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At least 1,135 records · Page 63

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NASA NTRS1991

A three dimensional radiative transfer method for optical remote sensing of vegetated land surfaces

In the application of remote sensing at optical wavelengths to vegetated surfaces from satellite borne high resolution instruments, an understanding of the various physical mechanisms that contribute to the measured signal is important. A numerical method of solving the radiative transfer equation in three dimensions is reported. The reliability of coding and accuracy of the algorithm are evaluated by benchmarching. Parametrization of the methods and results of a simulation are presented. The method is tested with experimental data of canopy bidirectional reflectance factors. The effect of spatial heterogeneity on the relationship between the simple ratio and normalized vrs absorbed Photosynthetically Active Radiation (PAR) is discussed.

Asrar, Ghassem↗

NASA NTRS1993

Global monitoring of atmospheric properties by the EOS MODIS

The Moderate Resolution Imaging Spectroradiometer (MODIS) being developed for the Earth Observing System (EOS) is well suited to the global monitoring of atmospheric properties from space. Among the atmospheric properties to be examined using MODIS observations, clouds are especially important, since they are a strong modulator of the shortwave and longwave components of the earth's radiation budget. A knowledge of cloud properties (such as optical thickness and effective radius) and their variation in space and time, which are our task objectives, is also crucial to studies of global climate change. In addition, with the use of related airborne instrumentation, such as the Cloud Absorption Radiometer (CAR) and MODIS Airborne Simulator (MAS) in intensive field experiments (both national and international campaigns, see below), various types of surface and cloud properties can be derived from the measured bidirectional reflectances. These missions have provided valuable experimental data to determine the capability of narrow bandpass channels in examining the Earth's atmosphere and to aid in defining algorithms and building an understanding of the ability of MODIS to remotely sense atmospheric conditions for assessing global change. Therefore, the primary task objective is to extend and expand our algorithm for retrieving the optical thickness and effective radius of clouds from radiation measurements to be obtained from MODIS. The secondary objective is to obtain an enhanced knowledge of surface angular and spectral properties that can be inferred from airborne directional radiance measurements.

King, Michael D.↗

NASA NTRS1996

Experimental Control of Thermocapillary Convection in a Liquid Bridge

We demonstrate the stabilization of an isolated unstable periodic orbit in a liquid bridge convection experiment. A model independent, nonlinear control algorithm uses temperature measurements near the liquid interface to compute control perturbations which are applied by a thermoelectric element. The algorithm employs a time series reconstruction of a nonlinear control surface in a high dimensional phase space to alter the system dynamics.

Petrov, Valery↗

NASA NTRS2019

Experimentally-Derived Bidirectional Reflectance Distribution Function Data in Support of the Orbital Debris Program Office

The NASA Orbital Debris Program Office (ODPO) has used various optical assets to acquire photometric data of Earth-orbiting objects to define the orbital debris environment. To better characterize and model optical data acquired from ground-based telescopes, the Optical Measurements Center (OMC) at NASA Johnson Space Center emulates illumination conditions seen in space by using equipment and techniques that parallel telescopic observations and source-target-sensor orientations. One of the OMC goals is to improve the size calculation used for optical data by developing an optical-based Size Estimation Model. The current size estimation requires applying a Lambertian phase function, a set albedo value, and range to the observed magnitude. The first step to improving the sampled brightness of laboratory targets is to remove aspect-angle dependencies. Then, the volume of possible object viewing angles is sampled at 21 combinations of azimuth and zenith angles for each solar phase angle. Finally, the acquired images are input into an image processing program that generates approximations for the object’s Bidirectional Reflectance Distribution Function (BRDF) and phase function. The BRDF is a radiometric concept that identifies an object’s material composition by matching a BRDF approximated with photometric data collected by ground-based telescopes with a BRDF generated experimentally from a known object in the laboratory. This paper discusses the validation of experimental BRDF and phase function approximations produced in the OMC and how the findings will be incorporated into ODPO models. A Lambertian sphere is imaged and the subsequent experimental functions are scrutinized to confirm that they correspond to an object that has an isotropic luminance. With the image processing algorithm validated, test objects with varying optical properties are then imaged to confirm that the produced photometric functions are both unique and repeatable. Once the validation is complete, the OMC will be used to evaluate a subset of fragments from a hypervelocity impact test of a mock-up satellite and assess the appropriate phase function and size estimates using BRDF measurements for a large volume of targets composed of various shapes, sizes, and materials.

