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DOE OSTI2021

FMX – the Frontier Microfocusing Macromolecular Crystallography Beamline at the National Synchrotron Light Source II

Two new macromolecular crystallography (MX) beamlines at the National Synchrotron Light Source II, FMX and AMX, opened for general user operation in February 2017 [Schneider et al. (2013). J. Phys. Conf. Ser. 425 , 012003; Fuchs et al. (2014). J. Phys. Conf. Ser. 493 , 012021; Fuchs et al. (2016). AIP Conf. Proc. SRI2015 , 1741 , 030006]. FMX, the micro-focusing Frontier MX beamline in sector 17-ID-2 at NSLS-II, covers a 5–30 keV photon energy range and delivers a flux of 4.0 × 10 12 photons s −1 at 1 Å into a 1 µm × 1.5 µm to 10 µm × 10 µm (V × H) variable focus, expected to reach 5 × 10 12 photons s −1 at final storage-ring current. This flux density surpasses most MX beamlines by nearly two orders of magnitude. The high brightness and microbeam capability of FMX are focused on solving difficult crystallographic challenges. The beamline's flexible design supports a wide range of structure determination methods – serial crystallography on micrometre-sized crystals, raster optimization of diffraction from inhomogeneous crystals, high-resolution data collection from large-unit-cell crystals, room-temperature data collection for crystals that are difficult to freeze and for studying conformational dynamics, and fully automated data collection for sample-screening and ligand-binding studies. FMX's high dose rate reduces data collection times for applications like serial crystallography to minutes rather than hours. With associated sample lifetimes as short as a few milliseconds, new rapid sample-delivery methods have been implemented, such as an ultra-high-speed high-precision piezo scanner goniometer [Gao et al. (2018). J. Synchrotron Rad. 25 , 1362–1370], new microcrystal-optimized micromesh well sample holders [Guo et al. (2018). IUCrJ , 5 , 238–246] and highly viscous media injectors [Weierstall et al. (2014). Nat. Commun. 5 , 3309]. The new beamline pushes the frontier of synchrotron crystallography and enables users to determine structures from difficult-to-crystallize targets like membrane proteins, using previously intractable crystals of a few micrometres in size, and to obtain quality structures from irregular larger crystals.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2017

Data Collection and Analysis Software Development for Rotor Dynamics Testing in Spin Laboratory

Gas turbine engine components undergo high rotational loading another complex environmental conditions. Such operating environment leads these components to experience damages and cracks that can cause catastrophic failure during flights. There are traditional crack detections and health monitoring methodologies currently being used which rely on periodic routine maintenances, nondestructive inspections that often times involve engine and components dis-assemblies. These methods do not also offer adequate information about the faults, especially, if these faults at subsurface or not clearly evident. At NASA Glenn research center, the rotor dynamics laboratory is presently involved in developing newer techniques that are highly dependent on sensor technology to enable health monitoring and prediction of damage and cracks in rotor disks. These approaches are noninvasive and relatively economical. Spin tests are performed using a subscale test article mimicking turbine rotor disk undergoing rotational load. Non-contact instruments such as capacitive and microwave sensors are used to measure the blade tip gap displacement and blade vibrations characteristics in an attempt develop a physics based model to assess/predict the faults in the rotor disk. Data collection is a major component in this experimental-analytical procedure and as a result, an upgrade to an older version of the data acquisition software which is based on LabVIEW program has been implemented to support efficiently running tests and analyze the results. Outcomes obtained from the tests data and related experimental and analytical rotor dynamics modeling including key features of the updated software are presented and discussed.

Rotor Dynamics↗

DOE OSTI2019

A dynamic, unified design for dedicated message matching engines for collective and point-to-point communications

The Message Passing Interface (MPI) libraries use message queues to guarantee correct message ordering between communicating processes. Message queues are in the critical path of MPI communications and thus, the performance of message queue operations can have significant impact on the performance of applications. Collective communications are widely used in MPI applications and they can have considerable impact on generating long message queues. In this paper, we propose a unified message matching mechanism that improves the message queue search time by distinguishing messages coming from point-to-point and collective communications and using a distinct message queue data structure for them. For collective operations, it dynamically profiles the impact of each collective call on message queues during the application runtime and uses this information to adapt the message queue data structure for each collective dynamically. Moreover, we use a partner/non-partner message queue data structure for the messages coming from point-to-point communications. The proposed approach can successfully reduce the queue search time while maintaining scalable memory consumption. The evaluation results show that we can obtain up to 5.5x runtime speedup for applications with long list traversals. Moreover, we can gain up to 15% and 94% queue search time improvement for all elements in applications with short and medium list traversals, respectively.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2014

