with a summary of the science objectives and simulated data. Input from the ICAP community is desired to help plan our NRT mission goals and interactions with ICAP forecasters.

Welton, Ellsworth J.↗

Using deep transfer learning and satellite imagery to estimate urban air quality in data-poor regions

Urban air pollution is a critical public health challenge in low-and-middle-income countries (LMICs). At the same time, LMICs tend to be data-poor, lacking adequate infrastructure to monitor air quality (AQ). As LMICs undergo rapid urbanization, the socio-economic burden of poor AQ will be immense. Here we present a globally scalable two-step deep learning (DL) based approach for AQ estimation in LMIC cities that mitigates the need for extensive AQ infrastructure on the ground. We train a DL model that can map satellite imagery to AQ in high-income countries (HICs) with sufficient ground data, and then adapt the model to learn meaningful AQ estimates in LMIC cities using transfer learning. The trained model can explain up to 54% of the variation in the AQ distribution of the target LMIC city without the need for target labels. The approach is demonstrated for Accra in Ghana, Africa, with AQ patterns learned and adapted from two HIC cities, specifically Los Angeles and New York.

54 ENVIRONMENTAL SCIENCES↗

Phasor-Measurement-Unit-Based Data Analytics Using Digital Twin and PhasorAnalytics Software

A major objective of this project was to apply GE’s commercial machine learning and data analytics toolsets to large-scale, real-world, anonymized Phasor Measurement Unit (PMU) datasets in order to extract signatures, correlated and/or causal factors, and precursor patterns associated with significant power system phenomena. The project had a particular emphasis on extraction of insights relevant to asset health monitoring, real-time load modeling and cybersecurity monitoring. Additionally, the team was directed to undertake a comprehensive data quality analysis for the provided datasets and encouraged to estimate the ‘machine-learning readiness’ of the datasets by documenting any major obstacles to the application of commercial machine learning algorithms. To accomplish the aforementioned objectives, the project team’s work centered around the identification of key event signatures and application of the identified event signatures for event detection and event classification. The industry-validated, semi-supervised machine learning strategy employed for event signature identification involved several major tasks, including data-preprocessing, generation of an overabundance of features, normal data identification, normality modeling, and event signature identification through a methodical, quantitative ranking of features in order of relevance to each studied event type. Throughout the project, data quality issues and mitigation techniques were investigated. In this report, insights are provided regarding the readiness of the provided synchrophasor datasets for application of machine learning and data analytics. The methodologies employed for this technical strategy are summarized in this report. With regards to data preprocessing and feature generation, the provided Training and Test Datasets were ingested into GE’s big data environment. Subsequently, the team applied bad data cleansing and data imputation scripts, event detection scripts, and application programming interfaces (APIs) to the datasets for convenient data access. The project team completed development and validation of dozens of physics-based, statistics-based and transformation-based feature functions used for the extraction of over 60 synchrophasor features. Using a new parallel feature generation technology developed on this project, over 60 features have been rapidly generated for the full two years’ worth of Training and Test Dataset data associated with both the Eastern and Western interconnects. Even accommodating for temporal down-sampling inherent to the feature extraction procedure, this parallel feature generation activity resulted in a massive feature set with a storage requirement approximately equal to that of the raw training dataset itself. With regards to normal data identification and normality modeling, a normality model was built using the feature data extracted from the Training Dataset and iteratively refined subsequent to incremental adjustments and expansions of the Training Dataset feature data. With respect to event characterization and signature identification, an event signature identification pipeline was developed and used in conjunction with the normality model to identify over 15 event signatures for key event categories within the Training Dataset. The identified event signatures were used to characterize hundreds of key events in terms of relative severity, duration, and location of the event. An investigation was undertaken to identify correlated and causal factors involved in transformer events. A separate investigation into temporal trends in ring-down analysis results was undertaken to determine possible associations between system dynamics and various other factors such as loading, season or year. To validate the identified event signatures, additional work was undertaken to develop signature-based anomaly detection and classification tools suitable for convenient application to the synchrophasor datasets. The anomaly detection and classification tools, suitable for online application, were then applied to the entirety of the Eastern Interconnect Training and Test Datasets. Performance of the event detection and classification tools was evaluated upon receipt of the Test Dataset event logs (i.e., the labels for events contained in the Test Dataset), and promising results were obtained despite several challenges (documented herein) associated with application of supervised or semi-supervised machine learning methods to large-scale, anonymized datasets. Finally, the detection and classification tools were used to detect, classify, and characterize thousands of new events not included in the original event logs provided by the DOE within both the Training and Test Datasets.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Identifying schools at high-risk for elevated lead in drinking water using only publicly available data

