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At least 1,045 records · Page 58

Ecological Trait-Based Digital Categorization of Microbial Genomes for Denitrification Potential

Microorganisms encode proteins that function in the transformations of useful and harmful nitrogenous compounds in the global nitrogen cycle. The major transformations in the nitrogen cycle are nitrogen fixation, nitrification, denitrification, anaerobic ammonium oxidation, and ammonification. The focus of this report is the complex biogeochemical process of denitrification, which, in the complete form, consists of a series of four enzyme-catalyzed reduction reactions that transforms nitrate to nitrogen gas. Denitrification is a microbial strain-level ecological trait (characteristic), and denitrification potential (functional performance) can be inferred from trait rules that rely on the presence or absence of genes for denitrifying enzymes in microbial genomes. Despite the global significance of denitrification and associated large-scale genomic and scholarly data sources, there is lack of datasets and interactive computational tools for investigating microbial genomes according to denitrification trait rules. Therefore, our goal is to categorize archaeal and bacterial genomes by denitrification potential based on denitrification traits defined by rules of enzyme involvement in the denitrification reduction steps. We report the integration of datasets on genome, taxonomic lineage, ecosystem, and denitrifying enzymes to provide data investigations context for the denitrification potential of microbial strains. We constructed an ecosystem and taxonomic annotated denitrification potential dataset of 62,624 microbial genomes (866 archaea and 61,758 bacteria) that encode at least one of the twelve denitrifying enzymes in the four-step canonical denitrification pathway. Our four-digit binary-coding scheme categorized the microbial genomes to one of sixteen denitrification traits including complete denitrification traits assigned to 3280 genomes from 260 bacteria genera. The bacterial strains with complete denitrification potential pattern included Arcobacteraceae strains isolated or detected in diverse ecosystems including aquatic, human, plant, and Mollusca (shellfish). The dataset on microbial denitrification potential and associated interactive data investigations tools can serve as research resources for understanding the biochemical, molecular, and physiological aspects of microbial denitrification, among others. The microbial denitrification data resources produced in our research can also be useful for identifying microbial strains for synthetic denitrifying communities.

59 BASIC BIOLOGICAL SCIENCES↗

A meshing framework for digital twins for extrusion based additive manufacturing

Additive manufacturing (AM) allows for manufacturing of complex three-dimensional geometries not typically realizable with standard manufacturing practices. The internal microstructure of AM components has a significant impact on mechanical, vibrational, and shock properties and permits richer design space when this is controllable. Due to complex interactions of internal geometry of an extrusion-based AM component, it is common practice to assume homogeneous behavior or to perform characterization testing on specific toolpath configurations. To avoid testing or material waste, it is necessary to develop a consistently accurate numerical simulation framework with relevant boundary value problems that can handle the complicated geometry of internal material microstructure present in AM components. Herein, a framework is proposed to directly create computational meshes suitable for finite element analysis (FEA) of the fine-scale features generated from extrusion-based AM tool paths to maintain a strong process–structure–property-performance linkage. This mesh can be manually or automatically analyzed using standard FEA simulations such as quasi-static preloading or modal analysis. The framework allows an in-silico assessment of a target AM geometry where fine-scale features greatly impact quantities of design interest such as in soft elastomeric lattices where toolpath infill can greatly influence the self-contact of a structure in compression, which we use as a motivating exemplar. This approach greatly reduces both time and resource waste present in traditional build and test design cycles for non-intuitive design spaces, and acts as a tool for use in the production of a key component of a digital twin, a mesh suitable for finite element analysis. In conclusion, it also further allows for the exploration of toolpath infill to optimize component properties beyond simple linear properties such as density and stiffness.

