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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 451 records · Page 25

Variational encoder geostatistical analysis (VEGAS) with an application to large scale riverine bathymetry

Estimation of riverbed profiles, also known as bathymetry, plays a vital role in many applications, such as safe and efficient inland navigation, prediction of bank erosion, land subsidence, and flood risk management. The high cost and complex logistics of direct bathymetry surveys, i.e, depth imaging, have encouraged the use of indirect measurements such as surface flow velocities. However, estimating high-resolution bathymetry from indirect measurements is an inverse problem that can be computationally challenging. Here, we propose a reduced-order model (ROM) based approach that utilizes a variational autoencoder (VAE), a type of deep neural network with a narrow layer in the middle, to compress bathymetry and flow velocity information and accelerate bathymetry inverse problems from flow velocity measurements. In our application, the shallow-water equations (SWE) with appropriate boundary conditions (BCs), e.g., the discharge and/or the free surface elevation, constitute the forward problem, to predict flow velocity. Then, ROMs of the SWEs are constructed on a nonlinear manifold of low dimensionality through a variational encoder and the bathymetry inversion problem is derived on the low-dimensional latent space in a Hierarchical Bayesian setting. Further, the reformulation allows variational inference with a small number (e.g., $\mathscr{O}$ (100) of ROM runs and efficient uncertainty quantification. We have tested our inversion approach on a one-mile reach of the Savannah River, GA, USA. Once the neural network is trained (offline stage), the proposed technique can perform the inversion operation orders of magnitude faster than traditional inversion methods that are commonly based on linear projections, such as principal component analysis (PCA), or the principal component geostatistical approach (PCGA). Furthermore, tests show that the algorithm can estimate the bathymetry with good accuracy even with sparse flow velocity measurements.

54 ENVIRONMENTAL SCIENCES↗

Structural and Interphasial Stabilities of Sulfurized Polyacrylonitrile (SPAN) Cathode

Sulfurized polyacrylonitrile (SPAN) has attracted a lot of attention because of its low cost, high capacity, and great reversibility. Due to its structural complexity and amorphous nature, reaction mechanism of SPAN is little understood. Here, for this paper, we study the structural and interphasial changes of SPAN using synchrotron-based pair distribution function (PDF) analysis and soft X-ray absorption spectroscopy (sXAS). PDF identifies key structural features, including C–S bond, sulfur dimer, and sulfur chain in SPAN. The sulfur dimer bridging the pyridine network partially converts to sulfur chain during the first charging. In the following cycles, sulfur chain goes through lithiation and delithiation with reversibility dependent on the electrolytes. SXAS reveals surface changes of SPAN. After the first cycle, a negatively charged carbon or fused benzene layer is formed, on top of which is another layer formed by the electrolyte decomposition. The layer formed by localized high concentration electrolyte is stable during cycling.

25 ENERGY STORAGE↗

Link Winds: A visual data analysis system and its application to the atmospheric ozone depletion problem

The Linked Windows Interactive Data System (LinkWinds) is a prototype visual data exploration system resulting from a NASA Jet Propulsion Laboratory (JPL) program of research into the application of graphical methods for rapidly accessing, displaying, and analyzing large multi variate multidisciplinary data sets. Running under UNIX it is an integrated multi-application executing environment using a data-linking paradigm to dynamically interconnect and control multiple windows containing a variety of displays and manipulators. This paradigm, resulting in a system similar to a graphical spreadsheet, is not only a powerful method for organizing large amounts of data for analysis, but leads to a highly intuitive, easy-to-learn user interface. It provides great flexibility in rapidly interacting with large masses of complex data to detect trends, correlations, and anomalies. The system, containing an expanding suite of non-domain-specific applications, provides for the ingestion of a variety of data base formats and hard -copy output of all displays. Remote networked workstations running LinkWinds may be interconnected, providing a multiuser science environment (MUSE) for collaborative data exploration by a distributed science team. The system is being developed in close collaboration with investigators in a variety of science disciplines using both archived and real-time data. It is currently being used to support the Microwave Limb Sounder (MLS) in orbit aboard the Upper Atmosphere Research Satellite (UARS). This paper describes the application of LinkWinds to this data to rapidly detect features, such as the ozone hole configuration, and to analyze correlations between chemical constituents of the atmosphere.

