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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 775 records · Page 43

Deep data analytics for genetic engineering of diatoms linking genotype to phenotype via machine learning

Abstract Genome engineering for materials synthesis is a promising avenue for manufacturing materials with unique properties under ambient conditions. Biomineralization in diatoms, unicellular algae that use silica to construct micron-scale cell walls with nanoscale features, is an attractive candidate for functional synthesis of materials for applications including photonics, sensing, filtration, and drug delivery. Therefore, controllably modifying diatom structure through targeted genetic modifications for these applications is a very promising field. In this work, we used gene knockdown in Thalassiosira pseudonana diatoms to create modified strains with changes to structural morphology and linked genotype to phenotype using supervised machine learning. An artificial neural network (NN) was developed to distinguish wild and modified diatoms based on the SEM images of frustules exhibiting phenotypic changes caused by a specific protein (Thaps3_21880), resulting in 94% detection accuracy. Class activation maps visualized physical changes that allowed the NNs to separate diatom strains, subsequently establishing a specific gene that controls pores. A further NN was created to batch process image data, automatically recognize pores, and extract pore-related parameters. Class interrelationship of the extracted paraments was visualized using a multivariate data visualization tool, called CrossVis, and allowed to directly link changes in morphological diatom phenotype of pore size and distribution with changes in the genotype.

59 BASIC BIOLOGICAL SCIENCES↗

Design of a graphical user interface for few-shot machine learning classification of electron microscopy data

The recent growth in data generation by modern electron microscopes requires rapid, scalable, and flexible approaches to image segmentation and analysis. Few-shot machine learning, which can richly classify images from a handful of user-provided examples, is a promising route to high-throughput analysis. However, current command-line implementations of such approaches can be slow and unintuitive to use, lacking the real-time feedback necessary to perform effective classification. Here we report on the development of a Python-based graphical user interface that enables end users to easily conduct and visualize the output of few-shot learning models. This interface is portable and can be hosted locally or on the web, providing the opportunity to reproducibly conduct, share, and crowd-source few-shot analyses.

97 MATHEMATICS AND COMPUTING↗

Nonlinear Analysis of a Two-Parachute System Undergoing Pendulum Motion

Motion resembling that of a pendulum undergoing large-amplitude limit cycle oscillation was observed during a series of flight tests of an unoccupied Orion Capsule Parachute Assembly System (CPAS) comprised of two parachutes and a capsule payload. Large excursions away from vertical by the capsule could cause it to strike the ground or ocean at a large angle with respect to vertical, or at a large horizontal speed. These conditions are undesirable because they would endanger the occupants of the capsule in an actual mission. A simplified planar dynamics model in conjunction with a nonlinear normal force coefficient vs. angle of attack model serves as the basis of an analytical investigation of the fundamental dynamics of this pendulum motion. Output error methodology from system identification theory was used to identify the parameters of the nonlinear aerodynamics model. The identified model yielded excellent comparison with portions of flight test data where the pendulum motion occurred. Due to the inherent nonlinear nature of the pendulum motion limit cycle, traditional nonlinear analysis techniques were applied to gain further insight into the system. Lyapunov’s direct method provided mathematical proof in the absolute stability of the pendulum mode. Describing Function method was used to predict the amplitude and frequency of the limit cycle oscillation. Finally, phase plane analysis allowed easy visualization on the size and shape of the limit cycle with respect to variations in key aerodynamic parameters.