Additive manufacturing↗

IDEAL: Images Across Domains, Experiments, Algorithms and Learning

Research across science domains is increasingly reliant on image-centric data. Software tools are in high demand to uncover relevant, but hidden, information in digital images, such as those coming from faster next generation high-throughput imaging platforms. The challenge is to analyze the data torrent generated by the advanced instruments efficiently, and provide insights such as measurements for decision-making. In this article, we overview work performed by an interdisciplinary team of computational and materials scientists, aimed at designing software applications and coordinating research efforts connecting (1) emerging algorithms for dealing with large and complex datasets; (2) data analysis methods with emphasis in pattern recognition and machine learning; and (3) advances in evolving computer architectures. Engineering tools around these efforts accelerate the analyses of image-based recordings, improve reusability and reproducibility, scale scientific procedures by reducing time between experiments, increase efficiency, and open opportunities for more users of the imaging facilities. This paper describes our algorithms and software tools, showing results across image scales, demonstrating how our framework plays a role in improving image understanding for quality control of existent materials and discovery of new compounds.

97 MATHEMATICS AND COMPUTING↗

New H-BAND stellar spectral libraries for the SDSS-III/APOGEE Survey

The Sloan Digital Sky Survey-III (SDSS-III) Apache Point Observatory Galactic Evolution Experiment (APOGEE) has obtained high-resolution (R ∼ 22,500), high signal-to-noise ratio (>100) spectra in the H-band (∼1.5–1.7 μm) for about 146,000 stars in the Milky Way galaxy. We have computed spectral libraries with effective temperature (T{sub eff}) ranging from 3500 to 8000 K for the automated chemical analysis of the survey data. The libraries, used to derive stellar parameters and abundances from the APOGEE spectra in the SDSS-III data release 12 (DR12), are based on ATLAS9 model atmospheres and the ASSϵT spectral synthesis code. We present a second set of libraries based on MARCS model atmospheres and the spectral synthesis code Turbospectrum. The ATLAS9/ASSϵT (T{sub eff} = 3500–8000 K) and MARCS/Turbospectrum (T{sub eff} = 3500–5500 K) grids cover a wide range of metallicity (−2.5 ⩽ [M/H] ⩽ +0.5 dex), surface gravity (0 ≤ log g ⩽ 5 dex), microturbulence (0.5 ⩽ ξ ⩽ 8 km s{sup −1}), carbon (−1 ⩽ [C/M] ⩽ +1 dex), nitrogen (−1 ⩽ [N/M] ⩽ +1 dex), and α-element (−1 ⩽ [α/M] ⩽ +1 dex) variations, having thus seven dimensions. We compare the ATLAS9/ASSϵT and MARCS/Turbospectrum libraries and apply both of them to the analysis of the observed H-band spectra of the Sun and the K2 giant Arcturus, as well as to a selected sample of well-known giant stars observed at very high resolution. The new APOGEE libraries are publicly available and can be employed for chemical studies in the H-band using other high-resolution spectrographs.

79 ASTRONOMY AND ASTROPHYSICS↗

Light Water Reactor Sustainability Program Development of an Initial Business Case Framework for Fleet-Based Control Room Modernization

This milestone report presents a plan or framework for developing a generic business case for implementation of technology that supports Control Room Modernization (CRM) in existing power plants (NPP). The decision fund CRM activities often depends on demonstrating actual cost reductions that can be credited to budgets and thereby truly reduce operations and maintenance (O&M) or capital costs. The proposed Business Case Methodology (BCM) thus addresses the fact that the lack of a business case is often cited by utilities as a barrier to pursuing large-scale CRM activities. Using past BCM analyses for CRM as a model for this framework, this BCM proposes to base cost savings on advanced digital instrumentation and control (I&C), human-system interface (HSI), and work process technologies that allow NPP operators to conduct control room operations with improved human factors and efficiency, and therefore operate with fewer operational events. The technologies employed in CRM include large overview displays, task-based operator displays, computer- based procedures, advanced alarm systems, computerized operator support systems, and wireless networks, among others, but this initial plan will also focus only on a subset of these technologies. Thus, under this BCM model, labor savings can be harvested in terms of reduced overtime and redistribution of work. In short, the BCM addresses the benefits of the technology as opposed to the investment costs of the utility. The methodology provides the means to determine the maximum investment that will result in a positive return. Significant savings are also demonstrated as reduced time to bring the plant back on line after completion of outages. The benefits are quantified to a rough order of magnitude, providing directional guidance to NPPs that are interested in developing similar business cases.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

An Overview of the Gradient-Based Local DIC Formulation for Motion Estimation in DICe

This document outlines the gradient-based digital image correlation (DIC) formulation used in DICe, the Digital Image Correlation Engine (Sandia’s open source DIC code). The gradient-based algorithm implemented in DICe directly reflects the formulation presented here. Every effort is made to point out any simplifications or assumptions involved in the implementation. The focus of this document is on determination of the motion parameters. Computing strain is not discussed herein.

