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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 919 records · Page 51

Physical Insights From the Multidecadal Prediction of North Atlantic Sea Surface Temperature Variability Using Explainable Neural Networks

Abstract North Atlantic sea surface temperatures (NASST), particularly in the subpolar region, are among the most predictable in the world's oceans. However, the relative importance of atmospheric and oceanic controls on their variability at multidecadal timescales remain uncertain. Neural networks (NNs) are trained to examine the relative importance of oceanic and atmospheric predictors in predicting the NASST state in the Community Earth System Model 1 (CESM1). In the presence of external forcings, oceanic predictors outperform atmospheric predictors, persistence, and random chance baselines out to 25‐year leadtimes. Layer‐wise relevance propagation is used to unveil the sources of predictability, and reveal that NNs consistently rely upon the Gulf Stream‐North Atlantic Current region for accurate predictions. Additionally, CESM1‐trained NNs successfully predict the phasing of multidecadal variability in an observational data set, suggesting consistency in physical processes driving NASST variability between CESM1 and observations.

Geology↗

Discovery of tunable and soluble organic emitters for solid-state lasers with a self-driving laboratory

We have recently demonstrated the ability of using self-driving laboratories for AI-driven searches of organic emitters for solid-state lasing devices. Our past workflow featured solubility challenges for such large molecular moieties. In this next-generation study, we return to the drawing board to explore a family of com-pounds that are much solution processable and composed of a set of electronic cores that provide a broader color response. Out of 252 potential candidates,and with guidance from DFT calculations, we selectively perform a compre-hensive study exploring 51 fluorene-based A-B-A type organic laser oligomers, armed with our self-driving lab. The candidates range from simple hydrocarbon molecules to complex hetero atom-mixed molecules. As a result of this study, we highlight diketopyrrolopyrrole and benzodiazole derivatives for their largely red-shifted emissions. Furthermore, we investigate the effect of color change aris-ing from hetero atom permutation, fluorine addition, thiophene coupling, and a combination of fluorine addition and thiophene coupling. Amplified spontaneous emission (ASE) measurements in the solid state further corroborate the lasing potential of selected candidates, reinforcing their suitability for future device applications. The computational study with density functional theory confirms the experimental results.

fluorescence↗

An exploration of machine learning models for the determination of reaction coordinates associated with conformational transitions

Determining collective variables (CVs) for conformational transitions is crucial to understanding their dynamics and targeting them in enhanced sampling simulations. Often, CVs are proposed based on intuition or prior knowledge of a system. However, the problem of systematically determining a proper reaction coordinate (RC) for a specific process in terms of a set of putative CVs can be achieved using committor analysis (CA). Identifying essential degrees of freedom that govern such transitions using CA remains elusive because of the high dimensionality of the conformational space. Various schemes exist to leverage the power of machine learning (ML) to extract an RC from CA. Here, we extend these studies and compare the ability of 17 different ML schemes to identify accurate RCs associated with conformational transitions. We tested these methods on an alanine dipeptide in vacuum and on a sarcosine dipeptoid in an implicit solvent. Our comparison revealed that the light gradient boosting machine method outperforms other methods. In order to extract key features from the models, we employed Shapley Additive exPlanations analysis and compared its interpretation with the “feature importance” approach. For the alanine dipeptide, our methodology identifies ϕ and θ dihedrals as essential degrees of freedom in the C7ax to C7eq transition. For the sarcosine dipeptoid system, the dihedrals ψ and ω are the most important for the cisαD to transαD transition. We further argue that analysis of the full dynamical pathway, and not just endpoint states, is essential for identifying key degrees of freedom governing transitions.

