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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 415 records · Page 23

All sources NASA NTRS DOE OSTI

DOE OSTI2023

ReaLigands: A Ligand Library Cultivated from Experiment and Intended for Molecular Computational Catalyst Design

Computational catalyst design requires identification of a metal and ligand that together result in the desired reaction reactivity and/or selectivity. A major impediment to translating computational designs to experiments is evaluating ligands that are likely to be synthesized. Here we provide a solution to this impediment with our ReaLigands library that contains >30,000 monodentate, bidentate (didentate), tridentate, and larger ligands cultivated by dismantling experimentally reported crystal structures. Individual ligands from mononuclear crystal structures were identified using a modified depth-first search algorithm and charge was assigned using a machine learning model based on quantum-chemical calculated features. In the library ligands are sorted based on direct ligand-to-metal atomic connections and on denticity. Representative principal component analysis (PCA) and uniform manifold approximation and projection (UMAP) analyses were used to analyze several tridentate ligand categories, which revealed both the diversity of ligands and connections between ligand categories. Furthermore, we also demonstrated the utility of this library by implementing it with our building and optimization tools, which resulted in the very rapid generation of barriers for 750 bidentate ligands for Rh-hydride ethylene migratory insertion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

A propagation-based fault detection and discrimination method and the optimization of sensor deployment

Industrial processes can be affected by faults having a serious impact on operation when not promptly detected and diagnosed. Here in this paper, a propagation-based fault detection and discrimination(PFDD) method is proposed to develop a strategy for fault diagnosis while in the design phase of a system. The PFDD method constructs the system model using the Integrated System Fault Analysis(ISFA) technique. Based on the system model, the propagation of hardware and software faults are simulated qualitatively. Given the results of the simulation, the process by which a fault propagates can be characterized using the qualitative features of system variables including the deviation of the system variables from their expected values, the variation of the system variables over time, and the order in which each variable is influenced during the propagation of the fault. The strategy by which a fault can be detected and discriminated is defined using those features. The PFDD method supports the detection and discrimination of faults in both steady states and transient states. Based on the PFDD method, the optimization of sensor deployment in a system is discussed. A brute force algorithm is developed to examine the system’s capability at diagnosing faults and the cost of sensor deployment for all possible configurations of sensors. The optimal sensor deployment strategy can be derived accordingly. However, the brute force method is only applicable to small-scale systems due to its high computational cost. A genetic algorithm is used to optimize sensor deployment in large-scale systems. The PFDD and sensor deployment optimization methods are applied to the Experimental Breeder Reactor II (EBR-II) for verification.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Graph Contractions for Calculating Correlation Functions in Lattice QCD

Computing correlation functions for many-particle systems in Lattice QCD is vital to extract nuclear physics observables like the energy spectrum of hadrons such as protons. However, this type of calculation has long been considered to be very challenging and computing-resource intensive because of the complex nature of a hadron composed of quarks with many degrees of freedom. In particular, a correlation function can be calculated through a sum of all possible pairs of quark contractions, each of which is a batched tensor contraction, dictated by Wick's theorem. Because the number of terms of this sum can be very large for any hadronic system of interest, fast evaluation of the sum faces several challenges: an extremely large number of contractions, a huge memory footprint at runtime, and the speed of tensor contractions. In this paper, we present a Lattice QCD analysis software suite, Redstar, which addresses these challenges by utilizing novel algorithmic and software engineering methods targeting modern computing platforms such as many-core CPUs and GPUs. In particular, Redstar represents every term in the sum of a correlation function by a graph, applies efficient graph algorithms to reduce the number of contractions to lower the cost of computations, and minimizes the total memory footprint. Moreover, Redstar carries out the contractions on either CPUs or GPUs utilizing an internal and highly efficient Hadron contraction library. Specifically, we illustrate some important algorithmic optimizations of Redstar, show various key design features of Hadron library, and present the speedup values due to the optimizations along with performance figures for calculating six correlations functions on four computing platforms.

