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DOE OSTI2023

The ecosystem wilting point defines drought response and recovery of a Quercus‐Carya forest

Abstract Soil and atmospheric droughts increasingly threaten plant survival and productivity around the world. Yet, conceptual gaps constrain our ability to predict ecosystem‐scale drought impacts under climate change. Here, we introduce the ecosystem wilting point (Ψ EWP ), a property that integrates the drought response of an ecosystem's plant community across the soil–plant–atmosphere continuum. Specifically, Ψ EWP defines a threshold below which the capacity of the root system to extract soil water and the ability of the leaves to maintain stomatal function are strongly diminished. We combined ecosystem flux and leaf water potential measurements to derive the Ψ EWP of a Quercus‐Carya forest from an “ecosystem pressure–volume (PV) curve,” which is analogous to the tissue‐level technique. When community predawn leaf water potential (Ψ pd ) was above Ψ EWP (=−2.0 MPa), the forest was highly responsive to environmental dynamics. When Ψ pd fell below Ψ EWP , the forest became insensitive to environmental variation and was a net source of carbon dioxide for nearly 2 months. Thus, Ψ EWP is a threshold defining marked shifts in ecosystem functional state. Though there was rainfall‐induced recovery of ecosystem gas exchange following soaking rains, a legacy of structural and physiological damage inhibited canopy photosynthetic capacity. Although over 16 growing seasons, only 10% of Ψ pd observations fell below Ψ EWP , the forest is commonly only 2–4 weeks of intense drought away from reaching Ψ EWP , and thus highly reliant on frequent rainfall to replenish the soil water supply. We propose, based on a bottom‐up analysis of root density profiles and soil moisture characteristic curves, that soil water acquisition capacity is the major determinant of Ψ EWP , and species in an ecosystem require compatible leaf‐level traits such as turgor loss point so that leaf wilting is coordinated with the inability to extract further water from the soil.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Effect of Impurities on the Formation Energy of Point Defects in the γ-TiAl Alloy

The projector augmented-wave method within density functional theory is used to study the effect of 4d elements and Group IIIA and IVA elements on the energetics of point defect formation and elastic moduli of the γ-TiAl alloy. To calculate the point defect formation energy, the grand canonical formalism was used. It is shown that the formation energy of aluminum vacancies decreases by approximately 1.3 eV with increasing its content in the series of alloys Ti{sub 3}Al–TiAl–TiAl{sub 3}, whereas the formation energy of titanium vacancies changes insignificantly. In general, the formation of titanium vacancies in these alloys is preferred to the formation of aluminum vacancies. It has been found that Nb, Mo, Tc, Ru, Rh, and Pd impurities on the aluminum sublattice contribute to an increase in the formation energy of an aluminum vacancies, and Mo and Tc also lead to an increase in the formation energy of titanium vacancies. All 4d impurities, if they substitute for titanium, reduce the formation energy of aluminum vacancies, and Nb and Mo are favorable for increasing the formation energy of titanium vacancies. The influence of impurities on the chemical bond in the γ-TiAl alloy and its elastic moduli and characteristics based on them is discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Error Analysis of ZFP Compression for Floating-Point Data

Compression of floating-point data will play an important role in high-performance computing as data bandwidth and storage become dominant costs. Lossy compression of floating-point data is powerful, but theoretical results are needed to bound its errors when used to store look-up tables, simulation results, or even the solution state during the computation. In this paper, we analyze the round-off error introduced by ZFP, a lossy compression algorithm. Here, the stopping criteria for ZFP depends on the compression mode specified by the user: fixed rate, fixed accuracy, or fixed precision [P. Lindstrom, ZFP 0.5.3 Documentation, 2018]. While most of our discussion is focused on the fixed precision mode of ZFP, we establish a bound on the error introduced by all three compression modes. In order to tightly capture the error, first we introduce a vector space that allows us to work with binary representations of components. Under this vector space, we define operators that implement each step of the ZFP compression and decompression to establish a bound on the error caused by ZFP. To conclude, numerical tests are provided to demonstrate the accuracy of the established bounds.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2020

Stability Analysis of Inline ZFP Compression for Floating-Point Data in Iterative Methods