Pei, Jing↗

Enhancing the applicability of multicomponent time-dependent density functional theory

The multicomponent extension of time-dependent density functional theory (TDDFT) within the nuclear-electronic orbital (NEO) framework enables the calculation of both electronic and vibrational excitations simultaneously. In this NEO-TDDFT approach, all electrons and select nuclei, typically protons, are treated quantum mechanically on the same level. Herein, the dependence of the proton vibrational excitation energies on the nuclear and electronic basis sets is examined. Protonic basis sets that include f basis functions in conjunction with substantial electronic basis sets for the quantum hydrogen are found to produce accurate proton vibrational excitation energies that are mostly within ~30 cm -1 of reference values for the molecules studied. The NEO-TDDFT approach is shown to be effective for open-shell as well as closed-shell systems. Additionally, an approach for computing and visualizing the nuclear transition densities associated with the proton vibrational excitations is implemented. These nuclear transition densities are important for characterizing the proton vibrational excitations and determining the spatial orientations of the corresponding vibrational modes. These capabilities are essential for a variety of applications, including the incorporation of anharmonic effects into molecular vibrational frequency calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Kronoseismology. IV. Six Previously Unidentified Waves in Saturn’s Middle C Ring

Recent studies of stellar occultations observed by the Visual and Infrared Mapping Spectrometer on board the Cassini spacecraft have demonstrated that multiple spiral wave structures in Saturn’s rings are probably generated by normal-mode oscillations inside the planet. Wavelet-based analyses have been able to unambiguously determine both the number of spiral arms and the rotation rate of many of these patterns. However, there are many more planetary normal modes that should have resonances in the rings, implying that many normal modes do not have sufficiently large amplitudes to generate obvious ring waves. Fortunately, recent advances in wavelet analysis allow weaker wave signals to be uncovered by combining data from multiple occultations. These new analytical tools reveal that a pattern previously identified as a single spiral wave actually consists of two superimposed waves, one with five spiral arms rotating at 1593.°6/day and one with 11 spiral arms rotating at 1450.°5/day. Furthermore, a broad search for new waves revealed four previously unknown wave patterns with six, seven, eight, and nine spiral arms rotating around the planet at 1538.°2/day, 1492.°5/day, 1454.°2/day, and 1421.°8/day, respectively. These six patterns provide precise frequencies for another six fundamental normal modes inside Saturn, yielding what is now a complete sequence of fundamental sectoral normal modes with azimuthal wavenumbers from 2 to 10. These frequencies should place strong constraints on Saturn’s interior structure and rotation rate, while the relative amplitudes of these waves should help clarify how the corresponding normal modes are excited inside the planet.

79 ASTRONOMY AND ASTROPHYSICS↗

A method and data for video monitor sizing

The paper outlines an approach consisting of using analytical methods and empirical data to determine monitor size constraints based on the human operator's CRT viewing requirements in a context where panel space and volume considerations for the Space Shuttle aft cabin constrain the size of the monitor to be used. Two cases are examined: remote scene imaging and alphanumeric character display. The central parameter used to constrain monitor size is the ratio M/L where M is the monitor dimension and L the viewing distance. The study is restricted largely to 525 line video systems having an SNR of 32 db and bandwidth of 4.5 MHz. Degradation in these parameters would require changes in the empirically determined visual angle constants presented. The data and methods described are considered to apply to cases where operators are required to view via TV target objects which are well differentiated from the background and where the background is relatively sparse. It is also necessary to identify the critical target dimensions and cues.

Kirkpatrick, M., III↗

A Processing and Analytics System for Microscopy Data Workflows: The Pycroscopy Ecosystem of Packages

Major advancements in fields as diverse as biology and quantum computing have relied on a multitude of microscopy techniques. Despite the considerable proliferation of these instruments, significant bottlenecks remain in terms of processing, analysis, storage, and retrieval of the acquired datasets. Aside from lack of file standards, individual domain-specific analysis packages are often disjoint from the underlying datasets, and thus keeping track of analysis and processing steps remains tedious for the end-user, hampering reproducibility. Here, in this study, the pycroscopy ecosystem of packages is introduced, an open-source python-based ecosystem underpinned by a common data model. The data model, termed the N-dimensional spectral imaging data format, is realized in pycroscopy's sidpy package. This package is built on top of dask arrays, thus leveraging dask array attributes, but expanding them to accelerate microscopy relevant analysis and visualization. Several examples of the use of the pycroscopy ecosystem to create workflows for data ingestion and analysis of scanning transmission electron microscopy (STEM) and scanning probe microscopy data are shown. Adoption of such standardized routines will be critical to usher in the next generation of autonomous instruments where processing, computation, and meta-data storage will be critical to overall experimental operations.