Estimating the risk of lead contamination of schools' drinking water at the State level is a complex, important, and unexplored challenge. Variable water quality among water systems and changes in water chemistry during distribution affect lead dissolution rates from pipes and fittings. In addition, the locations of lead-bearing plumbing materials are uncertain. We tested the capability of six machine learning models to predict the likelihood of lead contamination of drinking water at the schools' taps using only publicly available datasets. The predictive features used in the models correspond to those with a proven correlation to the dominant, but commonly unavailable, factors that govern lead leaching: the presence of lead-bearing plumbing materials and water quality conducive to lead corrosion. By combining water chemistry data from public reports, socioeconomic information from the US census, and spatial features using Geographic Information Systems, we trained and tested models to estimate the likelihood of lead contaminated tap water in over 8,000 schools across California and Massachusetts. Our best-performing model was a Random Forest, with a 10-fold cross validation score of 0.88 for Massachusetts and 0.78 for California using the average Area Under the Receiver Operating Characteristic Curve (ROC AUC) metric. The model was then used to assign a lead leaching risk category to half of the schools across California (the other half was used for training). There was good agreement between the modeled risk categories and the actual lead leaching outcomes for every school; however, the model overestimated the lead leaching risk in up to 17% of the schools. This model is the first of its kind to offer a tool to predict the risk of lead leaching in schools at the State level. Further use of this model can help deploy limited resources more effectively to prevent childhood lead exposure from school drinking water.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗

Development of an accelerated creep testing technique via multi-specimen loading

This report summarizes a research effort undertaken by Argonne National Laboratory to accelerate the development of creep data package for code qualification. The goal is to explore new creep testing techniques to shorten the overall time needed to generate high-quality data to support an ASME code case on laser powder bed fusion 316H stainless steel. Progresses on the design and implementation of a 3-specimen load train and an innovative strain measurement method with direct potential current drop (DCPD) technique are reported.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Dominant Controls on Preferential Flow and Their Implications for Future Soil Water Fluxes