Orbital Debris Program Office (ODPO)↗

NASA NTRSDate not supplied

NASA Armstrong Flight Research Center Dynamics and Controls (530)

AFRC Controls and Dynamics Branch - Research Areas: - Traditional GN&C - Classical and advanced control algorithms - Risk based approaches for safety critical applications - Integration of novel sensors and sensor fusion (FOSS, LIDAR, etc.) - Trajectory optimization and control - Flight/System Dynamics - Equations of Motion and integrated modeling of vehicles and vehicle systems - Unique and novel vehicle dynamics - Methods for extracting relevant vehicle dynamic information from flight data - Human and vehicle interfaces and interactions - Handling Qualities and Pilot-in-the-loop oscillations (PIO) predictions and design metrics - Ride quality research - Autonomy - Novel algorithms, sensors, and sensor fusion - Bounding risk for testing automated systems - Pilot/Operator interactions - Engineering Support and Airworthiness Assessments - Aircraft modifications and experimental configurations

Chris Miller↗

DOE OSTI2022

A computational pipeline to generate a synthetic dataset of metal ion sorption to oxides for AI/ML exploration

The charged mineral/electrolyte interfaces are ubiquitous in the surface and subsurface–including the surroundings of the geological disposal sites for radioactive waste. Therefore, understanding how ions interact with charged surfaces is critically important for predicting radionuclide mobility in the case of waste leakage. At present, the Surface Complexation Models (SCMs) are the most successful thermodynamic frameworks to describe ion retention by mineral surfaces. SCMs are interfacial speciation models that account for the effect of the electric field generated by charged surfaces on sorption equilibria. These models have been successfully used to analyze and interpret a broad range of experimental observations including potentiometric and electrokinetic titrations or spectroscopy. Unfortunately, many of the current procedures to solve and fit SCM to experimental data are not optimal, which leads to a non-transferable or non-unique description of interfacial electrostatics and consequently of the strength and extent of ion retention by mineral surfaces. Recent developments in Artificial Intelligence (AI) offer a new avenue to replace SCM solvers and fitting algorithms with trained AI surrogates. Unfortunately, there is a lack of a standardized dataset covering a wide range of SCM parameter values available for AI exploration and training–a gap filled by this study. Here, we described the computational pipeline to generate synthetic SCM data and discussed approaches to transform this dataset into AI-learnable input. First, we used this pipeline to generate a synthetic dataset of electrostatic properties for a broad range of the prototypical oxide/electrolyte interfaces. The next step is to extend this dataset to include complex radionuclide sorption and complexation, and finally, to provide trained AI architectures able to infer SCMs parameter values rapidly from experimental data. Here, we illustrated the AI-surrogate development using the ensemble learning algorithms, such as Random Forest and Gradient Boosting. These surrogate models allow a rapid prediction of the SCM model parameters, do not rely on an initial guess, and guarantee convergence in all cases.

Li, Chunhui↗

DOE OSTI2025

Fast and Invertible Simplicial Approximation of Magnetic‐Following Interpolation for Visualizing Fusion Plasma Simulation Data