97 MATHEMATICS AND COMPUTING↗

A measure of active interfaces in supported catalysts for high-temperature reactions

Formulating knowledge of structure-function relationships in heterogeneous catalysis is central to the design of efficient catalysts; yet, the elucidation of dominant reaction sites has remained as a challenge. Here, in this paper, we present a methodology that can be used to visualize metal-gas and metal-oxide-gas interfaces in three dimensions and to quantify their catalytic activity levels. As a case study, CH 4 oxidation occurring in a Pt/CeO 2 system is chosen. By employing thermally robust Pt@CeO 2 model catalysts with size-tunable and monodisperse cores, and gas-permeable shells, we reconstruct a series of structures in 3D via electron tomography and match the information to activity data and theoretical calculations. This strategy reveals that two different interfaces catalyze the CH 4 oxidation and that their contribution to the overall rate changes with the Pt size, temperature, and gas atmosphere. Our results provide an analytic platform on which to explore reaction pathways and mechanisms applicable to multiple reactions and materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Flow studies in close-coupled ventral nozzles for STOVL aircraft

Flow in a generic ventral nozzle system was studied experimentally and analytically with the PARC3D computational fluid dynamics program (a full Navier-Stokes equations solver) in order to evaluate the program's ability to predict system performance and internal flow patterns. A generic model of a tailpipe with a rectangular ventral nozzle, about one-third of full size, was tested with unheated air at steady-state pressure ratios up to 4.0. Measurements showed about 5.5 percent flow-turning loss and reasonable nozzle performance coefficients. The flow turned more than the designed 90 deg, causing an aftward axial component in the total thrust. Flow behavior into and through the ventral duct is discussed and illustrated with paint streak flow visualization photographs. PARC3D graphic images are shown for comparison with the experiment photographs. The program successfully predicted internal flow patterns; it also computed thrust and discharge coefficients within 1 percent of measured values.

Mcardle, Jack G.↗

High Amplitude Acoustic Behavior of a Slit-Orifice Backed by a Cavity

The objective of the study reported here was to acquire detailed acoustic data and limited and flow visualization data for numerical validation a new model of sound absorption by a very narrow rectangular slit backed by a cavity. The sound absorption model is being developed by Dr. C. K. W. Tam of Florida State University. This report documents normal incidence impedance measurements of a singular rectangular slit orifice with no mean flow. All impedance measurements are made within a 1.12 inch (28.5 mm) diameter impedance tube using the two-microphone method for several frequencies in the range 1000-6000Hz and incident sound pressure levels in the range 130 - 150 dB. In the interest of leaving the analysis of the data to the developers of more advanced analytical and computational models of sound absorption by narrow slits, we have refrained from giving our own explanations of the observed results, although many of the observed results can be explained using the classical explanations of sound absorption by orifices.

Ahuja, K. K.↗

Imaging plant metabolism in situ

Abstract Mass spectrometry imaging (MSI) has emerged as an invaluable analytical technique for investigating the spatial distribution of molecules within biological systems. In the realm of plant science, MSI is increasingly employed to explore metabolic processes across a wide array of plant tissues, including those in leaves, fruits, stems, roots, and seeds, spanning various plant systems such as model species, staple and energy crops, and medicinal plants. By generating spatial maps of metabolites, MSI has elucidated the distribution patterns of diverse metabolites and phytochemicals, encompassing lipids, carbohydrates, amino acids, organic acids, phenolics, terpenes, alkaloids, vitamins, pigments, and others, thereby providing insights into their metabolic pathways and functional roles. In this review, we present recent MSI studies that demonstrate the advances made in visualizing the plant spatial metabolome. Moreover, we emphasize the technical progress that enhances the identification and interpretation of spatial metabolite maps. Within a mere decade since the inception of plant MSI studies, this robust technology is poised to continue as a vital tool for tackling complex challenges in plant metabolism.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