Chemistry↗

MOOSE Reactor Module: An Open-Source Capability for Meshing Nuclear Reactor Geometries

The U.S. Department of Energy (DOE) Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has developed numerous physics solvers utilizing the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) framework for multiphysics reactor analysis. These solvers require input finite element meshes representing the discretized spatial domain. Typically, reactor analysts turn to licensed tools for the creation of reactor geometry meshes. Recently, open-source functionality has been added to the MOOSE framework to mesh common reactor geometries and improve MOOSE-based nuclear reactor application user workflows. The new functionality is primarily contained in the new Reactor module of MOOSE and includes support for hexagonal pins, assemblies, and cores, extended Cartesian geometry support, options for modeling static and rotating control drums within a hexagonal assembly, core periphery triangulation, and automatic tagging of pin, assembly, plane, and depletion regions for easier post processing of physics results. A set of reactor geometry mesh builder objects further streamlines the construction of hexagonal and Cartesian cores and allows mapping of materials to regions during mesh generation. The meshes produced with the MOOSE Reactor module may be used directly within MOOSE-based applications or exported as Exodus II files for use in other finite element solvers. The tools have been demonstrated and verified using a variety of NEAMS physics solvers on a range of reactor applications, including a sodium-cooled fast reactor core analysis using Griffin, a fast reactor assembly thermal deformation analysis using MOOSE Tensor Mechanics, and a heat pipe–cooled microreactor coupled analysis using Griffin, Bison, and Sockeye. MOOSE’s Reactor module provides significant advantages compared to the use of external meshing tools when analyzing Cartesian and hexagonal reactor lattices using MOOSE-based applications: immediate accessibility (open-source) to the end user, low barrier to entry for new users, speed of mesh generation, volume preservation of meshed fuel pins, and simplification of analysis workflow when used in conjunction with MOOSE-based applications.

99 GENERAL AND MISCELLANEOUS↗

Warming and disturbance alter soil microbiome diversity and function in a northern forest ecotone

ABSTRACT The response to global change by soil microbes is set to affect important ecosystem processes. These impacts could be most immediate in transitional zones, such as the temperate-boreal forest ecotone, yet previous work in these forests has primarily focused on specific subsets of microbial taxa. Here, we examined how bacterial and fungal communities respond to simulated above- and below-ground warming under realistic field conditions in closed and open canopy treatments in Minnesota, USA. Our results show that warming and canopy disturbance shifted bacterial and fungal community structure as dominant bacterial and fungal groups differed in the direction and intensity of their responses. Ectomycorrhizal and saprotrophic fungal communities with greater connectivity (higher prevalence of strongly interconnected taxa based on pairwise co-occurrence relationships) were more resistant to compositional change. Warming effects on soil enzymes involved in the hydrolytic and oxidative liberation of carbon from plant cell walls and nutrients from organic matter were most strongly linked to fungal community responses, although community structure–function relationships differed between fungal guilds. Collectively, these findings indicate that warming and disturbance will influence the composition and function of microbial communities in the temperate-boreal ecotone, and fungal responses are particularly important to understand for predicting future ecosystem functioning.

Microbiology↗

Selected advances in small-angle scattering and applications they serve in manufacturing, energy and climate change

Innovations in small-angle X-ray and neutron scattering (SAXS and SANS) at major X-ray and neutron facilities offer new characterization tools for researching materials phenomena relevant to advanced applications. For SAXS, the new generation of diffraction-limited storage rings, incorporating multi-bend achromat concepts, dramatically decrease electron beam emittance and significantly increase X-ray brilliance over previous third-generation sources. This results in intense X-ray incident beams that are more compact in the horizontal plane, allowing significantly improved spatial resolution, better time resolution, and a new era for coherent-beam SAXS methods such as X-ray photon correlation spectroscopy. Elsewhere, X-ray free-electron laser sources provide extremely bright, fully coherent, X-ray pulses of <100 fs and can support SAXS studies of material processes where entire SAXS data sets are collected in a single pulse train. Meanwhile, SANS at both steady-state reactor and pulsed spallation neutron sources has significantly evolved. Developments in neutron optics and multiple detector carriages now enable data collection in a few minutes for materials characterization over nanometre-to-micrometre scale ranges, opening up real-time studies of multi-scale materials phenomena. SANS at pulsed neutron sources is becoming more integrated with neutron diffraction methods for simultaneous structure characterization of complex materials. In this paper, selected developments are highlighted and some recent state-of-the-art studies discussed, relevant to hard matter applications in advanced manufacturing, energy and climate change.