Jacobson, Allan S.↗

Reconfigurable Data Communications Packet-Switch Emulation Test Bed Demonstrated

The Communications Technology Division at the NASA Lewis Research Center has an ongoing program to develop advanced switching and routing technology concepts for future satellite onboard processing systems. Through a university grant as a part of this research, the Cleveland State University is using a flexible reconfigurable data communications packet switch emulation test bed to investigate packet switching techniques. Because of the switching speed and protocol complexity, implementing a data communications network is a tremendous task. Various alternatives should be carefully studied and evaluated in the development stage so that the optimal system configuration can be obtained and implemented later. Therefore, it is desirable to predict the performance of the network before it is actually constructed. This is especially true in the case of satellite systems. In the past, theoretical analysis, software simulation, and prototyping were used to evaluate performance. However, each method has its drawback. There are basic tradeoffs among accuracy, cost, and required evaluation time. No method is completely satisfactory.

Chu, Pong P.↗

Zentropy Theory for Transformative Functionalities of Magnetic and Superconducting Materials

The proposed research developed the zentropy theory through applications to complex magnetic materials and superconductors under the hypothesis that the emergent properties of complex magnetic materials and superconductors can be predicted by statistical mechanics of ergodic microstates with their partition functions computed from DFT-predicted free energies. The key objective is to develop approaches to systematically determine the types and number of microstates and the supercell size in DFT-based calculations through convergency of macroscopic functionalities, with the incorporation of our mixed-space approach accounting for the interactions between periodic supercells. In addition to use scientific intuitions to guide the design of important microstates, the key innovation of the proposed research is to integrate the domain knowledge and the material-property-descriptor database (MPDD) with 4 million microstates, which is supported by our deep neural network machine learning models (SIPFENN: structure-informed prediction of formation energy using neural networks) and integrated with our high throughput DFT Tool Kit (DFTTK). For complex magnetic materials, one of the objectives is to develop approaches to calculate short-range ordering from the statistical distribution of each microstate. For superconductors, the divergency of quasiparticle effective mass at a quantum critical point will be investigated, and the superconducting and non-superconducting microstates will be delineated through analysis of electronic band structure, density of states, charge density, and Fermi surface.

36 MATERIALS SCIENCE↗

Technology Infusion of CodeSonar into the Space Network Ground Segment (RII07): Software Assurance Symposium Technical Summary

Presents a source code analysis tool (CodeSonar) for use in the Space Network Ground Segment. The Space Network requires 99.9% proficiency and 97.0% availability of systems. Software has historically accounted for an annual average of 28% of the Space Network loss of availability and proficiency. CSCI A and CSCI B account for 42% of the previous eight months of software data loss. The technology infusion of CodeSonar into the Space Network Ground segment is meant to aid in determining the impact of the technology on the project both in the expenditure of effort and the technical results of the technology. Running a CodeSonar analysis and performing a preliminary review of the results averaged 3.5 minutes per finding (approximately 20 hours total). An additional 40 hours is estimated to analyze the 37 findings deemed too complex for the initial review. Using CodeSonar's tools to suppress known non-problems, delta tool runs will not repeat findings that have been marked as non-problems, further reducing the time needed for review. The 'non-interesting' finding rate of 70% is a large number, but filtering, search, and detailed contextual features of CodeSonar reduce the time per finding. Integration of the tool into the build process may also provide further savings by preventing developers from having to configure and operate the tool separately. These preliminary results show the tool to be easy to use and incorporate into the engineering process. These findings also provide significant potential improvements in proficiency and availability on the part of the software. As time-to-fix data become available a better cost trade can be made on person hours saved versus tool cost. Selective factors may be necessary to determine where best to apply CodeSonar to balance cost and benefits.