Chen, Jie↗

DOE OSTI2023

Graph Contractions for Calculating Correlation Functions in Lattice QCD

Chen, Jie↗

DOE OSTI2024

Quantitative phenotyping of crop roots with spectral electrical impedance tomography: a rhizotron study with optimized measurement design

Background: Root systems are key contributors to plant health, resilience, and, ultimately, yield of agricultural crops. To optimize plant performance, phenotyping trials are conducted to breed plants with diverse root traits. However, traditional analysis methods are often labour-intensive and invasive to the root system, therefore limiting high-throughput phenotyping. Spectral electrical impedance tomography (sEIT) could help as a non-invasive and cost-efficient alternative to optical root analysis, potentially providing 2D or 3D spatio-temporal information on root development and activity. Although impedance measurements have been shown to be sensitive to root biomass, nutrient status, and diurnal activity, only few attempts have been made to employ tomographic algorithms to recover spatially resolved information on root systems. In this study, we aim to establish relationships between tomographic electrical polarization signatures and root traits of different fine root systems (maize, pinto bean, black bean, and soy bean) under hydroponic conditions. Results: Our results show that, with the use of an optimized data acquisition scheme, sEIT is capable of providing spatially resolved information on root biomass and root surface area for all investigated root systems. We found strong correlations between the total polarization strength and the root biomass (R 2 = 0.82) and root surface area (R 2 = 0.8). Our findings suggest that the captured polarization signature is dominated by cell-scale polarization processes. Additionally, we demonstrate that the resolution characteristics of the measurement scheme can have a significant impact on the tomographic reconstruction of root traits. Conclusion: Our findings showcase that sEIT is a promising tool for the tomographic reconstruction of root traits in high-throughput root phenotyping trials and should be evaluated as a substitute for traditional, often time-consuming, root characterization methods.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

PASTA: A Parallel Sparse Tensor Algorithm Benchmark Suite

Tensor methods have gained increasingly attention from various applications, including machine learning, quantum chemistry, healthcare analytics, social network analysis, data mining, and signal processing, to name a few. Sparse tensors and their algorithms become critical to further improve the performance of these methods and enhance the interpretability of their output. This work presents a sparse tensor algorithm benchmark suite (PASTA) for single- and multi-core CPUs. To the best of our knowledge, this is the first benchmark suite for sparse tensor world. PASTA targets on: 1) helping application users to evaluate different computer systems using its representative computational workloads; 2) providing insights to better utilize existed computer architecture and systems and inspiration for the future design. This benchmark suite will be publicly released.

HPC, sparse tensor, benchmark↗

DOE OSTI2025

Towards automated and real-time multi-object detection of anguilliform fishes from sonar data using YOLOv8 deep learning algorithm

Eels (Anguilla spp.), including American eels (Anguilla rostrata), European eels (Anguilla anguilla), and Japanese eels (Anguilla japonica), are species of critical management and regulatory concern due to their vulnerability to various stressors during downstream migrations. Accurate and efficient detection of migrating eels can improve our understanding of fish behaviors and fish-hydraulic structure interactions, thereby facilitating the design, operation, and optimization of more effective downstream passage facilities from both biological and economic perspectives. However, a real-time, automated framework for detecting migrating eels in real-world applications is currently lacking. Leveraging imaging sonar as a reliable technology for fish passage monitoring, field data are acquired using imaging sonar and then converted to single sonar frames/images for subsequent analysis. In this study, a framework based on the You Only Look Once Version 8 (YOLOv8)-based convolutional neural network is proposed for multi-object detection of eels and non-eel fish using the sonar images after image subtraction and additional wavelet denoising. The results from both training and testing phases demonstrate that the framework's ability can successfully detect both eels and non-eel fish in preprocessed sonar images, achieving F1-scores and mAP@0.50 exceeding 0.84. Additionally, the incorporation of wavelet denoising during preprocessing slightly improve detection performance. Furthermore, the transferability of this framework from eel to lamprey detection is demonstrated to be feasible given the similar morphological characteristics of these two species. Overall, the proposed framework achieves accurate and efficient detection of migrating eels, providing reliable and real-time information that can help conserve vulnerable eel and eel-like populations.