Currently, the dominating constraint in many high performance computing applications is data capacity and bandwidth, in both internode communications and even moreso in intranode data motion. A new approach to address this limitation is to make use of data compression in the form of a compressed data array. Storing data in a compressed data array and converting to standard IEEE-754 types as needed during a computation can reduce the pressure on bandwidth and storage. However, repeated conversions (lossy compression and decompression) introduce additional approximation errors, which need to be shown to not significantly affect the simulation results. Here, we extend recent work that analyzed the error of a single use of compression and decompression of the ZFP compressed data array representation to the case of time-stepping and iterative schemes, where an advancement operator is repeatedly applied in addition to the conversions. We show that the accumulated error for iterative methods involving fixed-point and time evolving iterations is bounded under standard constraints. An upper bound is established on the number of additional iterations required for the convergence of stationary fixed-point iterations. An additional analysis of traditional forward and backward error of stationary iterative methods using ZFP compressed arrays is also presented. The results of several 1D, 2D, and 3D test problems are provided to demonstrate the correctness of the theoretical bounds.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Test Points for Online Monitoring of Quantum Circuits

Noisy Intermediate-Scale Quantum (NISQ) computers consisting of tens of inherently noisy quantum bits (qubits) suffer from reliability problems. Qubits and their gates are susceptible to various types of errors. Due to limited numbers of qubits and high error rates, quantum error correction cannot be applied. Physical constraints of quantum hardware including the error rates are used to guide the design and the layout of quantum circuits. The error rates determine the selection of qubits and their operations. The resulting circuit is executed on the quantum computer. This study explores the risk of unexpected changes in the error rates of NISQ computers post-calibration. We show that unexpected changes in error rates can alter the output state of a quantum circuit. To detect these changes, we propose the insertion of test points into the quantum circuit to enable online monitoring of the physical qubit behavior. We utilize classical, superposition, and uncompute test points. Furthermore, we use a gate error coverage metric to assess the quality of the tests. We verify the effectiveness of the proposed scheme on different IBM quantum computers (IBM Q), in addition to a noisy simulation that shows the scalability of the proposed approach.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2014

Effects of Morphology and Geometry of Inclusions on Two-Point Correlation Statistics in Two Phase Composites

A spectral form of the two-point correlation functions for two-phase composites is presented and the effects of secondary phase morphology, geometry and volume fraction on the coefficients of the corresponding series are studied. Initially, a principal component analysis is performed on the coefficients of the series and then, the effects of different morphological and geometrical parameters of the second phase inclusions on two-point correlation functions are examined. A direct linkage between the principal components of the coefficients with the morphological features (inclusion shape, aspect ratio and size) is established and the influence of preferred orientation of the anisotropic inclusions is also investigated. Finally a composite hull is constructed using the principal components of the coefficients in a three-dimensional space, which helps in determining the interrelation of properties and microstructures of any composite containing these types of inclusions.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Modeling Co2 Flow Through Faulted/Fractured Reservoirs Using Tedfm in Corner-Point Grids

Interest in underground CO2 storage has increased significantly over the last decade, driven by growing concern about global warming and rising levels of greenhouse gases in the atmosphere. Given that CO2 accounts for 80% of these greenhouse gases, carbon capture, utilization, and storage (CCUS) is considered one of the most direct approaches to achieving the net-zero carbon target. Although CO2 storage in deep saline aquifers and depleted gas reservoirs has been studied extensively, most studies use commercial simulators that model faults/fractures by simply modifying the transmissibility in the direction perpendicular to the fault surfaces. This work shows that this simplistic approach ignores the accelerated flow in the directions parallel to the fault plane, leading to significantly higher leakage along the fault surface. To accurately model CO2 flow in faulted reservoirs, we present the first transient embedded discrete-fracture model for corner-point grids (tEDFM-CPG). By comparing the tEDFM-CPG results with high-resolution reference solutions, we show that this approach is accurate and efficient at predicting CO2 flow in faulted/fractured reservoirs. In conclusion, this work presents the use of mixed reality (MR) to efficiently observe CO2 gas migration in the interior of these corner-point grid systems.