Benson, Markland J.↗

Validation of TRMM Multi-Satellite Precipitation Analysis (TMPA) Products in the Peruvian Andes

The relevance of accurate and timely rainfall estimates cannot be overstated. The rainfall gauge network is still insufficient across significant areas worldwide. Rainfall estimates fromspaceborne sensors present an opportunity to supplement the existing network and enable the development of critical, near real time applications. However, the societal benefits of such systems can only be realized if the estimates are properly validated and the performance of existing products accurately described. In this study, two products generated by the Tropical Rainfall Measuring Mission (TRMM) Multisatellite Precipitation Analysis (TMPA) are validated for the Peruvian Andes. This is a region of complex topography that poses significant challenges to the retrieval of rainfall values fromspace. The TMPA products, both research grade (3B42V7) and near real time (3B42RT), are compared against in situ data. Different observation lengths are studied and the results are analyzed in light of geographic, topographic and climatic constraints. The Time Series of the science grade product were also studied under Dynamic TimeWarping and Hierarchical Clustering to streamline intertile comparisons. The TMPA products showa good agreementwith the gauge values, especially formore prolonged observation periods (over 8 days). The validation results display a strong regional dependence as a consequence of differences in the climate and topography. This region-specific performance calls for additional, detailed case studies and localized validation efforts. Overall the TMPAwas found to performadequately and provide quality information for a number of applications requiring timely estimates in convenient formats.

satellites↗

SNPeffect: identifying functional roles of SNPs using metabolic networks

Genetic sources of phenotypic variation have been a focus of plant studies aimed at improving agricultural yield and understanding adaptive processes. Genome-wide association studies identify the genetic background behind a trait by examining associations between phenotypes and single-nucleotide polymorphisms (SNPs). Although such studies are common, biological interpretation of the results remains a challenge; especially due to the confounding nature of population structure and the systematic biases thus introduced. Here, we propose a complementary analysis (SNPeffect) that offers putative genotype-to-phenotype mechanistic interpretations by integrating biochemical knowledge encoded in metabolic models. SNPeffect is used to explain differential growth rate and metabolite accumulation in A. thaliana and P. trichocarpa accessions as the outcome of SNPs in enzyme-coding genes. To this end, we also constructed a genome-scale metabolic model for Populus trichocarpa, the first for a perennial woody tree. As expected, our results indicate that growth is a complex polygenic trait governed by carbon and energy partitioning. The predicted set of functional SNPs in both species are associated with experimentally characterized growth-determining genes and also suggest putative ones. Functional SNPs were found in pathways such as amino acid metabolism, nucleotide biosynthesis, and cellulose and lignin biosynthesis, in line with breeding strategies that target pathways governing carbon and energy partition.

54 ENVIRONMENTAL SCIENCES↗

Performance Prediction of Big Data Transfer Through Experimental Analysis and Machine Learning

Big data transfer in next-generation scientific ap- plications is now commonly carried out over connections with guaranteed bandwidth provisioned in High-performance Net- works (HPNs) through advance bandwidth reservation. To use HPN resources efficiently, provisioning agents need to carefully schedule data transfer requests and allocate appropriate band- widths. Such reserved bandwidths, if not fully utilized by the requesting user, could be simply wasted or cause extra overhead and complexity in management due to exclusive access. This calls for the capability of performance prediction to reserve bandwidth resources that match actual needs. Towards this goal, we employ machine learning algorithms to predict big data transfer perfor- mance based on extensive performance measurements, which are collected over a span of several years from a large number of data transfer tests using different protocols and toolkits between various end sites on several real-life physical or emulated HPN testbeds. We first identify a comprehensive list of attributes involved in a typical big data transfer process, including end host system configurations, network connection properties, and control parameters of data transfer methods. We then conduct an in-depth exploratory analysis of their impacts on application- level throughput, which provides insights into big data transfer performance and motivates the use of machine learning. We also investigate the applicability of machine learning algorithms and derive their general performance bounds for performance prediction of big data transfer in HPNs. Experimental results show that, with appropriate data preprocessing, the proposed machine learning-based approach achieves 95% or higher pre- diction accuracy in up to 90% of the cases with very noisy real-life performance measurements.