Low-Speed Dynamic Wind Tunnel Test Analysis of a Generic 53 Degree Swept UCAV Configuration With Controls

Several static and dynamic forced-motion wind tunnel tests have been conducted on a generic unmanned combat air vehicle (UCAV) configuration with a 53deg swept leading edge. These tests are part of an international research effort to assess and advance the state-of-art of computational fluid dynamics (CFD) methods to predict the static and dynamic stability and control characteristics for this type of configuration. This paper describes the dynamic forced motion data collected from two different models of this UCAV configuration as well as analysis of the control surface deflections on the dynamic forces and moments.

Vicroy, Dan D.↗

NASA NTRSDate not supplied

Multidisciplinary Dynamic Testing Challenges in Validating the NASA Artemis Architecture

NASA is in the midst of bold and exciting next steps in human exploration and spaceflight. The designs of the new Space Launch System (SLS), the Orion spacecraft and the Exploration Ground Systems (EGS) for vehicle processing and launch are essentially complete and there has been significant progress in manufacturing and assembly of specific hardware for the Artemis I and Artemis II missions. Equally as important, the program level and integrated system level testing and analyses are also well underway to support integrated verification, validation, and certificate of flight readiness (CoFR) for the first Artemis mission. Testing and analysis are key to addressing technical challenges that the Artemis missions offer. Building block approaches are required that provide the right balance between component, system, and/or element level testing that satisfies verification and validation objectives and where, uncertainties are quantified and minimized. Artemis I is a system of systems that requires a fusion of test and analysis that adeptly characterizes critical interfaces between major program elements. NASA is implementing new in-situ testing that fuse traditional aerospace structures with civil structures, such as the Integrated Modal Test for the Artemis I vehicle where the Mobile Launcher and Crawler Transporter serve as a support structure whose dynamics couple with that of the Artemis I vehicle. This new paradigm requires a closer inspection of structural behavior of the Crawler Transporter and the Mobile Launcher as they now serve multiple purposes. This requires a paradigm shift to look beyond experimental modal techniques and incorporates operational modal analysis techniques to validate dynamic models from data collected during rollout to the launch pad. A further complicating factor is the Crawler Transporter generated ground forces have numerous harmonics making extracting dynamic responses of the Artemis I, Mobile Launcher, and Crawler Transporter coupled system challenging. This discussion explores all these challenges with and attempts to understand how we best build confidence in systems and system-of-systems performance capabilities and margins and understand uncertainties.

Joel W Sills↗

DOE OSTI2024

Rhizosphere Soil Biogeochemical Data and Photosynthetic Data of Vicia Faba in a Rhizobox

Here we share the data in column format via csv files for pH, redox, and dissolved oxygen collected at hourly resolution from microelectrodes. Dissolved organic carbon concentrations collected from TOC are also provided in a similar format but are composited samples from hourly microdialysis collection. This provided resolution of diel rhizosphere dynamics belowground. Plant physiological data was also collected at every 5 min for 24 hr cycles in order to capture diel dynamics aboveground. This data was used to parameterize the reaction transport model eSTOMP-ROOTS, which examines the rhizosphere biogeochemistry of a growing Vicia faba plant. The aim was to investigate plant activity and belowground biogeochemical processes, particularly their impact on mineral-organic associations in the rhizosphere. We combined in-situ rhizosphere microsensor and plant physiological measurements with a 3-D plant-soil reactive transport model to explore the behavior of dissolved organic carbon (DOC) in the rhizosphere. Over several days, microdialysis probes placed at the root-soil interface in live soil showed distinct daily patterns of DOC concentration in the pore water. Spikes in DOC concentrations during the day aligned with peaks in leaf-level photosynthesis, accompanied by decreasing redox potential and dissolved oxygen levels, and increasing pH in the rhizosphere. This new mechanistic modeling framework, which integrates aboveground plant physiological data with non-destructive, high-resolution monitoring of rhizosphere processes, offers significant potential for studying the factors that control carbon storage in soils.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2014

Advanced Modeling and Uncertainty Quantification for Flight Dynamics; Interim Results and Challenges