Abstract Soil water flow, particularly preferential flow (PF), is a critical control on hydrological and biogeochemical processes, including groundwater recharge, contaminant transport, and carbon cycling. However, it remains challenging to predict PF occurrence across large environmental gradients. Here, we developed a deep learning (DL) model to estimate event‐scale soil water flow velocity and the probability of PF occurrence using high‐frequency soil moisture and precipitation data from 33 sites across the National Ecological Observatory Network. The model demonstrated high skill in predicting the binary occurrence of PF (91% F1‐score; 85% accuracy) but the performance was limited in predicting soil water velocity ( R 2 = 0.31). We found that precipitation characteristics (duration, volume, and intensity) were the most important predictors for soil water velocity. Among the non‐precipitation event variables, sand content showed relatively high predictive skill, though differences among non‐event climate variables were generally modest. Lower sand content was associated with increased predicted soil water velocity, a finding that highlights the role of soil structure in producing more non‐uniform flow, which contrasts with traditional uniform flow models. Projecting a reduced DL model under both moderate and high‐emissions future climate scenarios (2060–2099 Representative Concentration Pathways 4.5 and 8.5), we found ∼7.3% increase under RCP4.5 and ∼15% under RCP8.5 of soil water velocities compared to the historical simulation, while modeled likelihood of PF changed little. These findings suggest climate change is not making PF more frequent, but it is making existing PF pathways more efficient with important consequences for associated nutrient and contaminant transport under climate change. Plain Language Summary Water movement in soil is critical for water quality. While often modeled as a uniform flow process, in reality water moves rapidly through cracks and burrows in what is called “preferential flow” (PF), which limits natural filtration and can transport pollutants. We developed a deep learning model, trained on data from 33 U.S. sites, to predict when and how fast this PF occurs based on precipitation, soil, and climate data. The model showed that precipitation characteristics (duration, intensity, volume) were the most important predictors of PF. Lower soil sand content/higher clay content was associated with faster water flow, likely due to clay soils forming aggregates and cracks that water moves through rather than infiltrating uniformly. Further analyses based on climate projections suggest that the speed at which PF occurs will become more rapid under future climate scenarios compared to historical simulation. This highlights the need to represent PF in soil water models when assessing future water quality. Key Points The effect of precipitation peak intensity on soil water velocities declined with increasing precipitation intensity Antecedent soil moisture failed to predict preferential flow (PF), contrasting the high predictive power of sand content Climate predictions suggest that soil water velocities through PF paths will increase ∼15% by 2099

Li, Bonan↗

Computing chemical potentials with machine-learning-accelerated simulations to accurately predict thermodynamic properties of molten salts

The successful design and deployment of next-generation nuclear technologies heavily rely on thermodynamic data for relevant molten salt systems. However, the lack of accurate force fields and efficient methods has limited the quality of thermodynamic predictions from atomistic simulations. Here we propose an efficient free energy framework for computing chemical potentials, which is the central free energy quantity behind many thermodynamic properties. We accelerate our simulations without sacrificing accuracy by using machine learning interatomic potentials trained on density functional theory (DFT) data. Using lithium chloride as our model system, we compute chemical potentials with DFT-accuracy for solid and liquid phases by transmuting ions into noninteracting particles. Notably, in the liquid phase, we demonstrate consistency whether we transmute one ion pair or the entire system into ideal gas particles. By locating the temperature where the chemical potential of solid and liquid phases cross, we predict a melting point of 880 ± 18 K for lithium chloride, which is remarkably close to the experimental value of 883 K. With this successful demonstration, we lay the foundation for high-throughput thermodynamic predictions of many properties that can be derived from the chemical potentials of the minority and majority components in molten salts.

Gibson, Luke D. [Oak Ridge National Laboratory (OR↗

Smart Ultrasound Remote Guidance Experiment (SURGE)- Concept of Operations Evaluation for Using Remote Guidance Ultrasound for Planetary Space Flight

Introduction Use of remote guidance (RG) techniques aboard the International Space Station (ISS) has enabled astronauts to collect diagnostic-level ultrasound images. Exploration class missions will require this cohort of (typically) non-formally trained sonographers to operate with greater autonomy given the longer communication delays (2 seconds for ISS vs. >6 seconds for missions beyond the Moon) and communication blackouts. To determine the feasibility and training requirements for autonomous ultrasound image collection by non-expert ultrasound operators, ultrasound images were collected from a similar cohort using three different image collection protocols: RG only, RG with a computer-based learning tool (LT), and autonomous image collection with LT. The groups were assessed for both image quality and time to collect the images. Methods Subjects were randomized into three groups: RG only, RG with LT, and autonomous with LT. Each subject received 10 minutes of standardized training before the experiment. The subjects were tasked with making the following ultrasound assessments: 1) bone fracture and 2) focused assessment with sonography in trauma (FAST) to assess a patient s abdomen. Human factors-related questionnaire data were collected immediately after the assessments. Results The autonomous group did not out-perform the two groups that received RG. The mean time for the autonomous group to collect images was less than the RG groups, however the mean image quality for the autonomous group was less compared to both RG groups. Discussion Remote guidance continues to produce higher quality ultrasound images than autonomous ultrasound operation. This is likely due to near-instant feedback on image quality from the remote guider. Expansion in communication time delays, however, diminishes the capability to provide this feedback, thus requiring more autonomous ultrasound operation. The LT has the potential to be an excellent training and coaching component for autonomous ultrasound image collection during exploration missions.