02 PETROLEUM↗

DOE OSTI2015

Instrumentation Set Points

The mission of the National Criticality Experiments Research Center (NCERC) at the Device Assembly Facility (DAF) is to conduct experiments on critical assemblies with fissile material at or near criticality in order to explore reactivity phenomena and to operate the assemblies in the region from subcritical through delayed critical to beyond prompt critical. The critical assemblies contain fissile and other materials that are used to carry out research and development activities in support of criticality safety, accident simulation and analysis, weapons and reactor design, and other programmatic needs. There are four critical assemblies at the NCERC; Comet, Flat-Top, Godiva, and Planet. There are two Safety Significant systems, the SCRAM Safety System (SSS) and the Nuclear Instrumentation (NI) system, that are integral programmatic systems for safe operations at the NCERC. System Design Descriptions (SDDs) have been developed for the four critical assembly machines as well as for the SSS (this SDD also includes information pertaining to the Operational Interlock System (OIS)) and NI system. This document provides all of the NCERC critical assembly machines’ set points and basis for these set points, as the DOE standard suggests.

42 ENGINEERING↗

DOE OSTI2016

Review Team Focused Modeling Analysis of Radial Collector Well Operation on the Hypersaline Groundwater Plume beneath the Turkey Point Site near Homestead, Florida

Researchers at Pacific Northwest National Laboratory served as members of a U.S. Nuclear Regulatory Commission review team for the Florida Power & Light Company’s application for two combined construction permits and operating licenses (combined licenses or COLs) for two proposed new reactor units—Turkey Point Units 6 and 7. The review team evaluated the environmental impacts of the proposed action based on the October 29, 2014 revision of the COL application, including the Environmental Report, responses to requests for additional information, and supplemental information. As part of this effort, team members tasked with assessing the environmental effects of proposed construction and operation of Units 6 and 7 at the Turkey Point site reviewed two separate modeling studies that analyzed the interaction between surface water and groundwater that would be altered by the operation of radial collector wells (RCWs) at the site. To further confirm their understanding of the groundwater hydrodynamics and to consider whether certain actions, proposed after the two earlier modeling studies were completed, would alter the earlier conclusions documented by the review team in their draft environmental impact statement (EIS; NRC 2015), a third modeling analysis was performed. The third modeling analysis is discussed in this report.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2018

Profiling at Oliktok Point to Enhance Year of Polar Prediction Experiments (POPEYE) Science Plan

The arctic region is rapidly evolving, and enhanced predictive capabilities, for both weather and climate, are urgently required. Therefore, the international community has formulated plans for the execution of an extended period of focused observations and modeling of the arctic environment, dubbed the “Year of Polar Prediction” or YOPP. The YOPP will feature “special observing periods” (SOPs), with the first occurring in the spring of 2018, and a second during the late summer and early fall. This project deploys additional U.S. Department of Energy (DOE) Atmospheric Radiation Measurement (ARM) facility resources to Oliktok Point, Alaska during the second three-month special observing period (1 July 2018-30 September 2018). These resources include additional radiosondes (1 more per day), ARM-operated unmanned aircraft (DH2) and ARM-operated tethered balloon systems (TBS). These instruments will conduct routine profiling activities over the course of the SOP to obtain measurements of atmospheric thermodynamic structure, cloud and precipitation properties, and aerosol properties, enhancing the measurements obtained from the third ARM Mobile Facility at Oliktok Point (AMF3). We anticipate that these measurements will be used for a variety of purposes, including: 1) to conduct detailed studies of arctic cloud and aerosol processes; 2) to inform YOPP modeling efforts through real-time availability for assimilation into operational and research analysis products; 3) to evaluate and improve retrieval algorithms involving ARM remote sensors; 4) to evaluate and improve a variety of modeling tools being used to forecast arctic weather and climate; and 5) to initialize and evaluate simulations associated with a potential arctic large-eddy simulation (LES) framework similar to the ongoing LES ARM Symbiotic Simulation and Observation (LASSO) project.

