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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Stability Analysis of Substituted Cobaltocenium [Bis(cyclopentadienyl)cobalt(III)] Employing Chemistry-Informed Neural Networks

Cobaltocenium derivatives are promising components of the anion exchange membranes due to their excellent thermal and alkaline stability under the operating conditions of a fuel cell. Here we present an efficient modeling approach of assessing the chemical stability of substituted cobaltocenium CoCp 2 + based on the computed electronic structure enhanced by machine learning techniques. Within the aqueous environment, the positive charge of the metal cation is balanced by the hydroxide anion through formation of the CoCp 2 + OH¯ complexes, whose dissociation is studied within the implicit solvent employing density functional theory. The data set of about 118 species based on 42 substituent groups characterized by a range of electron- donating (ED) and electron-withdrawing (EW) properties is constructed and analyzed. Given 12 carefully chosen chemistry-informed descriptors of the complexes and relevant fragments, the stability of the complexes is found to strongly correlate with the energies of the highest occupied and lowest unoccupied molecular orbitals, modulated by a switching function of the Hirshfeld charge. The latter is used as a measure of the electron withdrawing-donating character of the substituents. Based on this observation from the conventional regression analysis, two fully connected, feed-forward neural network (FNN) models with different unit structures, called the chemistry-informed (CINN) and the quadratic (QNN) neural networks, are developed. Both models predict the bond dissociation energies of the cobaltocenium complexes with mean relative errors less than 5.40% and average absolute errors less than 0.94 kcal/mol. The results show the potential of QNN to efficiently capture more complex relationships. Here, the concept of incorporating the domain (chemical) knowledge/insight into the neural network structure paves the way to applications of machine learning techniques with small data sets, ultimately leading to better predictive models compared to the conventional regression analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Protein conformational switch discerned via network centrality properties

Network analysis has emerged as a powerful tool for examining structural biology systems. The spatial organization of the components of a biomolecular structure has been rendered as a graph representation and analyses have been performed to deduce the biophysical and mechanistic properties of these components. For proteins, the analysis of protein structure networks (PSNs), especially via network centrality measurements and cluster coefficients, has led to identifying amino acid residues that play key functional roles and classifying amino acid residues in general. Whether these network properties examined in various studies are sensitive to subtle (yet biologically significant) conformational changes remained to be addressed. Here, we focused on four types of network centrality properties (betweenness, closeness, degree, and eigenvector centralities) for conformational changes upon ligand binding of a sensor protein (constitutive androstane receptor) and an allosteric enzyme (ribonucleotide reductase). We found that eigenvector centrality is sensitive and can distinguish salient structural features between protein conformational states while other centrality measures, especially closeness centrality, are less sensitive and rather generic with respect to the structural specificity. We also demonstrated that an ensembleinformed, modified PSN with static edges removed (which we term PSN*) has enhanced sensitivity at discerning structural changes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Hierarchical Phenomena in Multicomponent Liquids: Simulation Methods, Analysis, Chemistry

Complex, multicomponent, solutions have often been studied solely through the lens of specific applications of interest. Yet advances to both simulation methodologies (enhanced sampling, etc.) and analysis techniques (network analysis algorithms and others), are creating a trove of data that reveal transcending characteristics across vast compositional phase space. This perspective discusses technical considerations of the reliable and accurate simulations of complex solutions, followed by the advances to analysis algorithms that elucidate coupling of different length and timescale behavior (hierarchical phenomena). The different manifestations of hierarchical phenomena are presented across an array of solution environments, emphasizing fundamental and ongoing science questions. With a more advanced molecular understanding in hand, a quintessential application (solvent extraction) is discussed, where significant opportunities exist to re-imagine the technical scope of an established technology.

Servis, Michael J.↗
DOE OSTI2024

Bayesian OED for Seismic Monitoring

SAND2024-13870O The Bayesian OED (Optimal Experiment Design) for Seismic Monitoring code provides the tools to analyze and optimize seismic monitoring networks using Bayesian OED. This method designs a utility function for experiments (network designs) using network analysis and network optimization. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Catanach, Thomas↗
DOE OSTI2019

Systems and methods for estimation and prediction of battery health and performance

Systems and computer-implemented methods are used for analyzing battery information. The battery information may be acquired from both passive data acquisition and active data acquisition. Active data may be used for feature extraction and parameter identification responsive to the input data relative to an electrical equivalent circuit model to develop geometric-based parameters and optimization-based parameters. These parameters can be combined with a decision fusion algorithm to develop internal battery parameters. Analysis processes including particle filter analysis, neural network analysis, and auto regressive moving average analysis can be used to analyze the internal battery parameters and develop battery health metrics. Additional decision fusion algorithms can be used to combine the internal battery parameters and the battery health metrics to develop state-of-health estimations, state-of-charge estimations, remaining-useful-life predictions, and end-of-life predictions for the battery.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1982