Deep learning↗

DOE OSTI2019

Resource Adequacy in Electricity Markets With Renewable Energy

This paper presents a market-based resource adequacy assessment framework to analyze the system generation portfolio that results in a competitive market environment. In particular, we apply the modeling framework to investigate the impact of high penetration levels of variable renewable energy resources and different market designs on achieving resource adequacy. The model captures the strategic capacity investment and retirement decision-making of profit-maximizing generation companies. In contrast to many previous studies, this paper considers markets for capacity, energy, and reserve products in detail; thus, the modeling framework allows improved analysis of generation expansion and revenue sufficiency in a competitive market environment. The modeling framework is based on Stackelberg leader-follower games and is formulated as a bi-level optimization problem, which is then transformed into a mathematical program with equilibrium constraints. Furthermore, we employ a Lagrangian decomposition algorithm to enhance computational performance. In a case study of the electric reliability council of texas (ERCOT) system, we compare the results from the proposed model with those obtained from a traditional centralized least-cost planning model. Finally, the results demonstrate the effectiveness of the proposed modeling framework and highlight the importance of considering strategic behavior in a competitive market framework when assessing resource adequacy.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2024

Metadata for a systematic description of signal data

This chapter aims to provide a comprehensive overview of metadata types that may be useful during system design, optimization, and automation. Metadata are grouped into three main categories: (a) metadata describing signal generation, (b) metadata describing signal quality, and (c) contextual information in the form of annotations. Each of these categories is introduced and explained in three separate sections. Importantly, this chapter mainly answers what is considered metadata. To a lesser degree, recommendations are made regarding the selection of metadata for long-term storage. Chapter 4 will explain where and how to store metadata. Chapters 5 and 6 explain how to collect certain metadata through dedicated sensor validation tests (Chapter 5) or algorithmic analysis (Chapter 6).

Alferes, Janelcy↗

DOE OSTI2022

SDSS-IV MaStar: Data-driven Parameter Derivation for the MaStar Stellar Library

The Mapping Nearby Galaxies at Apache Point Observatory (MaNGA) Stellar Library (MaStar) is a large collection of high-quality empirical stellar spectra designed to cover all spectral types and ideal for use in the stellar population analysis of galaxies observed in the MaNGA survey. The library contains 59,266 spectra of 24,130 unique stars with spectral resolution R ~ 1800 and covering a wavelength range of 3622–10,354 Å. In this work, we derive five physical parameters for each spectrum in the library: effective temperature (T eff ), surface gravity ($\mathrm{log} g$), metallicity ([Fe/H]), microturbulent velocity ($\mathrm{log}({v}_{\mathrm{micro}})$), and alpha-element abundance ([α/Fe]). These parameters are derived with a flexible data-driven algorithm that uses a neural network model. We train a neural network using the subset of 1675 MaStar targets that have also been observed in the Apache Point Observatory Galactic Evolution Experiment (APOGEE), adopting the independently-derived APOGEE Stellar Parameter and Chemical Abundance Pipeline parameters for this reference set. For the regions of parameter space not well represented by the APOGEE training set (7000 ≤ T ≤ 30,000 K), we supplement with theoretical model spectra. We present our derived parameters along with an analysis of the uncertainties and comparisons to other analyses from the literature.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Fracture Characterization Via AI‐Assisted Analysis of Temperature Logs