Arctic processes, Oliktok Point, Year of Polar Pre↗

DOE OSTI2025

A Life Cycle Analysis Framework for Point Source Capture Systems

NETL studies the costs and benefits of PSC for electricity, industry, and mobile applications. Mobile point source capture (MPSC) and storage applied to freight modes captures emissions directly from exhaust. This poster presents a framework for conducting LCA of PSC systems applied to heavy-duty trucks, freight trains, and marine vessels. The framework defines a wheels-to-storage (gate-to-grave) boundary, including energy demands (electricity, heat, and cooling requirements), solvent use and cycling, onboard system components, carbon storage in a saline aquifer, and upstream manufacturing impacts for equipment, with a suggested functional unit of 1 tonne-km. Potential data sources for analysis include material, energy, and operational data from Oak Ridge National Laboratory, GREET (Greenhouse gases, Regulated Emissions, and Energy use in Technologies) model, and scientific literature. The suggested analytical approach includes comparison to publicly available business-as-usual systems without capture across all modes of transportation, sensitivity to composition of the capture solvent, and sensitivity to capture rate variation, all of which would support a wholistic PSC business case analysis. For future consideration, analysis can be augmented with consideration of different sources of electricity (e.g., nuclear), fuel substitution, deploying supportive infrastructure such as pipeline offloading points, and downstream applications like enhanced oil recovery (EOR).

life cycle analysis (LCA)↗

DOE OSTI2025

Describing Point Defect Topology in 2D Energy Materials Through Computer Vision

2D materials↗

DOE OSTI2026

Describing Point Defect Topology in 2D Energy Materials Through Computer Vision

Point defects such as vacancies and impurity atoms strongly impact the performance of 2D materials. Traditional efforts often rely on manual detection, a process that is time-intensive, prone to human error, and challenging to scale. Here we leverage machine learning (ML) methods to identify and quantify vacancies within 2D transition metal carbides (Ti3C2, MXenes), aiming to expedite detection while improving accuracy. MXenes exhibit valuable defect-defined electrochemical properties, but we currently lack statistical understanding of defect topology needed to fully harness these materials. Here we employ a convolutional neural network for semantic segmentation of experimental MXene images, opening an opportunity to conduct a rigorous statistical study on defect hierarchy while investigating local relaxation in the lattice. We show how the integration of ML can yield fundamental insight into point defects, providing a powerful tool that will play an increasingly crucial role in the future of materials science. ML is often not just a matter of straightforward application, and pretrained models proved ineffective in this case. Instead, we trained our own neural network (NN) and applied data augmentation techniques and fine-tuning to the training dataset. Since labeled microscopy data is often scarce, we developed training data from a previously published wide-frame MXene image, using customized Gaussian fitting to locate atomic positions. Our trained model was then applied to a large dataset of experimental images, enabling a statistical study of defect configurations across three samples prepared with different HF etchant concentrations (5%, 9.1%, and 12.5%), as shown in Fig. 1. This also allowed us to investigate local strain around vacancies, though we find that we are limited by the precision of measurements using high-angle annular dark field (HAADF) images, as shown in Fig. 2. This study demonstrates how ML enables large-scale, quantitative analysis of atomic defects - an otherwise infeasible task with traditional methods. While our NN was specialized for Ti3C2 MXenes, the pipeline we developed provides a foundation for future ML models tailored to other materials. Ultimately, we envision embedding the NN onto the microscope to give real-time feedback to the user. To make this a reality, continued work is necessary to fully understand the NN's capabilities and limitations. This study gets one step closer to our goals of automated experimentation moving away from traditional methods of manual labeling. As ML capabilities advance, we hope to continue adapting and applying these techniques in microscopy.

2D materials↗

DOE OSTI2016

THE 31 DEG{sup 2} RELEASE OF THE STRIPE 82 X-RAY SURVEY: THE POINT SOURCE CATALOG

We release the next installment of the Stripe 82 X-ray survey point-source catalog, which currently covers 31.3 deg{sup 2} of the Sloan Digital Sky Survey (SDSS) Stripe 82 Legacy field. In total, 6181 unique X-ray sources are significantly detected with XMM-Newton (>5σ) and Chandra (>4.5σ). This catalog release includes data from XMM-Newton cycle AO 13, which approximately doubled the Stripe 82X survey area. The flux limits of the Stripe 82X survey are 8.7 × 10{sup −16} erg s{sup −1} cm{sup −2}, 4.7 × 10{sup −15} erg s{sup −1} cm{sup −2}, and 2.1 × 10{sup −15} erg s{sup −1} cm{sup −2} in the soft (0.5–2 keV), hard (2–10 keV), and full bands (0.5–10 keV), respectively, with approximate half-area survey flux limits of 5.4 × 10{sup −15} erg s{sup −1} cm{sup −2}, 2.9 × 10{sup −14} erg s{sup −1} cm{sup −2}, and 1.7 × 10{sup −14} erg s{sup −1} cm{sup −2}. We matched the X-ray source lists to available multi-wavelength catalogs, including updated matches to the previous release of the Stripe 82X survey; 88% of the sample is matched to a multi-wavelength counterpart. Due to the wide area of Stripe 82X and rich ancillary multi-wavelength data, including coadded SDSS photometry, mid-infrared WISE coverage, near-infrared coverage from UKIDSS and VISTA Hemisphere Survey, ultraviolet coverage from GALEX, radio coverage from FIRST, and far-infrared coverage from Herschel, as well as existing ∼30% optical spectroscopic completeness, we are beginning to uncover rare objects, such as obscured high-luminosity active galactic nuclei at high-redshift. The Stripe 82X point source catalog is a valuable data set for constraining how this population grows and evolves, as well as for studying how they interact with the galaxies in which they live.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