Yun, Daqing↗

A Novel Machine Learning Method for Surface PM2.5 Estimations from Geostationary Satellites

Particulate matter (PM) with a diameter of less or equal to 2.5 μm, known as PM , affects human health as it penetrates the respiratory system. The Environmental Protection Agency (EPA) measures the atmospheric concentration of PM using air quality monitors stationed throughout the Continental United States (CONUS). Such measurements are points on a spatial domain and therefore, might not be representative of the air quality at nearby areas considering that the composition of the atmosphere is highly variable from place to place. Satellite based AOD permits a spatially uniform means of estimating PM and new geostationary satellites provide high temporal and spatial resolution estimation of AOD. However, the concentration of PM is non-linearly dependent on other atmospheric parameters that include relative humidity, temperature, and height of the planetary boundary layer. This information may be estimated at similar spatial and temporal resolutions as AOD from numerical modeling such as from the National Oceanic and Atmospheric Administration’s (NOAA) High Resolution Rapid Refresh (HRRR) model which resolves near real-time atmospheric conditions over the CONUS. The estimation of PM concentration is a multi-parametric problem that considers the effect of temporal dependencies among the different parameters. Deep learning approaches are appropriate for such complex estimation problems as they intrinsically capture relations among multiple non-linear parameters. This study compares deep-learning methods to traditional regression analysis to demonstrate the capabilities of these methods in predicting PM2.5 concentrations. Additionally, a novel ensemble learning approach is employed to identify scientific processes that could further improve the estimation of PM concentration. Utilizing Long Short-Term Memory (LSTM) neural networks, which are suitable for multivariate time series estimation problems as they are capable of learning long-term dependencies, individual models are created for each EPA station and trained on the aforementioned dataset collocated over each station. Individual station models are merged if the model's performance is improved by reducing the root mean squared error (RMSE) metric. This ensemble training method ultimately reduces the RMSE value. Evaluation of these results provide insights into physical processes and related observable parameters that may contribute to PM concentrations. Identified parameters evaluated to be statistically different between the merged and unmerged models are expected to improve overall performance. These new parameters are then utilized for reevaluation of the deep learning methods with an extreme gradient boosting model with an RMSE of 5.5 providing the best results.

George Priftis↗

Random insights into the complexity of two-dimensional tensor network calculations

Projected entangled pair states (PEPS) offer memory-efficient representations of some quantum many-body states that obey an entanglement area law and are the basis for classical simulations of ground states in two-dimensional (2d) condensed matter systems. However, rigorous results show that exactly computing observables from a 2d PEPS state is generically a computationally hard problem. Yet approximation schemes for computing properties of 2d PEPS are regularly used, and empirically seen to succeed, for a large subclass of (“not too entangled”) condensed matter ground states. Adopting the philosophy of random matrix theory, in this work, we analyze the complexity of approximately contracting a 2d random PEPS by exploiting an analytic mapping to an effective replicated statistical mechanics model that permits a controlled analysis at a large bond dimension. Through this statistical-mechanics lens, we argue that (i) although approximately sampling wave-function amplitudes of random PEPS faces a computational-complexity phase transition above a critical bond dimension, and (ii) one can generically efficiently estimate the norm and correlation functions for any finite bond dimension. Furthermore, these results are supported numerically for various bond-dimension regimes. It is an important open question whether the above results for random PEPS apply more generally also to PEPS representing physically relevant ground states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DAB user's guide

Use of the Display AButments (DAB) which plots PAN AIR geometries is presented. The DAB program creates hidden line displays of PAN AIR geometries and labels specified geometry components, such as abutments, networks, and network edges. It is used to alleviate the very time consuming and error prone abutment list checking phase of developing a valid PAN AIR geometry, and therefore represents a valuable tool for debugging complex PAN AIR geometry definitions. DAB is written in FORTRAN 77 and runs on a Digital Equipment Corporation VAX 11/780 under VMS. It utilizes a special color version of the SKETCH hidden line analysis routine.