We introduce a fast and invertible approximation for fusion plasma simulation data represented as 2D planar meshes with connectivities approximating magnetic field lines along the toroidal dimension in deformed 3D toroidal spaces. Scientific variables (e.g., density and temperature) in these fusion data are interpolated following a complex magnetic-field-line-following scheme in the toroidal space represented by a cylindrical coordinate system. This deformation in the 3D space poses challenges for root-finding and interpolation. To this end, we propose a novel paradigm for visualizing and analyzing such data based on a newly developed algorithm for constructing a 3D simplicial mesh within the deformed 3D space. Our algorithm generates a tetrahedral mesh that connects the 2D meshes using tetrahedra while adhering to the constraints on node connectivities imposed by the magnetic field-line scheme. Specifically, we first divide the space into smaller partitions to reduce complexity based on the input geometries and constraints on connectivities. Then, we independently search for a feasible tetrahedralization of each partition, considering nonconvexity. We demonstrate our method with two X-Point Gyrokinetic Code (XGC) simulation datasets on the International Thermonuclear Experimental Reactor (ITER) and Wendelstein 7-X (W7-X), and use an ocean simulation dataset to substantiate broader applicability of our method. An open source implementation of our algorithm is available at https://github.com/rcrcarissa/DeformedSpaceTet.

Ren, Congrong [The Ohio State Univ., Columbus, OH ↗

NASA NTRS1977

Implicit finite-difference computations of unsteady transonic flows about airfoils, including the treatment of irregular shock-wave motions

A computer code, LTRAN2, has been constructed that efficiently computes low-frequency unsteady transonic flows about airfoils in motion. The code solves the two-dimensional, nonlinear, low-frequency, small-disturbance equation by an alternating-direction implicit (ADI) algorithm. First, as a check on the code, LTRAN2 is used to solve the linear, low-frequency, small-disturbance equation. The results are compared with known answers from linear theory. Then nonlinear results are presented. Tijdeman's experimental observations of shock wave motions resulting from airfoil flap oscillations are qualitatively reproduced by LTRAN2. These computations compare favorably with those of Magnus and Yoshihara and are obtained in substantially less computer time. Also the underlying theory of the governing equation and the construction of the algorithm are discussed.

Ballhaus, W. F.↗

NASA NTRS1996

Experimental Optimization Methods for Multi-Element Airfoils

A modern three element airfoil model with a remotely activated flap was used to investigate optimum flap testing position using an automated optimization algorithm in wind tunnel tests. Detailed results for lift coefficient versus flap vertical and horizontal position are presented for two angles of attack: 8 and 14 degrees. An on-line first order optimizer is demonstrated which automatically seeks the optimum lift as a function of flap position. Future work with off-line optimization techniques is introduced and aerodynamic hysteresis effects due to flap movement with flow on are discussed.

Landman, Drew↗

DOE OSTI2023

Off-Stoichiometric Restructuring and Sliding Dynamics of Hexagonal Boron Nitride Edges in Conditions of Oxidative Dehydrogenation of Propane

Boron-containing materials, such as hexagonal boron nitride (h-BN), recently shown to be active and selective catalysts for the oxidative dehydrogenation of propane (ODHP), have been shown to undergo significant surface oxyfunctionalization and restructuring. Although experimental ex situ studies have probed the change in chemical environment on the surface, the structural evolution of it under varying reaction conditions has not been established. Herein, we perform global optimization structure search with a grand canonical genetic algorithm to explore the chemical space of off-stoichiometric restructuring of the h-BN surface under ambient as well as ODHP-relevant conditions. A grand canonical ensemble representation of the surface is established, and the predicted 11B solid-state NMR spectra are consistent with previous experimental reports. In addition, we investigated the relative sliding of h-BN sheets and how it influences the surface chemistry with ab initio molecular dynamics simulations. Furthermore, the B–O linkages on the edges are found to be significantly strained during the sliding, causing the metastable sliding configurations to have higher reactivity toward the activation of propane and water.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Striving to translate shale physics across ten orders of magnitude: What have we learned?