97 MATHEMATICS AND COMPUTING↗

Facility Cybersecurity Framework Best Practices Version 2.0

Federal facilities are increasingly adopting automation and connecting to the Internet creating an energy-internet-of-things environment that converges operational technology (OT) and information technology (IT). Today's buildings increasingly weave together networked sensors and cyber and physical systems that enable data to be collected, aggregated, exchanged, stored and monetized in new ways. Building technological advances have created new energy technology, services, markets and value creation opportunities (e.g. transactive energy, two-way grid communications, machine learning, and increased use of renewable and distributed energy resources). But as larger data sets are being exchanged at faster speeds between an increasing number of OT systems, it becomes more difficult to protect the security of the data lifecycle and the physical equipment it interacts with. These challenges are especially difficult to overcome because the economic and environmental gain (interoperability, big data, social networks and ubiquitous information sharing) are driving these prominent trends in the digital age. Often cybersecurity is an afterthought.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Facility Cybersecurity Framework Best Practices Version 2.0

Federal facilities are increasingly adopting automation and connecting to the Internet creating an energy-internet-of-things environment that converges operational technology (OT) and information technology (IT). Today's buildings increasingly weave together networked sensors and cyber and physical systems that enable data to be collected, aggregated, exchanged, stored and monetized in new ways. Building technological advances have created new energy technology, services, markets and value creation opportunities (e.g. transactive energy, two-way grid communications, machine learning, and increased use of renewable and distributed energy resources). But as larger data sets are being exchanged at faster speeds between an increasing number of OT systems, it becomes more difficult to protect the security of the data lifecycle and the physical equipment it interacts with. These challenges are especially difficult to overcome because the economic and environmental gain (interoperability, big data, social networks and ubiquitous information sharing) are driving these prominent trends in the digital age. Often cybersecurity is an afterthought.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Modeling Stochastic Variability in Multiband Time-series Data

In preparation for the era of time-domain astronomy with upcoming large-scale surveys, we propose a state-space representation of a multivariate damped random walk process as a tool to analyze irregularly-spaced multifilter light curves with heteroscedastic measurement errors. We adopt a computationally efficient and scalable Kalman filtering approach to evaluate the likelihood function, leading to maximum O(k 3 n) complexity, where k is the number of available bands and n is the number of unique observation times across the k bands. This is a significant computational advantage over a commonly used univariate Gaussian process that can stack up all multiband light curves in one vector with maximum O(k 3 n 3 ) complexity. Using such efficient likelihood computation, we provide both maximum likelihood estimates and Bayesian posterior samples of the model parameters. Three numerical illustrations are presented: (i) analyzing simulated five-band light curves for a comparison with independent single-band fits; (ii) analyzing five-band light curves of a quasar obtained from the Sloan Digital Sky Survey Stripe 82 to estimate short-term variability and timescale; (iii) analyzing gravitationally lensed g- and r-band light curves of Q0957+561 to infer the time delay. Two R packages, Rdrw and timedelay, are publicly available to fit the proposed models.

79 ASTRONOMY AND ASTROPHYSICS↗

Probabilistic learning and updating of a digital twin for composite material systems

This paper presents an approach for characterizing and estimating statistical dependence between a large number of observables in a composite material system. Conditional regression is carried out using the estimated joint density function, permitting a systematic exploration of interdependence between fine scale and coarse observables that can be used for both prognosis and design of complex material systems. An example demonstrates the integration of experimental data with a computational database. The statistical approach is based on the probabilistic learning on manifolds recently developed by the authors. This approach leverages intrinsic structure detected through diffusion on graphs with projected stochastic differential equations to generate samples constrained to that structure.