36 MATERIALS SCIENCE↗

Outage Cause Classification of Power Distribution Systems with Machine Learning and Real-World Data

Power distribution systems are geographically dispersed by nature. It may be affected by various factors, such as vegetation, weather, animal and human behaviors. Present response procedures to an outage event massively rely on expert experience and thus tend to be time-consuming. Automatic outage event detection and classification will help to reduce the responding and restoration time. However, this issue is less addressed with existing research done in this area. In this applied research, a set of waveform pre-processing techniques are first proposed to prepare the waveform data for being used as inputs to the classification algorithm. Further, a machine learning-based algorithm is proposed to classify the outage events according to their root causes, e.g. tree contact, animal contact, lightning, etc. Available data include three phase current & voltage waveforms and contextual information during the distribution system outages. The proposed machine learning algorithm takes the current and voltage waveforms as direct inputs in search of features that humans are unable to capture. Real data provided by a distribution company in the East Tennessee region is used to test the proposed pre-processing techniques and the classification algorithm.

Sun, Haoyuan↗

Data Science in Chemical Engineering: Applications to Molecular Science

Chemical engineering is being rapidly transformed by the tools of data science. On the horizon, artificial intelligence (AI) applications will impact a huge swath of our work, ranging from the discovery and design of new molecules to operations and manufacturing and many areas in between. Early adoption of data science, machine learning, and early examples of AI in chemical engineering has been rich with examples of molecular data science—the application tools for molecular discovery and property optimization at the atomic scale. Here, we summarize key advances in this nascent subfield while introducing molecular data science for a broad chemical engineering readership. We introduce the field through the concept of a molecular data science life cycle and discuss relevant aspects of five distinct phases of this process: creation of curated data sets, molecular representations, data-driven property prediction, generation of new molecules, and feasibility and synthesizability considerations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

rmon (Resource monitor) [SWR-24-128]

The resource monitor application provides monitoring, collection, and visualization of resource utilization in compute nodes. This package contains utilities to monitor system resource utilization (CPU, memory, disk, network). Here are the ways you can use it: -Monitor resource utilization for a compute node for a given set of resource types and process IDs. -Start a process and monitor its resource utilization. -Monitor resource utilization for a compute node asynchronously with the ability to dynamically change the resource types and process IDs being monitored. -Produce JSON reports of aggregated metrics. -Produce interactive HTML plots of the statistics.

Thom, Daniel [National Renewable Energy Laboratory↗

Deep Neural Network Algorithm for CMC Microstructure Characterization and Variability Quantification

Microstructure characterization and variability quantification are crucial for understanding ceramic matrix composites (CMCs) mechanical behavior and deformation mechanisms across length scales. Traditionally, analyses of the micrographs obtained from microscopy are labor-intensive. However, with the vast improvement in computer vision (CV) and deep learning (DL), an automated algorithm can be designed to extract essential microstructure variability from micrographs which can then be used to construct a statistically representative volume element (SRVE). The DL-based algorithm spans the taxonomy of microstructure analyses, including semantic segmentation of microstructure constituents, secondary phases, matrix/fiber interface, and defects, and quantifying the microstructure variability in terms of probability distributions. In this work, C/SiNC and SiC/SiNC CMCs microstructures are semantically segmented through a deep convolutional neural network, followed by variability quantification through the implementation of a fully connected regression layer, hence forming a deep regression network. The deep regression network operates in a feedforward regime, in which the neuron output signal traverses through the network in a unidirectional manner. The weight tensor associated with each layer is updated through a backpropagation stochastic gradient descent approach. The input gray-scale image obtained through in-house scanning electron microscope and confocal microscope micrographs is augmented through affine transformations to increase the training set size, which is then processed through four strided convolutional layers. This compresses the image resolution by half at each layer while increasing the image depth by applying different filters (image encoding). The class activation maps (CAMs) corresponding to the applied filters highlight the key architectural features and assist with the semantic segmentation of the microstructure.