As part of the NASA Vehicle Systems Safety Technologies (VSST), Assuring Safe and Effective Aircraft Control Under Hazardous Conditions (Technical Challenge #3), an effort is underway within Boeing Research and Technology (BR&T) to address Advanced Modeling and Uncertainty Quantification for Flight Dynamics (VSST1-7). The scope of the effort is to develop and evaluate advanced multidisciplinary flight dynamics modeling techniques, including integrated uncertainties, to facilitate higher fidelity response characterization of current and future aircraft configurations approaching and during loss-of-control conditions. This approach is to incorporate multiple flight dynamics modeling methods for aerodynamics, structures, and propulsion, including experimental, computational, and analytical. Also to be included are techniques for data integration and uncertainty characterization and quantification. This research shall introduce new and updated multidisciplinary modeling and simulation technologies designed to improve the ability to characterize airplane response in off-nominal flight conditions. The research shall also introduce new techniques for uncertainty modeling that will provide a unified database model comprised of multiple sources, as well as an uncertainty bounds database for each data source such that a full vehicle uncertainty analysis is possible even when approaching or beyond Loss of Control boundaries. Methodologies developed as part of this research shall be instrumental in predicting and mitigating loss of control precursors and events directly linked to causal and contributing factors, such as stall, failures, damage, or icing. The tasks will include utilizing the BR&T Water Tunnel to collect static and dynamic data to be compared to the GTM extended WT database, characterizing flight dynamics in off-nominal conditions, developing tools for structural load estimation under dynamic conditions, devising methods for integrating various modeling elements into a real-time simulation capability, generating techniques for uncertainty modeling that draw data from multiple modeling sources, and providing a unified database model that includes nominal plus increments for each flight condition. This paper presents status of testing in the BR&T water tunnel and analysis of the resulting data and efforts to characterize these data using alternative modeling methods. Program challenges and issues are also presented.

Hyde, David C.↗

NASA NTRS2007

A New Sea Ice Model: Pancakes to Metrics

We are developing, testing, and validating a new sea ice dynamics model that treats the ice cover as an elastic/decohesive material in the permanent pack and includes the correct frazil/pancake behavior in the marginal zone. Two salient features of present ice dynamics models are that they do not: 1) reproduce the oriented fracture patterns of openings and closings in the pack ice, and 2) accurately model the effects of frazil/pancake ice formation in the ice margin. These poorly modeled areas account for a substantial portion of the ice growth, turbulent heat flux to the atmosphere, salt flux to the ocean, and energy dissipation due to slippage, ridging, and rafting, in the Arctic. Existing sea ice models have shown limited success in predicting the degree to which a lead will open for prescribed or observed forcing conditions. An important aspect of the new model we are developing is that the existence of cracks, along with their orientation, opening, and closing, is predicted. To put this effort in perspective a short history of ice dynamics modeling and data collection is presented. The RGPS data set is used to validate the model. As part of the testing and validation of the model, we are working on a new metric for comparing linear features (leads and ridges) in the data and model to be used in data assimilation for this model. The model framework is presented as well as some results showing the creation and development of leads in a simulation of ice dynamics in the Beaufort Sea. Other presentations by the authors will show other results from this effort.

Coon, M.↗

NASA NTRS1969

Rosman I dynamic analysis.

Rosman I reflector antenna for collecting data from earth orbiting satellites, discussing dynamic analysis of structural response to natural frequencies

Butler, T. G.↗

NASA NTRS1979

The TIROS-N high resolution infrared radiation sounder

The high-resolution infrared radiation sounder (HIRS/2) was developed and flown on the Television and Infrared Observation Satellite, N Series (TIROS-N) as one means of obtaining atmospheric vertical profile information. The HIRS/2 receives visible and infrared spectrum radiation through a single telescope and selects 20 narrow spectral channels by means of a rotating filter wheel. A passive radiant cooler provides an operating temperature of 106.7K for the HgCdTe and InSb detectors while the visible detector operates at instrument frame temperature. Low noise amplifiers and digital processing provide 13 bit data for spacecraft data multiplexing and transmission. The qualities of system performance that determine sounding capability are the dynamic range of data collection, the noise equivalent radiance of the system, the registration of the air columns sampled in each channel, and the ability to upgrade the calibration of the instrument to maintain the performance standard throughout life. The basic performance of the instrument in test is described. Early orbital information from the TIROS-N launched on October 13, 1978 are given and some observations on system quality are made.