Hurst, Victor, IV↗

Developing Scenario‐Based Strategies for Health, Climate, and Environmental Preparedness: The One Health, One Earth Approach

Climate change amplifies many threats to human health. Despite advances in understanding climate change dynamics and impacts, there remains a critical gap in translating scientific knowledge into equitable, and community-driven health interventions. The inaugural One Earth, One Health workshop sought to explore this gap through human-centered design exercises involving interdisciplinary researchers from climate and Earth sciences, engineering, epidemiology, microbiology, and environmental health. Although participants did not co-develop solutions with affected communities, they used stakeholder role-playing to guide ideation and lay groundwork for actionable plans. Through these methods, participants identified community needs and proposed prototype solutions to alleviate health threats exacerbated by global environmental change. Prototypes were organized around infectious diseases, extreme weather, and air quality, as illustrative themes rather than an exhaustive set of risks. Key solutions included strategies for anticipatory systems and early warning (e.g., integrating environmental signals with health data), inclusive communication and infrastructure needs for responding to extreme weather events, and integrated platforms visualizing air quality trends to support tailored, context-aware guidance beyond one-size-fits-all alerts. The workshop highlighted opportunities such as leveraging machine learning, Earth observation, and real-time surveillance to protect communities, but also noted barriers including data quality, technological redundancy, privacy, and governance challenges. Additionally, participants emphasized the need for interdisciplinary teams capable of collaborating across sectors, breaking down silos and addressing gaps in training and education. Overall, the workshop illustrates how process-driven, human-centered approaches can help surface user needs and generate testable prototype concepts, while underscoring the importance of direct community partnership for implementation.

Abadi, Azar M. [University of Alabama, Birmingham,↗

6th AIAA Biennial Flight Test Conference, Hilton Head Island, SC, Aug. 24-26, 1992, Selected Papers

Topics presented include training for avionics evaluation, flight testing in the '90s, methodology for the critical evaluation of flight test data, flight testing of an electric powered vehicle, and the flying qualities of a remotely piloted vehicle. Also presented are airspeed calibration using GPS, the design and conduct of a windshear detection flight experiment, the 757 fly-by-wire demonstrator flight test, and an update of the B-52 flight test program.

American Institute of Aeronautics and Astronautics↗

In Situ Water Quality Data for the Chesapeake Bay

This paper examines in situ water quality datameasured during2020-2021in the Chesapeake Bay for comparison with optical satellite data. Thiscollection was performed as part of a NASA project aiming to develop new methods for water quality monitoring from satellite remote sensingusing artificial intelligence. Our objective is to use insitu data as ground-truth to provide water quality classifications, or labels,to their overlapping (in time and location)satellite imagery. Having such labeled data, can help us achieve our project’s longer-termgoal:to train artificial intelligencemodelsto recognize features in spectral informationfor monitoringwater qualityfrom satellites. Because routine monitoring by state agencies is conducted at discrete locations, we obtained a flow-through system operated from small boats to measure waterquality parameters along transects for comparison with two-dimensional maps collected from space, with an initial focus on low oxygenevents, due to their large spatial extent and regular occurrence each summer.We also evaluated similar in situ data collected during 1984-2021by the Chesapeake Program.