Abstract Fractures control fluid flow, mass transport, and heat transfer in a geothermal reservoir. This makes accurate characterization of fracture networks a prerequisite for optimal design and control of a reservoir's exploitation. We develop a deep‐learning procedure to identify fracture locations via interpretation of temporally and spatially continuous downhole temperature measurements. A long short‐term memory fully convolutional network (LSTM‐FCN) is used both to capture long‐term dependencies in sequential temperature data and to distill local features around fractures. A wellbore and fractured‐reservoir thermal model is established to generate temperature data for network training. The trained LSTM‐FCN exhibits a unique ability to detect multiple fractures intersecting a borehole. We use the LSTM‐FCN algorithm to evaluate the effectiveness of different‐stage wellbore temperature measurements on fracture detection in a complex fractured system. Our experiments reveal that the use of various‐stage temperature information as an input feature set improves the robustness of fracture detection to noise interference. This study indicates the practical feasibility of obtaining accurate fracture‐network reconstructions from temperature signals, at reasonable computational cost.

Yang, Xiaoyu↗

DOE OSTI2019

Interactive volumetric segmentation for textile micro-tomography data using wavelets and nonlocal means

This work addresses segmentation of volumetric images of woven carbon fiber textiles from micro-tomography data. We propose a semi-supervised algorithm to classify carbon fibers that requires sparse input as opposed to completely labeled images. The main contributions are: (a) design of effective discriminative classifiers, for three-dimensional textile samples, trained on wavelet features for segmentation; (b) coupling of previous step with nonlocal means as simple, efficient alternative to the Potts model; and (c) demonstration of reuse of classifier to diverse samples containing similar content. We evaluate our work by curating test sets of voxels in the absence of a complete ground truth mask. The algorithm obtains an average 0.95 F1 score on test sets and average F1 score of 0.93 on new samples. Finally, we conclude with discussion of failure cases and propose future directions toward analysis of spatiotemporal high-resolution micro-tomography images.

3D image processing↗

DOE OSTI2024

The Pixel Anomaly Detection Tool : a user-friendly GUI for classifying detector frames using machine-learning approaches

Data collection at X-ray free electron lasers has particular experimental challenges, such as continuous sample delivery or the use of novel ultrafast high-dynamic-range gain-switching X-ray detectors. This can result in a multitude of data artefacts, which can be detrimental to accurately determining structure-factor amplitudes for serial crystallography or single-particle imaging experiments. Here, a new data-classification tool is reported that offers a variety of machine-learning algorithms to sort data trained either on manual data sorting by the user or by profile fitting the intensity distribution on the detector based on the experiment. This is integrated into an easy-to-use graphical user interface, specifically designed to support the detectors, file formats and software available at most X-ray free electron laser facilities. The highly modular design makes the tool easily expandable to comply with other X-ray sources and detectors, and the supervised learning approach enables even the novice user to sort data containing unwanted artefacts or perform routine data-analysis tasks such as hit finding during an experiment, without needing to write code.

47 OTHER INSTRUMENTATION↗

DOE OSTI2019

Asymmetrical Magnet Shape Optimization Based on S-C Mapping for Torque Profile Mitigation in Unidirectional Application of SPMS Machine

Surface-mounted Permanent Magnet Synchronous (SPMS) machines are widely used in applications that require low torque ripple, reduced vibration and acoustic noise. For those applications of SPMSM in which only unidirectional operation is needed, asymmetric design optimization show to have significant advantages over symmetric designs. In this paper, an analytical method based on Schwarz -Christoffel mapping is presented for asymmetrical magnet shape optimization in SPMS machine. In this method, permanent magnet is divided into finite cells so that each cell can be assigned with either air (OFF) or magnet (ON). The Optimization problem is solved using Genetic Algorithms (GAs). In order to remove non-manufacturable shapes, the cluster of materials and cleaning method is used and applied into magnet cells. The analytical method can significantly reduce the computation time used by optimization process as compared with methods based on Finite Element Analysis (FEA). This method is applied to a 12-pole SPMS machine. Validation of the S-C mapping method and final results are carried out using 2D and 3D finite element analysis. Here, the results obtained demonstrate that asymmetrical magnet shape improves cogging torque and torque ripple performance of SPMS machine by a significant margin.