42 ENGINEERING↗

Position Papers for Inverse Methods for Complex Systems under Uncertainty Workshop

The ability to solve inverse problems – inferring unknown parameters, structures, or states of a system from observed data – is essential for advancing scientific discovery and innovation capabilities for the DOE mission. Basic research needs and challenges are particularly acute in emerging areas such as the interactive, data-driven, modeling and simulation of digital twins; decision support for experiments at DOE scientific user facilities; and for other complex systems and workflows. Inverse problems are at the heart of understanding and controlling complex systems due to factors such as observational data with varying modalities and fidelities, inherent uncertainties in physical measurements and numerical models, and the computational demands of rapid and high-fidelity simulations. The convergence of recent scientific computing trends – scientific machine learning, artificial intelligence, and computing advances such as exascale computing – is creating unprecedented opportunities. These advancements offer the potential to revolutionize how we approach inverse problems to extract actionable insights with the required level of accuracy and computational efficiency. This workshop and the Call for Position Papers are vital steps in bringing together experts to collectively explore and identify the new computational and mathematical directions needed in inverse methods for complex systems under uncertainty.

97 MATHEMATICS AND COMPUTING↗

Prototypes of self-powered radiation detectors employing intrinsic high-energy current

Purpose: The authors experimentally investigate the effect of direct energy conversion of x-rays via selfpowered Auger- and photocurrent, potentially suitable to practical radiation detection and dosimetry in medical applications. Experimental results are compared to computational predictions. The detector the authors consider is a thin-film multilayer device, composed of alternating disparate electrically conductive and insulating layers. This paper focuses on the experiments while a companion paper introduces the fundamental concepts of high-energy current (HEC) detectors. Methods: The energy of ionizing radiation is directly converted to detector signal via electric current induced by high-energy secondary electrons generated in the detector material by the incident primary radiation. The HEC electrons also ionize the dielectric and the resultant charge carriers are selfcollected due to the contact potential of the disparate electrodes. Thus, an electric current is induced in the conductors in two different ways without the need for externally applied bias voltage or amplification. Thus, generated signal in turn is digitized by a data acquisition system. To determine the fundamental properties of the HEC detector and to demonstrate its feasibility for medical applications, the authors used a planar geometry composed of multilayer microstructures. Various detectors with up to seven conducting layers with different combinations of materials (250 μm Al, 35 μm Cu, 100 μm Pb) and air gaps (100 μm) were exposed to nearly plane-parallel 60–120 kVp x-ray beams. For the experimental design and verification, the authors performed coupled electron–photon radiation transport computations. The detector signal was measured using a commercial data acquisition system with 24 bits dynamic range, 0.4 fC sensitivity, and 0.9 ms sampling time. Results: Measured signals for the prototype detector varied depending on the number of layers, material type, and incident photon energy, and it was in the range of 30–150 nA/cm{sup 2} for unit air kerma (1 Gy), which is viable for practical applications. The experiments had an excellent agreement with the computations. Within the examined range of 60–120 kVp, the energy dependence of the HEC (normalized to the x-ray tube output) was relatively small. Conclusions: Based on the experimental results for 100 ms sampling time, it would be possible to measure the time dependence of x-ray beams for x-ray tube current of 0.1 mA or higher. Significant advantages of the HEC device are that generation of its signal does not require external power supply, it can be made in any size and shape, including flexible curvilinear forms, and it is inexpensive. It remains to be determined, which of the potential applications in medical dosimetry (both in vivo and external), or radiation protection would benefit from such selfpowered detectors.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

An Accurate, Error-Tolerant, and Energy-Efficient Neural Network Inference Engine Based on SONOS Analog Memory

In this work, we demonstrate SONOS (silicon-oxide-nitrideoxide- silicon) analog memory arrays that are optimized for neural network inference. The devices are fabricated in a 40nm process and operated in the subthreshold regime for in-memory matrix multiplication. Subthreshold operation enables low conductances to be implemented with low error, which matches the typical weight distribution of neural networks, which is heavily skewed toward near-zero values. This leads to high accuracy in the presence of programming errors and process variations. We simulate the end-to-end neural network inference accuracy, accounting for the measured programming error, read noise, and retention loss in a fabricated SONOS array. Evaluated on the ImageNet dataset using ResNet50, the accuracy using a SONOS system is within 2.16% of floating-point accuracy without any retraining. The unique error properties and high On/Off ratio of the SONOS device allow scaling to large arrays without bit slicing, and enable an inference architecture that achieves 20 TOPS/W on ResNet50, a >10× gain in energy efficiency over state-of-the-art digital and analog inference accelerators.

