Structural Information on Supramolecular Copper(II) β-Diketonate Complexes from Atomic Force Microscopy and Analytical Ultracentrifugation
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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
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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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Experimentally informed structure optimization of amorphous TiO 2 films grown by atomic layer deposition
Amorphous titanium dioxide TiO 2 (a-TiO 2 ) has been widely studied, particularly as a protective coating layer on semiconductors to prevent corrosion and promote electron–hole conduction in photoelectrochemical reactions. The stability and longevity of a-TiO 2 is strongly affected by the thickness and structural heterogeneity, implying that understanding the structure properties of a-TiO 2 is crucial for improving the performance. This study characterized the structural and electronic properties of a-TiO 2 thin films (~17 nm) grown on Si by atomic layer deposition (ALD). Fluctuation spectra V(k) and angular correlation functions were determined with 4-dimensional scanning transmission electron microscopy (4D-STEM), which revealed the distinctive medium-range ordering in the a-TiO 2 film. A realistic atomic model of a-TiO 2 was established guided by the medium-range ordering and the previously reported short-range ordering of a-TiO 2 film, as well as the interatomic potential. The structure was optimized by the StructOpt code using a genetic algorithm that simultaneously minimizes energy and maximizes the match to experimental short- and medium-range ordering. The StructOpt a-TiO 2 model presents improved agreements with the medium-range ordering and the k-space location of the dominant 2-fold angular correlations compared with a traditional melt-quenched model. The electronic structure of the StructOpt a-TiO 2 model was studied by ab initio calculations and compared to the crystalline phases and experimental results. Finally, this work uncovered the medium-range ordering in a-TiO 2 thin films and provided a realistic a-TiO 2 structure model for further investigation of structure–property relationships and materials design. In addition, the improved multi-objective optimization package StructOpt was provided for structure determination of complex materials guided by experiments and simulations.
36 MATERIALS SCIENCE↗
Multitiered computational methodology for extracting three-dimensional rotational diffusion coefficients from x-ray photon correlation spectroscopy data without structural information
X-ray photon correlation spectroscopy (XPCS) is a powerful technique for analyzing particle systems by investigating their dynamics in suspensions across a broad range of temporal and spatial scales. This is done by illuminating samples with coherent x-ray beams and calculating the correlation function of the obtained x-ray scattering images. XPCS is uniquely suited for studying Brownian dynamics, consisting of translational and rotational diffusion. While traditional XPCS image analysis techniques can extract translational diffusion components, they are unable to estimate rotational diffusion coefficients. Here, we introduce a methodology that combines the angular-temporal cross-correlation analysis and a algorithmic framework called Multi-Tiered Estimation for Correlation Spectroscopy in 3D for estimating three-dimensional rotational diffusion coefficients from XPCS images of three-dimensional particle systems. We demonstrate our methodology for extracting rotational diffusion coefficients from XPCS data by applying it to simulated noisy x-ray images of systems of crossing nanotubes and proteins that evolve under translational and rotational Brownian motion for different diffusion rates. Furthermore, our results show that our approach determines rotational diffusion coefficients within a few percent error.
97 MATHEMATICS AND COMPUTING↗
Universal Utility Data Exchange (UUDEX) Information Structures - Rev. 1
This report summarizes the data structures developed for the demonstration version of UUDEX. They serve as an initial proposal for data structures to be proposed for standardization.
97 MATHEMATICS AND COMPUTING↗
Tree-structured information file and its subprogram subtree
Development documentation programs are considered. A document tree is defined as the syntactic representation of a document when it is divided into subdivisions such as chapters and sections; a developmental tree is also defined as a tree of information obtained during the course of the development of the computer program. A developmental subtree is emphasized and described. A printed subprogram is also included.
Mesztenyi, C. K.↗
Materials and structures
Information on materials and structures for use in space is given in viewgraph form. Information is given on the Materials and Structures Division of NASA's Office of Aeronautics and Space Technology. The Division's space research and development budget is given. Further information is given on space materials and structures, space environmental effects, radiation effects, high temperature materials research, metal matrix composites, SiC fiber reinforced titanium alloys, structural dynamics, and control of flexible structures.
Venneri, Samuel L.↗
Cost - The challenge for advanced materials and structures
Information is presented on the cost of various aircraft structures, together with methods for predicting and reducing cost. The need for the development of cost models, and of a comparative cost algorithm which could function as an engineering design tool to evaluate different design concepts, is emphasized. Efforts are underway to develop cost models that establish building-block unit cell elements that represent different material forms, geometric shapes, fabrication processes, and methods of assembly, with the purpose of expressing cost per pound or labor per pound data, with physical design and manufacture variables that a designer can visualize.