42 ENGINEERING↗

DOE OSTI2019

Using Digital Trace Data to Identify Regions and Cities

A greater understanding of human dynamics as they play out in both physical space and through inter-personal communication is vital for the design and development of intelligent and resilient cities. Physical context provides insight in to the space-time distribution of population and their activity patterns, while inter-personal communication can, for the first time, be measured at scale through virtual interactions. The confluence of these two enables spatial social network analysis in the built environment for edge computing, knowledge discovery, and artificial intelligence activities. In this work, we propose a novel method to discover such dynamics. We use a dataset of 72 million tweets to develop a spatially embedded network of communication, and then use community detection algorithms to explore regional and urban delineation in the United States. We find that the broad spatial delineation of communities and community sub-structure is consistent with major United States socio-cultural regions, states, and major metropolitan areas. We describe how these methods could be extended to generate a measure of socially cohesive regions that can be consistently applied anywhere there is a sufficiently rich data source. We hope the proposed methods will generate new perspectives on smart and resilient cities.

Brelsford, Christa↗

DOE OSTI2024

Comparing Sensor Fusion and Multimodal Chemometric Models for Monitoring U(VI) in Complex Environments Representative of Irradiated Nuclear Fuel

Optical sensors and chemometric models were leveraged for the quantification of uranium(VI) (0–100 μg mL –1 ), europium (0–150 μg mL –1 ), samarium (0–250 μg mL –1 ), praseodymium (0–350 μg mL –1 ), neodymium (0–1000 μg mL –1 ), and HNO 3 (2–4 M) with varying corrosion product (iron, nickel, and chromium) levels using laser fluorescence, Raman scattering, and ultraviolet–visible–near-infrared absorption spectra. In this paper, an efficient approach to developing and evaluating tens of thousands of partial least-squares regression (PLSR) models, built from fused optical spectra or multimodal acquisitions, is discussed. Each PLSR model was optimized with unique preprocessing combinations, and features were selected using genetic algorithm filters. The 7-factor D-optimal design training set contained just 55 samples to minimize the number of samples. The performance of PLSR models was evaluated by using an automated latent variable selection script. PLS1 regression models tailored to each species outperformed a global PLS2 model. PLS1 models built using fused spectra data and a multimodal (i.e., analyzed separately) approach yielded similar information, resulting in percent root-mean-square error of prediction values of 0.9–5.7% for the seven factors. Further, the optical techniques and data processing strategies established in this study allow for the direct analysis of numerous species without measuring luminescence lifetimes or relying on a standard addition approach, making it optimal for near-real-time, in situ measurements. Nuclear reactor modeling helped bound training set conditions and identified elemental ratios of lanthanide fission products to characterize the burnup of irradiated nuclear fuel. Leveraging fluorescence, spectrophotometry, experimental design, and chemometrics can enable the remote quantification and characterization of complex systems with numerous species, monitor system performance, help identify the source of materials, and enable rapid high-throughput experiments in a variety of industrial processes and fundamental studies.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Sequence, structure prediction, and epitope analysis of the polymorphic membrane protein family in Chlamydia trachomatis

The polymorphic membrane proteins (Pmps) are a family of autotransporters that play an important role in infection, adhesion and immunity in Chlamydia trachomatis. Here we show that the characteristic GGA(I,L,V) and FxxN tetrapeptide repeats fit into a larger repeat sequence, which correspond to the coils of a large beta-helical domain in high quality structure predictions. Analysis of the protein using structure prediction algorithms provided novel insight to the chlamydial Pmp family of proteins. While the tetrapeptide motifs themselves are predicted to play a structural role in folding and close stacking of the beta-helical backbone of the passenger domain, we found many of the interesting features of Pmps are localized to the side loops jutting out from the beta helix including protease cleavage, host cell adhesion, and B-cell epitopes; while T-cell epitopes are predominantly found in the beta-helix itself. This analysis more accurately defines the Pmp family of Chlamydia and may better inform rational vaccine design and functional studies.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