Hamza, Mohamed H.↗

TEAMER: Crossflow Turbine Fairing Geometry Optimization - Report and CFD Modeling Files

The dataset includes computational fluid dynamics (CFD) models and simulation files for crossflow turbines as well as a detailed project report. The report documents the project undertaken by the Ocean Renewable Power Company (ORPC) to design and optimize a modular fairing for the Modular RivGen Marine Hydrokinetic (MHK) turbine, which enhances the efficient deployment and operation of turbine arrays. The project focused on optimizing the hydrodynamic performance of the fairing using CFD, with an emphasis on two key geometric parameters: the fairing's cross-sectional shape and the spacing between the rotor and the fairing. The analysis aimed to maximize net power output while also assessing discretized loading to evaluate ultimate and fatigue loads on the turbine components. The numerical modeling was conducted using both the commercial CFD software Star-CCM+ and the open-source code openFOAM, with the latter utilizing the actuator line library, turbinesFOAM. This dual-code approach was intended to increase confidence in the results and demonstrate the viability of using open-source tools for high-fidelity marine energy modeling. This dataset includes all necessary files for actuator line simulations in openFOAM, as well as 2D blade-resolved CFD results, along with Python and Java scripts for setting up and post-processing simulations.

16 TIDAL AND WAVE POWER↗

gdess: A framework for evaluating simulated atmospheric CO 2 in Earth System Models

Atmospheric carbon dioxide (CO 2 ) plays a key role in the global carbon cycle and global warming. Climate-carbon feedbacks are often studied and estimated using Earth System Models (ESMs), which couple together multiple model components—including the atmosphere, ocean, terrestrial biosphere, and cryosphere—to jointly simulate mass and energy exchanges within and between these components. Despite tremendous advances, model intercomparisons and benchmarking are aspects of ESMs that warrant further improvement (Fer et al., 2021; Smith et al., 2014). Such benchmarking is critical because comparing the value of state variables in these simulations against observed values provides evidence for appropriately refining model components; moreover, researchers can learn much about Earth system dynamics in the process (Randall et al., 2019). We introduce `gdess` (a.k.a., Greenhouse gas Diagnostics for Earth System Simulations), which parses observational datasets and ESM simulation output, combines them to be in a consistent structure, computes statistical metrics, and generates diagnostic visualizations. In its current incarnation, `gdess` facilitates evaluating a model's ability to reproduce observed temporal and spatial variations of atmospheric CO 2 . The diagnostics implemented modularly in `gdess` support more rapid assessment and improvement of model-simulated global CO 2 sources and sinks associated with land and ocean ecosystem processes. We intend for this set of automated diagnostics to form an extensible, open source framework for future comparisons of simulated and observed concentrations of various greenhouse gases across Earth system models.