Trosin, J.↗

MetaboDirect: an analytical pipeline for the processing of FT-ICR MS-based metabolomic data

Background: Microbiomes are now recognized as the main drivers of ecosystem function ranging from the oceans and soils to humans and bioreactors. However, a grand challenge in microbiome science is to characterize and quantify the chemical currencies of organic matter (i.e., metabolites) that microbes respond to and alter. Critical to this has been the development of Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS), which has drastically increased molecular characterization of complex organic matter samples, but challenges users with hundreds of millions of data points where readily available, user-friendly, and customizable software tools are lacking. Results: Here, we build on years of analytical experience with diverse sample types to develop MetaboDirect, an open-source, command-line-based pipeline for the analysis (e.g., chemodiversity analysis, multivariate statistics), visualization (e.g., Van Krevelen diagrams, elemental and molecular class composition plots), and presentation of direct injection high-resolution FT-ICR MS data sets after molecular formula assignment has been performed. When compared to other available FT-ICR MS software, MetaboDirect is superior in that it requires a single line of code to launch a fully automated framework for the generation and visualization of a wide range of plots, with minimal coding experience required. Among the tools evaluated, MetaboDirect is also uniquely able to automatically generate biochemical transformation networks (ab initio) based on mass differences (mass difference network-based approach) that provide an experimental assessment of metabolite connections within a given sample or a complex metabolic system, thereby providing important information about the nature of the samples and the set of microbial reactions or pathways that gave rise to them. Finally, for more experienced users, MetaboDirect allows users to customize plots, outputs, and analyses. Conclusion: Application of MetaboDirect to FT-ICR MS-based metabolomic data sets from a marine phage-bacterial infection experiment and a Sphagnum leachate microbiome incubation experiment showcase the exploration capabilities of the pipeline that will enable the research community to evaluate and interpret their data in greater depth and in less time. It will further advance our knowledge of how microbial communities influence and are influenced by the chemical makeup of the surrounding system. The source code and User’s guide of MetaboDirect are freely available through (https://github.com/Coayala/MetaboDirect) and (https://metabodirect.readthedocs.io/en/latest/), respectively.

54 ENVIRONMENTAL SCIENCES↗

Ternary Complexes of BiI 3 /CuI and SbI 3 /CuI with Tetrahydrothiophene

Reactions of BiI 3 /CuI mixtures with tetrahydrothiophene (THT) in toluene produce 2-D sheet networks BiCu 3 I 6 (THT) n (n = 2, 3, or 4), depending on reaction conditions. All three structures are based on BiI 6 octahedra, which share pairs of (μ 2 -I) 2 with Cu 3 (THT) n units. BiCu 3 I 6 (THT) 2 features Cu 2 (μ 2 -I) 2 rhombs with close Cu···Cu interactions and is accompanied by formation of the very complex HBi 3 Cu 12 I 22 (THT) 8 . Reactions of SbI 3 /CuI with THT in toluene produced a SbCu 3 I 6 (THT) 2 network shows Cu 3 (μ 2 -THT) 2 units, like its Bi congener, but Cu 6 (μ 2 -I) 6 barrels rather than rhombs. Isolated SbI 3 units are stacked above the Cu 6 I 6 barrels. A molecular compound, Sb 3 Cu 3 I 12 (THT) 6 consists of a face-sharing Sb 3 I 12 stack, in which the Cu-THT units are bonded in asymmetric fashion about the central SbI 6 . Metal-halide bonds were investigated via QTAIM and NLMO analyses, demonstrating that these bonds are largely ionic and occur between the Bi/Sb and I p orbitals. Hirshfeld analysis shows significant H···H and H···I interactions. Diffuse reflectance spectroscopy (DRS) reveals band edges for the Bi species of 1.71–1.82 eV, while those for the neutral Sb complexes are in the range of 1.94–2.06 eV. Mapping of the electronic structure via density of state calculations indicates population of antibonding Bi/Sb–I orbitals in the excited state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Multicarrier Energy Systems: Shaping Our Energy Future