Shales will play an important role in the successful transition of energy from fossil-based resources to renewables in the coming decades. Aside from being a significant source of low-carbon intensity fuels, like natural gas, they also serve as geologic seals of subsurface formations that may be used to isolate nuclear waste, sequester CO 2 , or store intermittent energy (e.g., solar hydrogen). Despite their importance, shales pose significant engineering and environmental challenges due to their nanoporous structure and extreme heterogeneity that spans at least ~10 orders of magnitude in spatial scale. Two challenges inhibit a system-level understanding: (1) the physics of fluid flow and phase behavior in shales are poorly understood due to the dominant molecular interactions between minerals and fluids under confinement, and (2) the apparent lack of scale separation that prevents a reliable (closed) description of the physics at any single scale of observation. In this review, we focus on the latter issue and discuss scale translation, which in its broadest sense is transforming data or simulations from one spatiotemporal scale to another. While effective scale translation is not exclusive to shales, but all geologic porous media, the need for it is especially acute in shales given their high degree of heterogeneity. Classical theories like homogenization, while indispensable, fail when scales are not separated. Other methods, like numerical upscaling, scale-translate in only one direction: small to large, but not the reverse, called downscaling. However, the confluence of advances in three areas are bringing challenging problems such as shales within reach: increased computational power and scalable algorithms; high-resolution imaging and multi-modal data acquisition; and machine learning to process massive amounts of data. While these advances equip geoscientists with a wide array of experimental and computational tools, no individual tool can probe the entire gamut of heterogeneity in shales. Their effective use, therefore, requires an ability to bridge between various data types obtained at different scales. The aim of this review is to present a coherent account of computational and experimental methods that may be used to achieve just that, i.e., to perform scale translation. We provide a broader definition of scale translation, one that transcends classical homogenization and upscaling methods, but is consistent with them and accommodates notions like downscaling and data translation. After a brief introduction to homogenization, we review hybrid methods, numerical upscaling and its recent extensions, multiscale computing, high-resolution imaging, and machine learning. We place particular emphasis on multiscale computing and propose an algorithmic framework to bridge between the pore (micro) and Darcy (macro) scales. Throughout the paper, we draw comparisons between the various methods and highlight their (often hidden) similarities, differences, benefits, and pitfalls. We finally conclude with two case studies on shales that exemplify some of the methods presented.

58 GEOSCIENCES↗

DOE OSTI2023

Structural characterization of an intrinsically disordered protein complex using integrated small-angle neutron scattering and computing

Characterizing structural ensembles of intrinsically disordered proteins (IDPs) and intrinsically disordered regions (IDRs) of proteins is essential for studying structure–function relationships. Due to the different neutron scattering lengths of hydrogen and deuterium, selective labeling and contrast matching in small-angle neutron scattering (SANS) becomes an effective tool to study dynamic structures of disordered systems. However, experimental timescales typically capture measurements averaged over multiple conformations, leaving complex SANS data for disentanglement. We hereby demonstrate an integrated method to elucidate the structural ensemble of a complex formed by two IDRs. We use data from both full contrast and contrast matching with residue-specific deuterium labeling SANS experiments, microsecond all-atom molecular dynamics (MD) simulations with four molecular mechanics force fields, and an autoencoder-based deep learning (DL) algorithm. From our combined approach, we show that selective deuteration provides additional information that helps characterize structural ensembles. We find that among the four force fields, a99SB-disp and CHARMM36m show the strongest agreement with SANS and NMR experiments. In addition, our DL algorithm not only complements conventional structural analysis methods but also successfully differentiates NMR and MD structures which are indistinguishable on the free energy surface. Finally, we present an ensemble that describes experimental SANS and NMR data better than MD ensembles generated by one single force field and reveal three clusters of distinct conformations. Our results demonstrate a new integrated approach for characterizing structural ensembles of IDPs.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

The Art of Automation: Translating Electron Microscopy Workflows Into Automated Processes