R and DE Robotic Sensor Intern Team: Advanced Sensor Suite Prototype

The Department of Energy (DOE) nuclear complex includes many hazardous and challenging environments that must be inspected remotely and routinely for structural integrity evaluation and long-term planning purposes. The H-Canyon Air Exhaust (HCAEX) Tunnel is an example of such an environment where a biannual inspection is currently performed. Presently inspections are performed by teleoperated robotic crawlers which provide low-res video feedback to the structural engineers. Advanced sensors: including Lidar and panospheric hi-res cameras have the potential to provide additional valuable data in future inspections. The primary goal of the sensor suite is to provide an internal 3D map of the HCAEX tunnel. Possible sensors were a stereo camera, a 3D Lidar, or a 2D Lidar that would need to be spun around. The issues with the stereo camera were that it does not have a large field-of-view and that its depth information was not nearly as accurate as even the baseline Lidars. The Hokuyo UTM-30LX-EW shown below provides a 270 deg. FOV with high accuracy and resolution while the largest FOV on a 3D Lidar is 40 deg. This was the reason a 2D Lidar was chosen over the 3D Lidar. Even though the 2D Lidar requires additional components and software to generate a 3D map, its FOV advantage is too great given that the HCAEX tunnel is a relatively confined space. Along with the Lidar, a camera sensor, IMU sensor, pan-tit unit, and on board computer needed to be identified. The two panospheric cameras allow for full 360 deg. FOV. The IMU will give data on the state of the robot inside the tunnel. The computer is used to gather and process data on board and to control the pan-tilt system. Mounts were designed and 3D printed to build the prototype of the sensor suite. It was designed to have the Lidar on top With its full FOV free while having the camera below and as close to together as possible while still leaving much of their FOV visible. The design also managed the cables such that they were unlikely to be damaged if in tension and so that they did not intrude much on the cameras vision. The sensor tree developed for the H-Canyon tunnel inspection project produces a large quantity of camera and Lidar data. a postprocessing pipeline was created to facilitate the analysis of these data. The pipeline follows the following routine: 1) Registration - Salient local features in subsequent scans are identified and used to align the scans With one another. This allows production of a single cohesive map of the tunnel. 2) Sensor Fusion - RGB camera data is 'painted' onto the depth data created by the Lidar. 3) Segmentation - Individual surfaces from within the scene are segmented out separately for individual analysis. 4) Degradation Analysis - Automatic mapping of local deviation from the plane in position or surface normal is performed, as is detection of exposed rebar using Lidar return intensity. 2) Obstacle Detection - Lidar data is also used in real time to detect obstacles in the environment. This could give feedback to the operator to successfully drive in the tunnel. 6) Graphic User Interface - a custom GUI was created to facilitate customer use of the system. The system provides real-time feedback from both the cameras and Lidar. The Lidar point-cloud data is also used for obstacle detection. As the Lidar spins, various algorithms are run to analyze the current 'slice' and obstacles in the environment are determined and registered on a cost-map. A Graphical User Interface (GUI) was developed to allow the user to easily command the crawler to set the rotational speed of the Lidar, perform a scan, and register and save the 3D generated cloud after a scan is done. For the good of the crawler, a critical aspect of the GUI design is to allow the user to cancel a scan any time after it is commanded and before it is saved. The sensor trees depth accuracy was evaluated in comparison to a high end commercial FARO Terrestrial Laser Scanner (TLS) with specifications for millimeter accuracy at distances above 10 m. For the purposes of these tests, the depth measurements produced by the TLS were taken as ground truth. Example test wall panels were scanned with the TLS and postprocessed with its proprietary software, and subsequently scanned with the sensor tree system. The two scans were manually aligned and for each point in the output cloud from the sensor tree, the distance to the nearest ground truth point in the FARO cloud was determined. 98.7% of all produced points were within the specified target range of 6 mm, with an average deviation of 1.75 mm. The test walls used have an overall in-wall depth variation of around 40 mm.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