Nargess Memarsadeghi↗

Ensemble Statistical Post-Processing of the National Air Quality Forecast Capability: Enhancing Ozone Forecasts in Baltimore, Maryland

An ensemble statistical post-processor (ESP) is developed for the National Air Quality Forecast Capability (NAQFC) to address the unique challenges of forecasting surface ozone in Baltimore, MD. Air quality and meteorological data were collected from the eight monitors that constitute the Baltimore forecast region. These data were used to build the ESP using a moving-block bootstrap, regression tree models, and extreme-value theory. The ESP was evaluated using a 10-fold cross-validation to avoid evaluation with the same data used in the development process. Results indicate that the ESP is conditionally biased, likely due to slight overfitting while training the regression tree models. When viewed from the perspective of a decision-maker, the ESP provides a wealth of additional information previously not available through the NAQFC alone. The user is provided the freedom to tailor the forecast to the decision at hand by using decision-specific probability thresholds that define a forecast for an ozone exceedance. Taking advantage of the ESP, the user not only receives an increase in value over the NAQFC, but also receives value for An ensemble statistical post-processor (ESP) is developed for the National Air Quality Forecast Capability (NAQFC) to address the unique challenges of forecasting surface ozone in Baltimore, MD. Air quality and meteorological data were collected from the eight monitors that constitute the Baltimore forecast region. These data were used to build the ESP using a moving-block bootstrap, regression tree models, and extreme-value theory. The ESP was evaluated using a 10-fold cross-validation to avoid evaluation with the same data used in the development process. Results indicate that the ESP is conditionally biased, likely due to slight overfitting while training the regression tree models. When viewed from the perspective of a decision-maker, the ESP provides a wealth of additional information previously not available through the NAQFC alone. The user is provided the freedom to tailor the forecast to the decision at hand by using decision-specific probability thresholds that define a forecast for an ozone exceedance. Taking advantage of the ESP, the user not only receives an increase in value over the NAQFC, but also receives value for

ozone↗

Extracting Material Property Measurements from Scientific Literature with Limited Annotations

Extracting material property data from scientific text is pivotal for advancing data-driven research in chemistry and materials science; however, the extensive annotation effort required to produce training data for named entity recognition (NER) models for this task often makes it a barrier to extracting specialized data sets. Here, in this work, we present a comparative study of the conventional, supervised NER methodology to alternative few-shot learning architectures and large language model (LLM)-based approaches that mitigate the need to label large training data sets. We find that the best-performing LLM (GPT-4o) not only excels in directly extracting relevant material properties based on limited examples but also enhances supervised learning through data augmentation. We supplement our findings with error and data quality assessments to provide a nuanced understanding of factors that impact property measurement extraction.

36 MATERIALS SCIENCE↗

Permutationally Invariant Polynomial Expansions with Unrestricted Complexity

A general strategy is presented for constructing and validating permutationally invariant polynomial (PIP) expansions for chemical systems of any stoichiometry. Demonstrations are made for three categories of gas-phase dynamics and kinetics: collisional energy-transfer trajectories for predicting pressure-dependent kinetics, three-body collisions for describing transient van der Waals adducts relevant to atmospheric chemistry, and nonthermal reactivity via quasiclassical trajectories. In total, 30 systems are considered with up to 15 atoms and 39 degrees of freedom. Permutational invariance is enforced in PIP expansions with as many as 13 million terms and 13 permutationally distinct atom types by taking advantage of petascale computational resources. The quality of the PIP expansions is demonstrated through the systematic convergence of in-sample and out-of-sample errors with respect to both the number of training data and the order of the expansion, and these errors are shown to predict errors in the dynamics for both reactive and nonreactive applications. Here, the parallelized code distributed as part of this work enables the automation of PIP generation for complex systems with multiple channels and flexible user-defined symmetry constraints and for automatically removing unphysical unconnected terms from the basis set expansions, all of which are required for simulating complex reactive systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Real-time confinement regime detection in fusion plasmas with convolutional neural networks and high-bandwidth edge fluctuation measurements