Davis, John G., Jr.↗
Toward a Machine Learning Approach to Interpreting X-ray Spectra of Trace Impurities by Converting XANES to EXAFS
The fact that the photoabsorption spectrum of a material contains information about the atomic structure, commonly understood in terms of multiple scattering theory, is the basis of the popular extended X-ray absorption spectroscopy (EXAFS) technique. How much of the same structural information is present in other complementary spectroscopic signals is not obvious. Here we use a machine learning approach to demonstrate that within theoretical models that accurately predict the EXAFS signal, the extended near-edge region does indeed contain the EXAFS-accessible structural information. We do this by exhibiting deep operator neural networks (DeepONets) that have learned the relationship between the extended and near edge portions of the X-ray absorption spectrum to predict the former from the latter. We find that we can accurately predict the EXAFS spectrum between 6 and 14 Å –1 from the first 6 Å –1 (≈100 eV) of the absorption spectrum of Cu 2 + substitutional defects in the Fe 3+ mineral hematite (α-Fe 2 O 3 ). This surprising finding implies that theoretical analyses of X-ray absorption spectra could be implemented that extract the same conclusions as high-quality EXAFS studies from spectra collected over a much smaller range of photon energies. This relaxes a host of experimental limitations related to the X-ray source and measurement sample, including collection time, minimum dopant concentration, source brilliance, and energy range. We describe the theoretical data sets and DeepONet construction and show that the resulting DeepONets produce EXAFS that recovers linear combination fits to experimental data with accuracy approaching the original ab initio calculations. We discuss the implications of our findings for minor constituent characterization and for understanding the information content of spectroscopic data more broadly, including how this approach might be applied to measured experimental spectra. In conclusion, to encourage similar efforts, the simulated X-ray spectra, machine learning, and fitting code are publicly available.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Fan Beam Emission Tomography for Laminar Fires
Obtaining information on the instantaneous structure of turbulent and transient flames is important in a wide variety of applications such as fire safety, pollution reduction, flame spread studies, and model validation. Durao et al. has reviewed the different methods of obtaining structure information in reacting flows. These include Tunable Laser Absorption Spectroscopy, Fourier Transform Infrared Spectroscopy, and Emission Spectroscopy to mention a few. Most flames emit significant radiation signatures that are used in various applications such as fire detection, light-off detection, flame diagnostics, etc. Radiation signatures can be utilized to maximum advantage for determining structural information in turbulent flows. Emission spectroscopy is most advantageous in the infrared regions of the spectra, principally because these emission lines arise from transitions in the fundamental bands of stable species such as CO2 and H2O. Based on the above, the objective of this work was to develop a fan beam emission tomography system to obtain the local scalar properties such as temperature and mole fractions of major gas species from path integrated multi-wavelength infrared radiation measurements.
Sivathanu, Yudaya↗
Efficient graph representation framework for chemical molecule similarity tasks
Graph data has emerged in numerous scientific domains and machine learning techniques have been widely used for analysis and learning of diverse data for prediction and decision. Machine learning techniques can readily address complex problems by leveraging their structural information. But graphs cannot be directly used for existing machine learning algorithms unless encoded as vectors. The problem of efficient representation of graphs is a substantial challenge in graph machine learning. In this paper, we propose a novel two-stage framework for the representation of chemical molecule graphs based on the strengths of Graph Isomorphism Networks (GINs) and Siamese autoencoders. In the first stage, the GIN model is constructed and trained using the structural information of chemical molecule graphs. Node attributes, edge attributes, and edge indices are used as input data, while graph attributes are used as labels. The GIN model effectively captures the structural characteristics of graphs and can accurately predict graph attributes, i.e., molecular properties. It also generates Graph Embeddings, represented as vectors that encode the structural information of graphs. In the second stage, Graph Embedding vectors are further optimized for downstream similarity tasks while preserving the graph structural information. The Siamese autoencoder is constructed and trained, which reduces the dimensionality of the Graph Embedding vectors, while maximizing the preservation of structural information in the original high-dimensional vectors. The resulting low-dimensional Graph Embeddings can be effectively utilized for tasks such as approximate nearest neighbor search. The experimental results demonstrate the effectiveness of our proposed framework in accurately predicting graph similarity.
Ma, Jiaji↗
Fluorescence intensity correlation imaging with high spatial resolution and elemental contrast using intense x-ray pulses
We theoretically investigate the fluorescence intensity correlation (FIC) of Ar clusters and Mo-doped iron oxide nanoparticles subjected to intense, femtosecond, and sub-femtosecond x-ray free-electron laser pulses for high-resolution and elemental contrast imaging. We present the FIC of Kα and Kαh emission in Ar clusters and discuss the impact of sample damage on retrieving high-resolution structural information and compare the obtained structural information with those from the coherent diffractive imaging (CDI) approach. We found that, while sub-femtosecond pulses will substantially benefit the CDI approach, few-femtosecond pulses may be sufficient for achieving high-resolution information with the FIC. Furthermore, we show that the fluorescence intensity correlation computed from the fluorescence of the Mo atoms in Mo-doped iron oxide nanoparticles can be used to image dopant distributions in the nonresonant regime.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Methodology for testing and validating knowledge bases
A test and validation toolset developed for artificial intelligence programs is described. The basic premises of this method are: (1) knowledge bases have a strongly declarative character and represent mostly structural information about different domains, (2) the conditions for integrity, consistency, and correctness can be transformed into structural properties of knowledge bases, and (3) structural information and structural properties can be uniformly represented by graphs and checked by graph algorithms. The interactive test and validation environment have been implemented on a SUN workstation.