97 MATHEMATICS AND COMPUTING↗

Recovery and calibration of legacy analog data from the Leo Brady Seismic Network for the Source Physics Experiment

The Leo Brady Seismic Network (LBSN) was established in 1960 by Sandia National Laboratories for monitoring underground nuclear tests (UGTs) at the Nevada Test Site— renamed in 2010 to the Nevada National Security Site (NNSS). The LBSN has been in various configurations throughout its existence, but it has been generally comprised of four to six stations at regional distances from the NNSS with evenly spaced azimuthal coverage. Between 1962 and the early 1980s, the LBSN—and a sister network operated by Lawrence Livermore National Laboratory—were the most comprehensive U.S. source of regional seismic data of UGTs. During the pre-digital era, LBSN data were transmitted as frequency-modulated (FM) audio over telephone lines to the NTS and recorded in analog on hi-fi 8-track AMPEX tapes. These tapes have been stored in temperature-stable buildings or bunkers on the NNSS and Kirtland Air Force Base in Albuquerque, NM for decades and contain the sole record of this irreplaceable data from the analog era; full waveforms of UGTs during this time were never routinely converted to digital form. We have been developing a process over the past few years to recover and calibrate data from these tapes, converting them from FM audio to digital waveforms in ground motion units. The calibration of legacy data from the LBSN is still ongoing. To date, we have digitized tapes from 592 separate UGTs. As a proof-of-concept, we calibrated data from the BOXCAR event.

58 GEOSCIENCES↗

Multiscale and Machine Learning Modeling for Process-informed Microstructure Prediction in Additively Manufactured Materials Using MALAMUTE

Advanced Materials and Manufacturing Technologies (AMMT) program under the Department of Energy Office of Nuclear Energy, aims to develop and qualify additively-manufactured materials for nuclear applications. The key challenges to these efforts are the microstructural variabilities observed on the AM products and their impact on the properties and performance of the material in extreme environments. AMMT is using a combination of high-through-put experimental and modeling techniques to accelerate the qualification efforts. Conventionally, in-situ and ex-situ characterizations and testing are performed to correlate different aspects of the AM process to the final product and its performance. However, adopting a trial-and-error approach to experimentally evaluate the vast range of process parameters required to capture the microstructural variabilities is cost-prohibitive. Modeling and simulation provide a comparatively inexpensive way to understand and correlate the microstructural evolution to the processing conditions. The modeling and simulation work-packages within the AMMT program aims to use physics-based and machine learning modeling capabilities to develop a digital twin for AM that can correlate the process conditions to the final product and establish a process-structure-property-performance (PSPP) correlation for AM materials. The melting and subsequent solidification that occurs during the AM process is a complex phenomenon that requires multiscale multiphysics analysis. Idaho National Laboratory’s (INL) Multiphysics Object-Oriented Simulation Environment (MOOSE), specifically the MOOSE Application Library for Advanced Manufacturing UTilitiEs (MALAMUTE) software, provides an ideal platform for developing the multiphysics multiscale model to explore the intricacies of the microstructural evolution during the AM processes within a single framework. Furthermore, given that such full-fidelity simulations can be computationally intensive, reduced order models are necessary to explore the PSPP space for AM materials in an efficient, reliable, and cost-effective way. This work package focuses on understanding the role of process variabilities on the various microstructural characteristics of the AM materials. Microstructures unique to AM materials, such as compositional micro-heterogeneity and dislocation cells, are of particular interest here since they can influence the creep properties and radiation performance. In fiscal year (FY) 24, we significantly advanced upon our work in the last fiscal year, both on physics-based and ML models. The alloy solidification model available in MOOSE has been extended to incorporate the thermodynamic properties and free energy relevant to 316SS. The model demonstrates the Cr segregation that occurs during solidifcation. It is demonstrated that rate of solidification and solute segregation is primarily influence by the cooling rate dictating the level of freezing. This work captures the microstructural variabilities at the subgrain level that are often missing in the part-scale models. With an aim to connect the microstructural evolution model to realistic process conditions, a reduced order model is developed for predicting the thermal conditions around meltpool from high-fidelity process simulations. Furthermore, machine learning approach is used to accelerate the temperature prediction during the AM process. In the following years, MALAMUTE will be used to connect different aspects of the models and quantitatively predict the microstructural evolution. The developed ML-based surrogate model will consider the process conditions as the input to predict the microstructural features in a cost-effective way. The generated microstructures can be used by other work packages under AMMT to evaluate the properties and environmental response of the material at the mesoscale. Thus, this work help identify the key microstructural features at the subgrain level that are significant in property/performance prediction of the AM products. This work will provide inputs to the large-scale process variability models to reevaluate and validate assumptions/simplifications made in the part-scale models. Furthermore, through active learning this work will help identify the data need from both modeling and experimental sides for development of a robust digital twin for AM.