Multicarrier energy systems (MCESs) are characterized by strong coordination in operation and planning across multiple energy vectors and/or sectors to deliver reliable, cost-effective energy services to end users/customers with minimal impact on the environment. They have efficiency and flexibility benefits and are deployed in large and small scales on the supply and demand sides and at the network level but are more complex to control and manage. Here, MCESs are reviewed in the context of future low carbon energy systems based on electrification and very high variable renewable energy penetrations. Fully exploiting these systems requires some cost reductions, more sophisticated operations enabled by standardized communications and control capabilities detailed planning paradigms, and addressing their corresponding economic challenges. All these point toward the direction of analysis, markets, and technology research and development coupled with better policy and regulatory frameworks. One futuristic vision of a very low carbon energy system is proposed that illustrates potential pathways to an MCES-dominated energy future.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Deep Analysis Net with Causal Embedding for Coal-fired Power Plant Fault Detection and Diagnosis (DANCE4CFDD)

Fault detection and diagnosis is critical to power plant operation to ensure attaining high reliability while reducing operation cost. As more renewable power is introduced to the power grid, traditional fossil power plants take on the extra burden of excessive load cycling to compensate the generation variability from renewable power. Such load cycling will pose more reliability challenges to power plant operation. There are a number of challenges faced by today’s asset health management system in coal- fired (or gas) power plants: 1) high-dimensional nonlinear interaction among multiple time series measurements; 2) high measurement variance induced by operational conditions/modes; 3) variation among asset types and plant configurations; and 4) a small number of faulty events to learn from. To cope with these challenges, today’s fielded asset health management systems rely heavily on manual efforts from domain experts and hand-crafted features or rules based on domain knowledge. Despite its role in plant reliability, such a practice is costly and hinders its scalability and sustainability, particularly when a plant undergoes modifications. The objective of this project is to develop a novel end-to-end AI learning system that is trainable (i.e., the AI representation of a complex system behavior can be directly learned from properly labeled data) for accurate fault detection and root cause analysis. The ability to create a fault detection model directly from time series could alleviate the efforts associated with today’s asset management solution development. In the course of this project, we have achieved the following: Created an AI model development environment incorporating state-of-the-art neural network architectures for rapid model development and evaluation; Developed novel learning strategies for training of fault detection model; Developed special-purpose neural network architecture embedded with variable association graph aiming for better interpretability; Developed a learning strategy to leverage a small number of faulty events for enhanced fault detection capability; Conducted detailed experimental study based on public benchmark datasets and demonstrated the effectiveness of the proposed solution; and Validated the developed system with data from both a coal-fired plant boiler dynamic simulation model and real-world coal-fired power plant covering multiple asset and fault types. Overall, the project attained a technology readiness level of TRL 5 from TRL 2 at the beginning of the project.

20 FOSSIL-FUELED POWER PLANTS↗

Finite-dimensional modeling of network-induced delays for real-time control systems

In integrated control systems (ICS), a feedback loop is closed by the common communication channel, which multiplexes digital data from the sensor to the controller and from the controller to the actuator along with the data traffic from other control loops and management functions. Due to asynchronous time-division multiplexing in the network access protocols, time-varying delays are introduced in the control loop, which degrade the system dynamic performance and are a potential source of instability. The delayed control system is represented by a finite-dimensional, time-varying, discrete-time model which is less complex than the existing continuous-time models for time-varying delays; this approach allows for simpler schemes for analysis and simulation of the ICS.

Ray, Asok↗

BIO-Plex Information System Concept

This paper describes a suggested design for an integrated information system for the proposed BIO-Plex (Bioregenerative Planetary Life Support Systems Test Complex) at Johnson Space Center (JSC), including distributed control systems, central control, networks, database servers, personal computers and workstations, applications software, and external communications. The system will have an open commercial computing and networking, architecture. The network will provide automatic real-time transfer of information to database server computers which perform data collection and validation. This information system will support integrated, data sharing applications for everything, from system alarms to management summaries. Most existing complex process control systems have information gaps between the different real time subsystems, between these subsystems and central controller, between the central controller and system level planning and analysis application software, and between the system level applications and management overview reporting. An integrated information system is vitally necessary as the basis for the integration of planning, scheduling, modeling, monitoring, and control, which will allow improved monitoring and control based on timely, accurate and complete data. Data describing the system configuration and the real time processes can be collected, checked and reconciled, analyzed and stored in database servers that can be accessed by all applications. The required technology is available. The only opportunity to design a distributed, nonredundant, integrated system is before it is built. Retrofit is extremely difficult and costly.

Jones, Harry↗