Acquiring data using a scanning transmission electron microscope (STEM) is a complex, multi-step process. The intricacy of the process depends on the type of sample, composition of the material, desired results of the experiment, resolution requirement and other experimental factors. Each experiment presents unique complications, such as sample drift and contamination, that the microscopist must consider when acquiring data. All these challenges are handled fluidly and expertly by experienced microscopists, but to reach new levels of innovation in material development, including greater reproducibility, throughput, and precision, the automation of these workflows is essential. The initial phase of this work involved translating intuition-based workflows into discrete, programmable steps. Some common key stages in STEM workflows are the initial tuning, scanning the sample for areas of interest, and then acquiring the data. Each stage can be broken further into specific parameter adjustments, such as aberration correction and dwell time optimization, depending on the experiment. When deconstructing various experiments each step was assessed for automation feasibility based on the amount of real time operator decisions. There are steps that lend themselves to automation more readily than others, such as course focusing and sample screening, but there is potential for full automation of all stages with time. As an initial step, an automated montage routine was developed, allowing for the efficient acquisition of large portions of the sample without requiring continuous intervention from the operator. The automation of this small process of the procedure demonstrates the value of this capability. A major challenge in automation arises from discrepancies between commanded, reported and actual stage movements. Using systematic tests, stage movement was quantified. This error can be corrected algorithmically for more accurate workflows in the future. Expanding automation capabilities would result in larger, more efficient data acquisition which allows for more robust statistical analysis. Additionally, this work lays the groundwork for a closed loop system where machine learning algorithms would intake automatically acquired data and make real time decisions. By progressively automating this instrument, this work establishes the foundation for fully automated experimentation in transmission electron microscopy.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2004

Evaluation of Droplet Splashing Algorithm in LEWICE 3.0

The Icing Branch at NASA Glenn Research has developed a computer program to simulate ice formation on the leading edge of an aircraft wing during flight through cold, moist air. As part of the branch's current research, members have developed software known as LEWICE. This program is capable of predicting the formation of ice under designated weather conditions. The success of LEWICE is an asset to airplane manufacturers, ice protection system manufacturers, and the airline industry. Simulations of ice formation conducted in the tunnel and in flight is costly and time consuming. However, the danger of in-flight icing continues to be a concern for both commercial and military pilots. The LEWICE software is a step towards inexpensive and time efficient prediction of ice collection. In the most recent version of the program, LEWICE contains an algorithm for droplet splashing. Droplet splashing is a natural occurrence that causes accumulation of ice on aircraft surfaces. At impingement water droplets lose a portion of their mass to splashing. With part of each droplet joining the airflow and failing to freeze, early versions of LEWICE without the splashing algorithm over-predicted the collection of ice on the leading edge. The objective of my project was to determine whether the revised version of LEWICE accurately reflected the ice collection data obtained from the Icing Research Tunnel (IRT). The experimental data from the IRT was collected by Mark Potapczuk in January, March and July of 2001 and April and December of 2002. Experimental data points were the result of ice tracings conducted shortly after testing in the tunnel. Run sheets, which included a record of velocity, temperature, liquid water content and droplet diameter, served as the input of the LEWICE computer program. Parameters identical to the tunnel conditions were used to run LEWICE 2.0 and LEWICE 3.0. The results from IRT and versions of LEWICE were compared graphically. After entering the raw experimental data and computer output into a spread sheet, I mapped each ice formation onto a clean airfoil. The LEWICE output provided the data points to graphically depict ice formations developed by the program. weather conditions of runs conducted in January 2001, it was evident that the splashing algorithm of LEWICE 3.0 predicts ice formations more accurately than LEWICE 2.0. Especially at conditions with droplet size between 80 and 160 microns, the splashing algorithm of the new LEWICE version compensated for the loss of droplet mass as a result of splashing. In contrast, LEWICE 2.0 consistently over-predicted the mass of the ice in conditions with droplet size exceeding 80 microns. This evidence confirms that changes made to algorithms of LEWICE 3.0 have increased the accuracy of predicting ice collection.