36 MATERIALS SCIENCE↗

Miniature bulge test and energy release rate in HIPed aluminum/aluminum interfacial fracture

We summarize the development of a technique of using miniature bulge test combined with three-dimensional digital image correlation (3D-DIC) for measuring energy release rate or fracture toughness of bimaterial interface of thin metal foils. Furthermore, the energy release rate associated with the HIPed aluminum/aluminum interfacial delamination is determined experimentally using the proposed technique. Detailed discussions of the schemes of preparing and conducting the bulge test, and computing various quantities required for the determination of the energy release rate are presented.

36 MATERIALS SCIENCE↗

Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) Winter Intensive Operational Period: Aerodynamic Particle Sizer Field Campaign Report

An aerodynamic particle sizer spectrometer (APS, model 3321 by TSI Inc., Shoreview, Minnesota) was deployed at the U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) user facility Eastern North Atlantic (ENA) observatory during the second (winter) intensive operational period (IOP) of the Aerosol and Cloud Experiments in the Eastern North Atlantic (ACE-ENA) field campaign. Data were collected from January 9 through February 26, 2018, covering the second deployment of the ARM Aerial Facility (AAF) aircraft within ACE-ENA. The standard ENA instrument suite does not provide measurements of aerosol particle size distribution for diameters greater than one micron. Properties of coarse-mode (super-micron) aerosols are rarely measured, although super-micron particles can play an important role in the aerosol life cycle, affecting aerosol optical properties and cloud nuclei activity (e.g., Clarke et al. 2003). The APS was deployed to fill this gap in particle size measurements: it is capable of measuring size-resolved concentration of the aerosols in the 0.5-20 μm range (aerodynamic diameter). The APS was installed in the aerosol trailer to sample through the main stack. Special attention was given to selection of the instrument location (just below the main stack) to minimize particle losses in the connecting lines. Most atmospheric aerosols are hygroscopic, so the measurement of the aerosol size distributions should either be performed in a controlled humidity environment or accompanied by concurrent measurement of the temperature and humidity of the sample air. The latter strategy was used during this deployment: a high-precision humidity/temperature transmitter (model EE08 by E+E Elektonik GMBH, Engerwitzdorf, Germany) was mounted in the APS sampling line immediately upstream of the APS inlet. A dedicated laptop computer was used for data collection and communications. The APS was controlled with vendor-supplied software (Aerosol Instrument Manager, ver. 10.1, TSI); aerosol size distribution data were collected over a period of 55 seconds and converted to one-minute averages. Temperature and humidity analog signals were acquired via analog-to-digital converter (ADC) module (model WTAIN-M by Weeder Technologies, Fort Walton Beach, Florida) using vendor-supplied software (ModCom) with 1- sec resolution. In post-processing, the APS data were exported from TSI proprietary format into “comma-separated value” American Standard Code for Information Interchange (ASCII) files and matched with appropriately averaged temperature and humidity data. Two significant periods of missing data were caused by local power outages. Vendor-supplied software was not designed for unattended operation: it needs to be manually restarted including sensor configuration setup.

ACE-ENA, Azores, ultra-high-sensitivity aerosol sp↗