NASA Deep Space Network performance analysis

As part of the Control Center Operations, the Performance Analysis Group has responsibility for validating all committed Deep Space Network support to the various user projects. The group provides the Network with the analysis support necessary to assure that actual Network performance meets or exceeds committed levels throughout the mission. Validation is carried out as the signals are received in real time by monitoring the data streams and comparing the data quality against predicted values and established performance standards and tolerance limits. An important function is to generate the predictions used to point the antennas, acquire the radio frequency, and validate the monitored Network performance. Another function is anomaly investigation. An integral part of validation is the support task of generating and maintaining performance standards and tolerance limits for each flight project. The Performance Analysis Group is broadly divided into two subgroups: real-time personnel and nonreal-time personnel.

Bartok, C. D.↗
NASA NTRS1990

Electro-optic network analyzer

The bandwidth of frequency domain measurement methods of electrical signals has usually been far greater than the bandwidth of time domain methods. The primary limits of the time domain approach have been the 20 to 30 GHz bandwidth limit for electronic waveform acquisition instrumentation, and the lack of usable electrical pulse generators for excitation of a test device. The bandwidth of frequency domain network analysis appears to have reached a plateau of between 100 to 200 GHz, while time domain measurement have improved markedly in both bandwidth and sensitivity with the introduction of the pulsed laser based electro-optic sampling approach. Network analysis or the measurement of device scattering parameters provides information necessary to the design of electronic network such as high frequency amplifiers, mixers, and phase shifter. The bandwidth of frequency domain network analysis is currently being exceeded by the next generations of high frequency transistors and devices. Thus the electro-optic approach is a natural means of extending network analysis into the range above 100 GHz by employing time domain methods. In this approach, a suitable electrical excitation pulse is generated and propagated along a transmission line toward a test device. In the picosecond domain, laser driven photoconductive switches provide a unique method of generating electrical transients. Several materials were studied for generating short electrical pulses using photoconductive switches. The various semiconductive materials tested for photoconductive switching, and the electro-optic measurement technique used to characterize the material performance are described.

Jackson, Todd A.↗
DOE OSTI2023

Data-driven Vulnerability Analysis of Networked Pipeline System

This paper introduces an attack generation framework for evaluating the vulnerability of nonlinear networked pipeline systems. The vulnerability analysis is formulated as determining the presence of feasible attack sets, defined by boundary functions representing the effectiveness and stealthiness of attack signals with respect to the objective and attack detection module. The framework utilizes three data-driven models, including two discriminative models that learn the boundary functions and a generative model that produces elements of the feasible attack set. A new loss function ensures successful attack generation with high probability.

03 NATURAL GAS↗
DOE OSTI2013

LINEBACkER: Bio-inspired Data Reduction Toward Real Time Network Traffic Analysis

Abstract—One essential component of resilient cyber applications is the ability to detect adversaries and protect systems with the same flexibility adversaries will use to achieve their goals. Current detection techniques do not enable this degree of flexibility because most existing applications are built using exact or regular-expression matching to libraries of rule sets. Further, network traffic defies traditional cyber security approaches that focus on limiting access based on the use of passwords and examination of lists of installed or downloaded programs. These approaches do not readily apply to network traffic occurring beyond the access control point, and when the data in question are combined control and payload data of ever increasing speed and volume. Manual analysis of network traffic is not normally possible because of the magnitude of the data that is being exchanged and the length of time that this analysis takes. At the same time, using an exact matching scheme to identify malicious traffic in real time often fails because the lists against which such searches must operate grow too large. In this work, we introduce an alternative method for cyber network detection based on similarity-measuring algorithms for gene sequence analysis. These methods are ideal because they were designed to identify similar but nonidentical sequences. We demonstrate that our method is generally applicable to the problem of network traffic analysis by illustrating its use in two different areas both based on different attributes of network traffic. Our approach provides a logical framework for organizing large collections of network data, prioritizing traffic of interest to human analysts, and makes it possible to discover traffic signatures without the bias introduced by expert-directed signature generation. Pattern recognition on reduced representations of network traffic offers a fast, efficient, and more robust way to detect anomalies.