High Amplitude Acoustic Behavior of a Slit-Orifice Backed by a Cavity

The objective of this study was to acquire detailed acoustic data and limited flow visualization data for numerical validation of a new model of sound absorption by a very narrow rectangular slit backed by a cavity. The sound absorption model is that being developed by Dr. C. K. W. Tam of Florida State University. This report documents normal incidence impedance measurements of a singular rectangular slit orifice with no mean flow. All impedance measurements are made within a 1.12 inch (28.5 mm) diameter impedance tube using the two-microphone method for several frequencies in the range 1000 - 6000Hz and incident sound pressure levels in the range 130 - 150 dB. In the interest of leaving the analysis of the data to the developers of more advanced Analytical and computational models of sound absorption by narrow slits, we authors have refrained from giving our own explanations of the observed results, although many of the observed results can be explained using the classical understanding of sound absorption by orifices.

Ahuja, K. K.↗

Cryogenic Propellant Feed System Analytical Tool Development

The Propulsion Systems Branch at NASA s Lyndon B. Johnson Space Center (JSC) has developed a parametric analytical tool to address the need to rapidly predict heat leak into propellant distribution lines based on insulation type, installation technique, line supports, penetrations, and instrumentation. The Propellant Feed System Analytical Tool (PFSAT) will also determine the optimum orifice diameter for an optional thermodynamic vent system (TVS) to counteract heat leak into the feed line and ensure temperature constraints at the end of the feed line are met. PFSAT was developed primarily using Fortran 90 code because of its number crunching power and the capability to directly access real fluid property subroutines in the Reference Fluid Thermodynamic and Transport Properties (REFPROP) Database developed by NIST. A Microsoft Excel front end user interface was implemented to provide convenient portability of PFSAT among a wide variety of potential users and its ability to utilize a user-friendly graphical user interface (GUI) developed in Visual Basic for Applications (VBA). The focus of PFSAT is on-orbit reaction control systems and orbital maneuvering systems, but it may be used to predict heat leak into ground-based transfer lines as well. PFSAT is expected to be used for rapid initial design of cryogenic propellant distribution lines and thermodynamic vent systems. Once validated, PFSAT will support concept trades for a variety of cryogenic fluid transfer systems on spacecraft, including planetary landers, transfer vehicles, and propellant depots, as well as surface-based transfer systems. The details of the development of PFSAT, its user interface, and the program structure will be presented.

Lusby, Brian S.↗

Visualizing Charge Transport and Nanoscale Electrochemistry by Hyperspectral Kelvin Probe Force Microscopy

Charge-transport and electrochemical processes are heavily influenced by the local microstructure. Kelvin probe force microscopy (KPFM) is a widely used technique to map electrochemical potentials at the nanometer scale; however, it offers little information on local charge dynamics. In this study, we implement a hyperspectral KPFM approach for spatially mapping bias-dependent charge dynamics in timescales ranging from the sub-millisecond to the second regime. As a proof of principle, we investigate the role mobile surface charges play in a three-unit-cell LaAlO 3 /SrTiO 3 oxide heterostructure. We explore machine learning approaches to assist with visualization, pattern recognition, and interpretation of the information-rich data sets. Linear unmixing methods reveal hidden bias-dependent interfacial processes, most likely water splitting, which are essentially unnoticed by functional fitting of the dynamic response alone. Hyperspectral KPFM will be beneficial for investigating nanoscale charge transport and local reactivity in systems involving a possible combination of electronic, ionic, and electrochemical phenomena.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Three-dimensional imaging of grain boundaries via quantitative fluorescence X-ray tomography analysis

Abstract Three-dimensional visualization of material composition within multiple grains and across complex networks of grain boundaries at nanoscales can provide new insight into the structure evolution and emerging functional properties of the material for diverse applications. Here, using nanoscale scanning X-ray fluorescence tomography, coupled with an advanced self-absorption correction algorithm developed in this work, we analyze the three-dimensional gain distributions and compositions in a Ce 0.8 Gd 0.2 O 2-δ -CoFe 2 O 4 mixed ionic-electronic conductor system with high accuracy and statistical significance. Our systematic investigation reveals an additional emergent phase and uncovers highly intriguing composition stability ranges for the multiple material phases within this system. The presented visualization of composition variations across complex interfaces, supported by our quantitative composition analysis, discloses mechanistic pathways of the diverse phase transformations occurring in the material synthesis, providing insights for the optimization of transport properties in the mixed ionic-electronic conductor system.