Abstract A real-time detection of the plasma confinement regime can enable new advanced plasma control capabilities for both the access to and sustainment of enhanced confinement regimes in fusion devices. For example, a real-time indication of the confinement regime can facilitate transition to the high-performing wide-pedestal (WP) quiescent H-mode, or avoid unwanted transitions to lower confinement regimes that may induce plasma termination. To demonstrate real-time confinement regime detection, we use the 2D beam emission spectroscopy (BES) diagnostic system to capture localized density fluctuations of long wavelength turbulent modes in the edge region at a 1 MHz sampling rate. BES data from 330 discharges in either L-mode, H-mode, quiescent H (QH)-mode, or WP QH-mode were collected from the DIII-D tokamak and curated to develop a high-quality database to train a deep-learning classification model for real-time confinement detection. We utilize the 6×8 spatial configuration with a time window of 1024 µ s and recast the input to obtain spectral-like features via fast Fourier transform preprocessing. We employ a shallow 3D convolutional neural network for the multivariate time-series classification task and utilize a softmax in the final dense layer to retrieve a probability distribution over the different confinement regimes. Our model classifies the global confinement state on 44 unseen test discharges with an average F 1 score of 0.94, using only ∼1 ms snippets of BES data at a time. This activity demonstrates the feasibility for real-time data analysis of fluctuation diagnostics in future devices such as ITER, where the need for reliable and advanced plasma control is urgent.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Spinoff 2015

Topics covered include: 3D Endoscope to Boost Safety, Cut Cost of Surgery; Audio App Brings a Better Night's Sleep Liquid Cooling Technology Increases Exercise Efficiency; Algae-Derived Dietary Ingredients Nourish Animals; Space Grant Research Launches Rehabilitation Chair; Vision Trainer Teaches Focusing Techniques at Home; Aircraft Geared Architecture Reduces Fuel Cost and Noise; Ubiquitous Supercritical Wing Design Cuts Billions in Fuel Costs; Flight Controller Software Protects Lightweight Flexible Aircraft; Cabin Pressure Monitors Notify Pilots to Save Lives; Ionospheric Mapping Software Ensures Accuracy of Pilots' GPS; Water Mapping Technology Rebuilds Lives in Arid Regions; Shock Absorbers Save Structures and Lives during Earthquakes; Software Facilitates Sharing of Water Quality Data Worldwide; Underwater Adhesives Retrofit Pipelines with Advanced Sensors; Laser Imaging Video Camera Sees through Fire, Fog, Smoke; 3D Lasers Increase Efficiency, Safety of Moving Machines; Air Revitalization System Enables Excursions to the Stratosphere; Magnetic Fluids Deliver Better Speaker Sound Quality; Bioreactor Yields Extracts for Skin Cream; Private Astronaut Training Prepares Commercial Crews of Tomorrow; Activity Monitors Help Users Get Optimum Sun Exposure; LEDs Illuminate Bulbs for Better Sleep, Wake Cycles; Charged Particles Kill Pathogens and Round Up Dust; Balance Devices Train Golfers for a Consistent Swing; Landsat Imagery Enables Global Studies of Surface Trends; Ruggedized Spectrometers Are Built for Tough Jobs; Gas Conversion Systems Reclaim Fuel for Industry; Remote Sensing Technologies Mitigate Drought; Satellite Data Inform Forecasts of Crop Growth; Probes Measure Gases for Environmental Research; Cloud Computing Technologies Facilitate Earth Research; Software Cuts Homebuilding Costs, Increases Energy Efficiency; Portable Planetariums Teach Science; Schedule Analysis Software Saves Time for Project Planners; Sound Modeling Simplifies Vehicle Noise Management; Custom 3D Printers Revolutionize Space Supply Chain; Improved Calibration Shows Images' True Colors; Micromachined Parts Advance Medicine, Astrophysics, and More; Metalworking Techniques Unlock a Unique Alloy; Low-Cost Sensors Deliver Nanometer-Accurate Measurements; Electrical Monitoring Devices Save on Time and Cost; Dry Lubricant Smooths the Way for Space Travel, Industry; and Compact Vapor Chamber Cools Critical Components.