Teuton, Jeremy R.↗
DOE OSTI2024

Tight Practical Bounds for Subgraph Densities in Ego-centric Networks

SAND2025-11782O Tight Practical Bounds for Subgraph Densities in Ego-centric Networks is a software tool for calculating the “subgraph spread ratio” for social network analysis. This value is useful in network analysis for determining the amount of exogenous and endogenous pressure on a graph. It can distinguish between networks coming from different sources, e.g. distinguishing a graph of Facebook data versus a graph of Wikipedia data. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Mattes, Connor↗
DOE OSTI2013

Streaming Solutions for Fine-Grained Network Traffic Measurements and Analysis

Online network traffic measurements and analysis is critical for detecting and preventing any real-time anomalies in the network. We propose, implement, and evaluate an online, adaptive measurement platform, which utilizes real-time traffic analysis results to refine subsequent traffic measurements. Central to our solution is the concept of Multi-Resolution Tiling (MRT), a heuristic approach that performs sequential analysis of traffic data to zoom into traffic subregions of interest. However, MRT is sensitive to transient traffic spikes. In this paper, we propose three novel traffic streaming algorithms that overcome the limitations of MRT and can cater to varying degrees of computational and storage budgets, detection latency, and accuracy of query response. We evaluate our streaming algorithms on a highly parallel and programmable hardware as well as a traditional software-based platforms. The algorithms demonstrate significant accuracy improvement over MRT in detecting anomalies consisting of synthetic hard-to-track elephant flows and global icebergs. Our proposed algorithms maintain the worst-case complexities of the MRT while incurring only a moderate increase in average resource utilization.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Processes in DNA damage response from a whole-cell multi-omics perspective

Technological advances have made it feasible to collect multi-condition multi-omic time courses of cellular response to perturbation, but the complexity of these datasets impedes discovery due to challenges in data management, analysis, visualization, and interpretation. Here, we report a whole-cell mechanistic analysis of HL-60 cellular response to bendamustine. We integrate both enrichment and network analysis to show the progression of DNA damage and programmed cell death over time in molecular, pathway, and process-level detail using an interactive analysis framework for multi-omics data. Our framework, Mechanism of Action Generator Involving Network analysis (MAGINE), automates network construction and enrichment analysis across multiple samples and platforms, which can be integrated into our annotated gene-set network to combine the strengths of networks and ontology-driven analysis. Taken together, our work demonstrates how multi-omics integration can be used to explore signaling processes at various resolutions and demonstrates multi-pathway involvement beyond the canonical bendamustine mechanism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

RivGraph: Automatic extraction and analysis of river and delta channel network topology

River networks sustain life and landscapes by carrying and distributing water, sediment, and nutrients throughout ecosystems and communities. At the largest scale, river networks drain continents through tree-like tributary networks. At typically smaller scales, river deltas and braided rivers form loopy, complex distributary river networks via avulsions and bifurcations.In order to model flows through these networks or analyze network structure, the topology, or connectivity, of the network must be resolved. Additionally, morphologic properties of each river channel as well as the direction of flow through the channel inform how fluxes travel through the network’s channels. Riv Graphis a Python package that automates the extraction and characterization of river channel networks from a user-provided binary image, or mask, of a channel network (Fig. 1). Masks may be derived from (typically remotely-sensed) imagery, simulations, or even hand-drawn. RivGraph will create explicit representations of the channel network by resolving river centerlines as links, and junctions as nodes. Flow directions are solved for each link of the network without using auxiliary data, e.g., a digital elevation model (DEM). Morphologic properties are computed as well, including link lengths, widths, sinuosities, branching angles,and braiding indices. If provided,RivGraph will preserve georeferencing information of the mask and will export results as ESRI shapefiles, GeoJSONs, and GeoTIFFs for easy import into GIS software.RivGraph can also return extracted networks as networkx objects for convenient interfacing with the full-featured networkx package (Hagberg et al., 2008). Finally, RivGraph offers a suite of topologic metrics that were specifically designed for river channel network analysis (Tejedor et al., 2015b).

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Using Bayesian Networks for Sensitivity Analysis of Complex Biogeochemical Models

Sensitivity analysis is a vital tool in numerical modeling to identify important parameters and processes that contribute to the overall uncertainty in model outputs. We developed a new sensitivity analysis method to quantify the relative importance of uncertain model processes that contain multiple uncertain parameters. The method is based on the concepts of Bayesian networks (BNs) to account for complex hierarchical uncertainty structure of a model system. We derived a new set of sensitivity indices using the methodology of variance-based global sensitivity analysis with the Bayesian inference. The framework is capable of representing the detailed uncertainty information of a complex model system using BNs and affords flexible grouping of different uncertain inputs given their characteristics and dependency structures. We have implemented the method on a real-world biogeochemical model at the groundwater-surface water interface within the Hanford Site’s 300 Area. The uncertainty sources of the model were first grouped into forcing scenario and three different processes based on our understanding of the complex system. The sensitivity analysis results indicate that both the reactive transport and groundwater flow processes are important sources of uncertainty for carbon-consumption predictions. Within the groundwater flow process, the structure of geological formations is more important than the permeability heterogeneity within a given geological formation. Our new sensitivity analysis framework based on BNs offers substantial flexibility for investigating the importance of combinations of interacting uncertainty sources in a hierarchical order, and it is expected to be applicable to a wide range of multi-physics models for complex systems.

Dai, Heng↗