Koenig, E. W.↗

NASA NTRS1980

Performance of the HIRS/2 instrument on TIROS-N

The High Resolution Infrared Radiation Sounder (HIRS/2) was developed and flown on the TIROS-N satellite as one means of obtaining atmospheric vertical profile information. The HIRS/2 receives visible and infrared spectrum radiation through a single telescope and selects 20 narrow radiation channels by means of a rotating filter wheel. A passive radiant cooler provides an operating temperature of 106.7 K for the HgCdTe and InSb detectors while the visible detector operates at instrument frame temperature. Low noise amplifiers and digital processing provide 13 bit data for spacecraft data multiplexing and transmission. The qualities of system performance that determine sounding capability are the dynamic range of data collection, the noise equivalent radiance of the system, the registration of the air columns sampled in each channel and the ability to upgrade the calibration of the instrument to maintain the performance standard throughout life. The basic features, operating characteristics and performance of the instrument in test are described. Early orbital information from the TIROS-N launched on October 13, 1978 is given and some observations on system quality are made.

Koenig, E. W.↗

DOE OSTI2021

Photo Doppler Velocimetry and Gamma/Neutron Yield Measurements of Godiva-IV Critical Assembly

The purpose of this experiment was to collect data for a dynamic benchmark of the Godiva-IV burst assembly. Data were taken using two different measurement systems. The gamma & neutron flux was measured using a calibrated, high-dynamic-range scintillator detector, the MHD-240. The measurement will be used to determine the total fission yield and alpha throughout the burst and shutdown sequence of Godiva-IV. The Photon Doppler Velocimetry (PDV) measurement detected the surface motion of the burst assembly as a function of time. The combined data will be used in a multi-physics simulation of the Godiva-IV burst assembly.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

Interpretable Deep Learning for the Earth System with Fractal Nets

Focal Area 3: Explainable AI Our confidence in the projections made by Earth System Models (ESMs) depends on understanding them to be, in some important respects, faithful representations of the Earth system. Here we present an “explainable Artificial Intelligence (AI)” method that allows us to uncover the dynamical structure of the observed and modeled Earth system, discover hidden links across wide spatiotemporal scales, target model development efforts at poorly-represented dynamics, and optimize observed or modeled data collection to maximize predictive information. Science Challenge: Dynamical system science for the Earth system poses unique challenges given the large degree of internal climate variability. Thus, tools that help us understand how ESMs succeed and fail at representing these dynamics are crucial, particularly in relation to the observed system. Furthermore, the computational and memory constraints on ESM data output motivate in situ analysis of ESM dynamics, including automatic detection of dynamical shifts. Also, of key importance are procedures that leverage ESMs to optimize observational campaigns for improving process representation, reducing structural uncertainty and improving model skill.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

Adaptive Dynamic Digital Twin for Test Scenario Generation

Vehicle testing has been an important part in the development of both highly automated vehicles (HAV) and advanced driving assistant systems (ADAS). Obtaining a good representation of the Vehicle Under Test (VUT) is crucial for test scenario library generation (TSLG). Current vehicle testing methods often involve calibrating car-following models using vehicle trajectory data to create static representations that cannot be dynamically updated. For instance, when multiple vehicle trajectories are collected, it is difficult to automatically determine whether a new trajectory improves the model's representativeness or degrades its accuracy. In this paper, we introduce a dynamically updated digital twin modeling framework featuring an adaptive mechanism that evaluates new trajectory data. This mechanism can decide whether to incorporate newly collected data into the current model or create a separate digital twin model when the trajectory significantly differs from prior data. Vehicle location, speed, and acceleration extracted from the newly collected trajectory data are used to support the dynamic update decision. By integrating this digital twin model into the test library generation process, we demonstrate its ability to assist in generating test libraries while effectively handling newly collected data.

Chen, Hanlin [ORNL] (ORCID:0000000165087715)↗

DOE OSTI2025

Demonstration of an AI-driven workflow for dynamic x-ray spectroscopy

X-ray absorption near edge structure (XANES) spectroscopy is a powerful technique for characterizing the chemical state and symmetry of individual elements within materials, but requires collecting data at many energy points which can be time-consuming. While adaptive sampling methods exist for efficiently collecting spectroscopic data, they often lack domain-specific knowledge about the structure of XANES spectra. Here we demonstrate a knowledge-injected Bayesian optimization approach for adaptive XANES data collection that incorporates understanding of spectral features like absorption edges and pre-edge peaks. We show this method accurately reconstructs the absorption edge of XANES spectra using only 15–20% of the measurement points typically needed for conventional sampling, while maintaining the ability to determine the x-ray energy of the sharp peak after the absorption edge with errors less than 0.03 eV, the absorption edge with errors less than 0.1 eV; and overall root-mean-square errors less than 0.005 compared to traditionally sampled spectra. Our experiments on battery materials and catalysts demonstrate the method’s effectiveness for both static and dynamic XANES measurements, improving data collection efficiency and enabling better time resolution for tracking chemical changes. This approach advances the degree of automation in XANES experiments, reducing the common errors of under- or over-sampling points near the absorption edge and enabling dynamic experiments that require high temporal resolution or limited measurement time.