Source record↗

In Search of Data-Driven Improvements to RANS Models Applied to Separated Flows

The goal of this work is to improve the capability of Reynolds-averaged Navier-Stokes turbulence models for separated flows using data-driven enhancements. The resulting model should be “universal” in the sense that it can be used by anyone and applied to as many flows as possible without concern for unusual or detrimental behavior. At worst, the data-driven corrections should not degrade the accuracy of the baseline model (in this case the Spalart-Allmaras one-equation model), while preserving the Galilean invariance and similar theoretical qualities of the original model. In the literature, most current data-driven improvements to turbulence models are only applicable to very similar types of cases as those used to train the model for a specific class of flows. In this work, the impact of using a wide array of cases in the machine-learning training is described. Unwanted behaviors from trained neural networks are examined, and possible mitigation strategies are proposed. However, to date, consistent and broadly applicable data-driven improvements for separated flows have not been achieved.

turbulence modeling↗

Workshop on Addressing Rigor and Reproducibility in Thermal, Heterogeneous Catalysis

Heterogeneous catalysis has long served as the bedrock of the manufacturing of energy carriers, fuels and chemicals, and various technologies for pollution abatement. The significant complexity and variability spanning the entire breadth of catalyst material properties, synthesis methods, characterization techniques, and evaluation procedures, has focused attention on the need to establish community-accepted best practices for ensuring high-quality, benchmarked, and reproducible data. In addition, increased societal urgency to transition to clean energy and reduce greenhouse gas concentrations has incentivized interdisciplinary, convergent, and translational approaches to catalysis research in recent years. Research engineers and scientists with expertise cutting broadly across materials science, chemical synthesis, interfacial science, spectroscopy, and methods of data science and computational simulation, all bring diverse and important perspectives to catalysis research, but often with little awareness of the complexity of catalytic systems, especially in their working environment. As has already occurred in other scientific fields, there has been growing recognition and consensus in the heterogeneous catalysis research community that mechanisms are needed to improve the rigor and reproducibility (R&R) of experimental measurements, to ensure alignment of the broader research community with a common core of best practices specific to the realization of high-quality catalysis research. Similarly, the field is moving rapidly toward computationally informed and data science-driven catalyst design, but the success of implementing such predictive tools hinges on model training and validation rooted in rigorously obtained and reproducible experimental data that are benchmarked to common specifications. As such, this workshop was convened to prepare a report summarizing best practices for reporting data and performing experiments that researchers can use to benchmark, validate, and reproduce data in specific sub-fields of thermal, heterogeneous catalysis. Additionally, we discussed recommendations for future actions that may improve R&R in this field. The workshop organizers and participants include a diverse range of catalysis researchers from various employment sectors (e.g., academia, industry, national laboratory), institutional mission and resources (e.g., PhD-granting research universities, non-PhD-granting teaching universities), career stage (e.g., early, mid and late-career), technical expertise, and demographic background. This diverse group was involved in the discussion of workshop agenda items, writing this report, and discussing possible future action items for the community to consider, which helped ensure that a broad range of perspectives were captured in the description of the problems at hand and the creation of actionable solutions that may be effectively adopted by the diverse practitioners in catalysis research. Importantly, this group of workshop participants also included very early career researchers (e.g., senior PhD students, postdoctoral scholars) who will become the next generation of scientific leaders in various sectors, thus capturing emerging perspectives of newcomers to the field to shape its future while positively impacting the development of its future workforce. We envision that this effort will help advance the field of catalysis science by improving the rigor and reproducibility of experimental data collected by current researchers and future newcomers to the field, which is of broad importance to health and vitality of any scientific discipline. Therefore, best practices identified in this endeavor for thermal heterogeneous catalysis can be translated to such efforts in other areas of catalysis and other scientific fields involving the study of materials, and vice versa. We also envision this to be an ongoing effort, with future workshops that are convened to discuss issues of rigor and reproducibility on technical topics that were unable to be covered in this workshop due to its scope limitations, and as emerging methods and materials become more prevalent in the research community.

36 MATERIALS SCIENCE↗