Krishnamurthy, C.↗
Atmospheric Variability Experiments (AVE) and mesoscale structure
Information is presented on accuracy and resolution of AVE data sets.
Turner, R. E.↗
Modeling Flow and Transport in Fractured Rock using Machine Learning [Slides]
Fractured systems in the subsurface play a role in many natural and engineered applications such as geologic carbon sequestration, hydraulic fracturing and underground nuclear test detection. Structural information (fracture size, orientation, etc.) plays a key role in governing the dominant physics for these systems but can only be known statistically. Traditional modeling approaches either ignore or idealize structural information at these larger scales because we lack a computational framework that utilizes it in its entirety. The work presented here integrates computational physics, machine learning and graph theory to make a paradigm shift from computationally intensive high-fidelity models to coarse-scale graphs without loss of critical structural information. We exploit the underlying discrete structure of fracture networks in systems considering flow through fractures and fracture propagation. We demonstrate that compact graph representations require significantly fewer degrees of freedom (dof) to capture micro-fracture information and further accelerate these models with Machine Learning.
58 GEOSCIENCES↗
Multitemporal diurnal AVIRIS images of a forested ecosystem
Both physiological and ecosystem structural information may be derived from diurnal images. Structural information may be inferred from changes in canopy shadows between images and from changes in spectral composition due to changes in proportions of subpixel mixing resulting from the differences in sun/view angles. Physiological processes having diurnal scales also may be measurable if a stable basis for spectral comparison can be established. Six diurnal images of an area east of Mt. Shasta, CA were acquired on 22 Sep. 1989. This unique diurnal data set provided an opportunity to test the consistency of endmember fractions and residuals. It was expected that shade endmember abundances would show the greatest change as lighting geometry changed and less change in the normalized fractional proportion of other endmembers. Diurnal changes in spectral features related to physiological characteristics may be identifiable as changes in wavelength specific residuals.
Ustin, Susan L.↗
Merging IceSAT GLAS and Terra MODIS Data in Order to Derive Forest Type Specific Tree Heights in the Central Siberian Boreal Forest
Mapping of boreal forest's type, biomass, and other structural parameters are critical for understanding of the boreal forest's significance in the carbon cycle, its response to and impact on global climate change. We believe the nature of the forest structure information available from MISR and GLAS can be used to help identify forest type, age class, and estimate above ground biomass levels beyond that now possible with MODIS alone. The ground measurements will be used to develop relationships between remote sensing observables and forest characteristics and provide new information for understanding forest changes with respect to environmental change. Lidar is a laser altimeter that determines the distance from the instrument to the physical surface by measuring the time elapsed between the pulse emission and the reflected return. Other studies have shown that the returned signal may identify multiple returns originating from trees, building and other objects and permits the calculation of their height. Studies using field data have shown that lidar data can provide estimates of structural parameters such as biomass, stand volume and leaf area index and allows remarkable differentiation between primary and secondary forest. NASA's IceSAT Geoscience Laser Altimeter System (GLAS) was launched in January 2003 and collected data during February and September of that year. This study used data acquired over our study sites in central Siberia to examine the GLAS signal as a source of forest height and other structural characteristics. The purpose of our Siberia project is to improve forest cover maps and produce above-ground biomass maps of the boreal forest in Northern Eurasia from MODIS by incorporating structural information inherent in the Terra MISR and ICESAT Geoscience Laser Altimeter System (GLAS) instruments. A number of forest cover classifications exist for the boreal forest. We believe the limiting factor in these products is the lack of structural information, particularly in the vertical dimension. The emphasis of this project is to improve upon satellite maps of boreal forest structure parameters (i.e. height and biomass) using temporal, multi-angle, and vertical profile information of GLAS data. The existing and near future lidar data is useful for demonstrating these techniques and pursuing current estimates. Future lidar missions may be several years in the future, so we will work other new data sets that may aide in biomass estimates such as ALOS PALSAR We will continue this work to produce an accurate map of current above ground forest phytomass/carbon storage possible for the study area. We plan to develop, test, and integrate remote sensing methods for extracting forest canopy structure measures. We are compiling our field measurements and will compare them with the remote sensing methods where possible. We also be able to produce a realistic error bound on the remotely sensed carbon estimates.
Ranson, K. Jon↗
Generating SBoMs Utilizing Structured Threat Information Expression JSON bundles
With cyber-attacks on the rise, information is one of the first lines of defense. Now more than ever, security experts and developers need efficient ways to know if their software may be outdated or vulnerable to emerging threats. By generating a Software Bill of Material based on STIX2/JSON bundles, security experts and developers can ensure that they know where to find what can go wrong with their systems before the hackers do. As part of the Infrastructure Expression project, Idaho National Laboratory (INL) is currently working on ways that can aid in the development of efficient SBOMs using Structured Threat Information Expression (STIX). Doing so can provide an efficient first line of defense for detection and monitoring that can be easily used by cyber personnel from beginners to highly skilled experts.
97 MATHEMATICS AND COMPUTING↗