Bayesian optimization↗

DOE OSTI2021

Understanding collective human movement dynamics during large-scale events using big geosocial data analytics

Conventional approaches for modeling human mobility pattern often focus on human activity and movement dynamics in their regular daily lives and cannot capture changes in human movement dynamics in response to large-scale events. With the rapid advancement of information and communication technologies, many researchers have adopted alternative data sources (e.g., cell phone records, GPS trajectory data) from private data vendors to study human movement dynamics in response to large-scale natural or societal events. Big geosocial data such as georeferenced tweets are publicly available and dynamically evolving as real-world events are happening, making it more likely to capture the real-time sentiments and responses of populations. However, precisely-geolocated geosocial data is scarce and biased toward urban population centers. In this research, we developed a big geosocial data analytical framework for extracting human movement dynamics in response to large-scale events from publicly available georeferenced tweets. The framework includes a two-stage data collection module that collects data in a more targeted fashion in order to mitigate the data scarcity issue of georeferenced tweets; in addition, a variable bandwidth kernel density estimation(VB-KDE) approach was adopted to fuse georeference information at different spatial scales, further augmenting the signals of human movement dynamics contained in georeferenced tweets. To correct for the sampling bias of georeferenced tweets, we adjusted the number of tweets for different spatial units (e.g., county, state) by population. To demonstrate the performance of the proposed analytic framework, we chose an astronomical event that occurred nationwide across the United States, i.e., the 2017 Great American Eclipse, as an example event and studied the human movement dynamics in response to this event. Finally, this analytic framework can easily be applied to other types of large-scale events such as hurricanes or earthquakes.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2020

Development of Unsteady Pressure-Sensitive Paint Application on NASA Space Launch System

The key measurement to acquire for understanding unsteady flow is surface pressure. Unsteady Pressure-Sensitive Paint (uPSP) is an emerging optical technique used in wind tunnel testing to measure fluctuating surface pressures. Recently, tests were conducted on NASA’s Space Launch System in NASA Ames Research Center’s Unitary Plan Wind Tunnel to determine the aeroacoustics environment and assist in developing the buffet forcing functions. Unsteady PSP data was collected during this test campaign. Steady state PSP data, infrared thermography, shadowgraph, accelerometer data, and dynamic pressure transducer data were also collected. In all 50 TB of data were collected during the three days of testing. During these three days of testing, a repeating transonic and supersonic alpha sweep condition was acquired. This paper presents these two wind tunnel conditions and examines how the temperature influences the PSP data. In the first large demonstration of uPSP in 2015 on an NESC-, AETC-sponsored wind tunnel test, lifetime PSP results highlighted the influence the model temperature had on the PSP data. A best practice of heat soaking the model before acquiring calibration images was followed during the test campaign presented in this paper. An infrared thermography camera and thermocouples were installed in the model to collect more details of the model surface temperature. Data processing schemes for uPSP are still in development but will be briefly presented here as well.

Roozeboom, Nettie H.↗

NASA NTRS2016

Magnetospheric Multiscale Mission Attitude Dynamics: Observations from Flight Data

Extensive flight data is being collected throughout the MMS mission that includes quantities that are of interest for attitude dynamics studies such as spin rate, spin axis orientation nutation rate, etc. One example of such data is the long-term evolution of the spin rates of the four spacecraft. Spikes in these rates are observed that are separated by the MMS orbital period (just under 24 hr) and occur around perigee due to gravity-gradient torque. Periodic discontinuities in spin rate are caused by the controller resetting the spin rate approximately to the nominal 3.1 RPM value at the time of each maneuver. In between, a slow decay in spin rate can be seen to occur. The paper will discuss various disturbance torque mechanisms that could potentially be responsible for this behavior: these include magnetic hysteresis, eddy currents, solar radiation pressure, and a possible interaction between gravity-gradient and wire boom flexibility effects. One additional disturbance mechanism is produced by the Active Spacecraft Potential Control (ASPOC) devices: these emit positive indium ions to keep the MMS spacecraft electrically neutral, so as not to corrupt the electric field observations that are made by some of the on-board instruments. The spin rate decays that could be produced by these various mechanisms will be quantified in the paper, and their signatures described. Comparing these with the observations from flight data then allow the most likely candidate to be determined.

DYNAMICS↗