36 MATERIALS SCIENCE↗

Analyzing a 35-Year Hourly Data Record: Why So Difficult?

At the Goddard Distributed Active Archive Center, we have recently added a 35-Year record of output data from the North American Land Assimilation System (NLDAS) to the Giovanni web-based analysis and visualization tool. Giovanni (Geospatial Interactive Online Visualization ANd aNalysis Infrastructure) offers a variety of data summarization and visualization to users that operate at the data center, obviating the need for users to download and read the data themselves for exploratory data analysis. However, the NLDAS data has proven surprisingly resistant to application of the summarization algorithms. Algorithms that were perfectly happy analyzing 15 years of daily satellite data encountered limitations both at the algorithm and system level for 35 years of hourly data. Failures arose, sometimes unexpectedly, from command line overflows, memory overflows, internal buffer overflows, and time-outs, among others. These serve as an early warning sign for the problems likely to be encountered by the general user community as they try to scale up to Big Data analytics. Indeed, it is likely that more users will seek to perform remote web-based analysis precisely to avoid the issues, or the need to reprogram around them. We will discuss approaches to mitigating the limitations and the implications for data systems serving the user communities that try to scale up their current techniques to analyze Big Data.

computational performance↗

Catching the Killer: Dynamic Disorder Design Rules for Small–Molecule Organic Semiconductors

Small-molecule organic semiconductors are promising materials for applications ranging from solar cells to medical sensors. Their nearly infinite design space means that, in theory, it is possible to tailor the material to the exact specifications of a particular application. In reality; however, design rules to improve mobility (μ) remain elusive because of the complex calculations required to understand its limiters. Transient localization theory posits that charge carriers are slowed down by the collective phonon motions, called dynamic disorder, which localize charge carriers temporarily. Traditionally, a mode-by-mode analysis is performed to try and identify “killer” modes. Herein, the flaws are demonstrated with this analysis and present a streamlined simulation workflow that simplifies simulation of dynamic disorder and enables engineering of new molecular structures based on phonon dynamics. This workflow is combined with a novel visualization technique that enables per-atom insights into how μ is limited. Furthermore, this workflow is applied and analyzed to a series of -acenes and a series of BTBT-based molecules. Then design rules are identified in each series that identify possible ways to improve the μ beyond current experimental limits using phonon engineering.

36 MATERIALS SCIENCE↗

Imaging interfacial topography with coherent x-ray reflectivity

The use of coherent x-ray reflectivity to image interfaces is illustrated using model calculations for three cases: a thin film, a semi-infinite substrate, and a coherently strained epitaxial thin film. The intensities and phases of the coherent scattering signals are calculated based on a fully atomistic model (where the phases are assumed to have been recovered by a phasing algorithm). Here, we describe the characteristics of the effective density that are obtained by direct inverse Fourier transformation of the complex structure factors, using a window function to define the data range. These effective densities include significant artifacts like oscillations and negative values derived from the finite vertical momentum transfer of the window function. Two approaches are described to extract the surface topography from the effective densities for three-dimensional visualization: (i) multiplying the effective density by a phase factor and (ii) analyzing the data as a hybrid structure factor F(x, Q z ). The explicit surface sensitivity and specificity of measurements is illustrated when the film or substrate Bragg peaks are excluded. These considerations show that images of interfacial topography can be obtained using currently available experimental capabilities with parameters corresponding to epitaxial thin films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