97 MATHEMATICS AND COMPUTING↗

Low-Cost Aero Technology Demonstrations

The main focus of this work was to demonstrate the use of polymeric additive manufacturing (AM) to create tooling for both preforming and consolidation. Polymeric tooling was utilized where both modest and higher pressures are used for part consolidation. The key focus for the AM tooling development was for fabrication of complex structures such as ducting, C-channel stiffened skins, and airfoils where conventional male tooling would typically be trapped in the cured part. The AM tooling was evaluated for use as a tool master used to fabricate and re-shape deformable/re-formable mandrels based on SpinTech’s shape memory composite technology known as Smart Tooling. The AM tooling was also evaluated for use as a mold for composite infusion and consolidation. Key performance parameters were tracked for project schedule completion with each step comprising of “art to part” cycle time, cost, and model fidelity for dimensions, performance, and cost. The primary focus of this demonstration was to determine if a 50% cost reduction was achievable, for each AM tooling-set, as compared to conventional processes. UDRI leveraged project partner SpinTech, who manufactures tools and parts in these categories and thus provided a baseline regarding current best practices and provided valuable feedback during the entirety of this demonstration. This demonstration primarily focused on the use of AM tooling for fabrication of three composite component structures which are typically utilized in aircraft and comprise salient geometric features of broad interest. These components are often tooling intensive and have features requiring extraction of male tools which are usually trapped by the geometry. The three structures selected by the team included: 1) A one-piece airfoil shell comprised of compound contours where male tooling would be trapped unless the part were manufactured in two halves as is typically the case. 2) A one-piece duct used for air handling, comprised of compound contours where male tooling would be trapped unless the part were manufactured in two halves, or a washout mandrel were to be used. 3) A co-cured C-channel stiffened skin where typically C-channels would be individually manufactured and then bonded to a cured skin. The demonstration was comprised of three main tasks: • Task 1: AM Tool Feasibility Study – ensure the AM tooling meets the performance requirements as specified by SpinTech to match baseline performance. • Task 2: Complex Tool Demonstration – Fabricate tooling, preforms, and parts representative of an airfoil and duct. • Task 3: Large Aerostructure Fabrication Demonstration – Fabricate tooling, preforms, and part representative of a C-channel stiffened skin. With the conclusion of this project, a decision tree was developed to determine the key considerations necessary to determine if use of AM tooling for the three selected structures was able to attain the same quality as historically achieved on metallic tooling, while providing a significant cost reduction.

36 MATERIALS SCIENCE↗

Digital image processing for the earth resources technology satellite data.

This paper discusses the problems of digital processing of the large volumes of multispectral image data that are expected to be received from the ERTS program. Correction of geometric and radiometric distortions are discussed and a byte oriented implementation is proposed. CPU timing estimates are given for a System/360 Model 67, and show that a processing throughput of 1000 image sets per week is feasible.

Will, P. M.↗

Signal design study for shuttle/TDRSS Ku-band uplink

The adequacy of the signal design approach chosen for the TDRSS/orbiter uplink was evaluated. Critical functions and/or components associated with the baseline design were identified, and design alternatives were developed for those areas considered high risk. A detailed set of RF and signal processing performance specifications for the orbiter hardware associated with the TDRSS/orbiter Ku band uplink was analyzed. Performances of a detailed design of the PN despreader, the PSK carrier synchronization loop, and the symbol synchronizer are identified. The performance of the downlink signal by means of computer simulation to obtain a realistic determination of bit error rate degradations was studied. The three channel PM downlink signal was detailed by means of analysis and computer simulation.

Source record↗

Classification of terrain models for Martian vehicle

This paper develops a procedure for an autonomous Martian rover to classify objects into obstacles and non-obstacles. These so called 'objects' are actually models generated by the Terrain Modeling and Edge Detection schemes. The classification process is performed using a set of object parameters which distinguish unobstructive objects from obstacles.

Leung, K. L.↗

Response of deep and shallow tropical maritime cumuli to large-scale processes

The bulk diagnostic method of Yanai et al. (1973) and a simplified version of the spectral diagnostic method of Nitta (1975) are used for a more quantitative evaluation of the response of various types of cumuliform clouds to large-scale processes, using the same data set in the Marshall Islands area for a 100-day period in 1956. The dependence of the cloud mass flux distribution on radiative cooling, large-scale vertical motion, and evaporation from the sea is examined. It is shown that typical radiative cooling rates in the tropics tend to produce a bimodal distribution of mass spectrum exhibiting deep and shallow clouds. The bimodal distribution is further enhanced when the large-scale vertical motion is upward, and a nearly unimodal distribution of shallow clouds prevails when the relative cooling is compensated by the heating due to the large-scale subsidence. Both deep and shallow clouds are modulated by large-scale disturbances. The primary role of surface evaporation is to maintain the moisture flux at the cloud base.

Yanai, M.↗