Homenko, Hilary N.↗

DOE OSTI2023

Experimental Evidence on Latency in a Fleet of Controllable Water Heaters

Demand response is an important emerging part of smart grids with wide coverage in theoretical and modeling research. However, experimental evidence on the real-life behavior of controllable loads is still limited. We present observations regarding latency and communication aspects of the operation on a fleet of residential water heaters in a smart neighborhood in Atlanta, GA. Our analysis shows that latency in water heaters is not constant and does not follow a Gaussian distribution. We also find that there is a systematic relationship between latency and hour of the day. Latency was found to increase during morning and evening hours compared to the afternoon. These findings could help better plan deployment of control for demand response programs. Understanding delays associated with controlling smart devices is crucial for proper design and algorithm development for optimization, frequency of dispatch, and override detection.

communication delay↗

NASA NTRS1981

Direct numerical simulations of turbulent shear flows

Numerical simulations of wakes of axisymmetric bodies and of turbulent mixing layers are reported. The flows were assumed to be statistically homogeneous in the mean flow direction, in concert with experimental data and the self-similarity theorem. The nonlinear Navier-Stokes equations were solved by a pseudo-spectral numerical method using a 32 x 32 x 33 point grid and an algorithm for fast Fourier transforms and inverse transforms. Leapfrog time differencing was employed on nonlinear terms and time differencing on viscous terms. Towed wakes and wakes behind a self-propelled body were simulated, showing that the towed wakes exhibited a proper temporal behavior after an initial period of adjustment, including the development of a kurtosis near the wake edge, which is experimentally verifiable. The mixing-layer simulation displayed the laboratory demonstrated presence of large scale features such as vortex cores, while the lateral coherence was weak.

Metcalfe, R. W.↗

DOE OSTI2024

Physics-informed machine learning to predict solvatochromic parameters of designer solvents with case studies in CO 2 and lignin dissolution

The polarity of solvents plays a critical role in various research applications, particularly in their solubilities. Polarity is conveniently characterized by the Kamlet-Taft parameters that is, the hydrogen bonding acidity (α), the basicity (β), and the polarizability (π*). Obtaining Kamlet-Taft parameters is very important for designer solvents, namely ionic liquids (ILs) and deep eutectic solvents (DESs). However, given the unlimited theoretical number of combinations of ionic pairs in ILs and hydrogen-bond donor/acceptor pairs in DESs, experimental determination of their Kamlet-Taft parameters is impractical. To address this, the present study developed two different machine learning (ML) algorithms to predict Kamlet-Taft parameters for designer solvents using quantum chemically derived input features. The ML models developed in the present study showed accurate predictions with high R 2 and low RMSE values. Further, in the context of present interest in the circular bioeconomy, the relationship between the basicities and acidities of designer solvents and their ability to dissolve lignin and carbon dioxide (CO 2 ) is discussed. Our method thus guides the design of effective solvents with optimal Kamlet-Taft parameter values dissolving and converting biomass and CO 2 into valuable chemicals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Correlated Anion Disorder in Heteroanionic Cubic TiOF 2

Resolving anion configurations in heteroanionic materials is crucial for understanding and controlling their properties. For anion-disordered oxyfluorides, conventional Bragg diffraction cannot fully resolve the anionic structure, necessitating alternative structure determination methods. We have investigated the anionic structure of anion-disordered cubic (ReO 3 -type) TiOF 2 using X-ray pair distribution function (PDF), 19 F MAS NMR analysis, density functional theory (DFT), cluster expansion modeling, and genetic-algorithm structure prediction. Our computational data predict short-range anion ordering in TiOF 2 , characterized by predominant cis-[O 2 F 4 ] titanium coordination, resulting in correlated anion disorder at longer ranges. To validate our predictions, we generated partially disordered supercells using genetic-algorithm structure prediction and computed simulated X-ray PDF data and 19 F MAS NMR spectra, which we compared directly to experimental data. To construct our simulated 19 F NMR spectra, we derived new transformation functions for mapping calculated magnetic shieldings to predicted magnetic chemical shifts in titanium (oxy)fluorides, obtained by fitting DFT-calculated magnetic shieldings to previously published experimental chemical shift data for TiF 4 . We find good agreement between our simulated and experimental data, which supports our computationally predicted structural model and demonstrates the effectiveness of complementary experimental and computational techniques in resolving anionic structure in anion-disordered oxyfluorides. From additional DFT calculations, we predict that increasing anion disorder makes lithium intercalation more favorable by, on average, up to 2 eV, highlighting the significant effect of variations in short-range order on the intercalation properties of anion-disordered materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