The Chandra COSMOS Legacy Survey: Overview and point source catalog

The COSMOS-Legacy survey is a 4.6 Ms Chandra program that has imaged 2.2 deg{sup 2} of the COSMOS field with an effective exposure of ≃160 ks over the central 1.5 deg{sup 2} and of ≃80 ks in the remaining area. The survey is the combination of 56 new observations obtained as an X-ray Visionary Project with the previous C-COSMOS survey. We describe the reduction and analysis of the new observations and the properties of 2273 point sources detected above a spurious probability of 2 × 10{sup −5}. We also present the updated properties of the C-COSMOS sources detected in the new data. The whole survey includes 4016 point sources (3814, 2920 and 2440 in the full, soft, and hard band). The limiting depths are 2.2 × 10{sup −16}, 1.5 × 10{sup −15}, and 8.9 × 10{sup −16} erg cm{sup −2} s{sup −1} in the 0.5–2, 2–10, and 0.5–10 keV bands, respectively. The observed fraction of obscured active galactic nuclei with a column density >10{sup 22} cm{sup −2} from the hardness ratio (HR) is ∼50{sub −16}{sup +17}%. Given the large sample we compute source number counts in the hard and soft bands, significantly reducing the uncertainties of 5%–10%. For the first time we compute number counts for obscured (HR > −0.2) and unobscured (HR < −0.2) sources and find significant differences between the two populations in the soft band. Due to the unprecedent large exposure, COSMOS-Legacy area is three times larger than surveys at similar depths and its depth is three times fainter than surveys covering similar areas. The area-flux region occupied by COSMOS-Legacy is likely to remain unsurpassed for years to come.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

THE FIRST COMBINED SEARCH FOR NEUTRINO POINT-SOURCES IN THE SOUTHERN HEMISPHERE WITH THE ANTARES AND ICECUBE NEUTRINO TELESCOPES

We present the results of searches for point-like sources of neutrinos based on the first combined analysis of data from both the ANTARES and IceCube neutrino telescopes. The combination of both detectors, which differ in size and location, forms a window in the southern sky where the sensitivity to point sources improves by up to a factor of 2 compared with individual analyses. Using data recorded by ANTARES from 2007 to 2012, and by IceCube from 2008 to 2011, we search for sources of neutrino emission both across the southern sky and from a preselected list of candidate objects. No significant excess over background has been found in these searches, and flux upper limits for the candidate sources are presented for E {sup −2.5} and E {sup −2} power-law spectra with different energy cut-offs.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

CHANDRA ACIS SURVEY OF X-RAY POINT SOURCES IN NEARBY GALAXIES. II. X-RAY LUMINOSITY FUNCTIONS AND ULTRALUMINOUS X-RAY SOURCES

Based on the recently completed Chandra /ACIS survey of X-ray point sources in nearby galaxies, we study the X-ray luminosity functions (XLFs) for X-ray point sources in different types of galaxies and the statistical properties of ultraluminous X-ray sources (ULXs). Uniform procedures are developed to compute the detection threshold, to estimate the foreground/background contamination, and to calculate the XLFs for individual galaxies and groups of galaxies, resulting in an XLF library of 343 galaxies of different types. With the large number of surveyed galaxies, we have studied the XLFs and ULX properties across different host galaxy types, and confirm with good statistics that the XLF slope flattens from lenticular ( α ∼ 1.50 ± 0.07) to elliptical (∼1.21 ± 0.02), to spirals (∼0.80 ± 0.02), to peculiars (∼0.55 ± 0.30), and to irregulars (∼0.26 ± 0.10). The XLF break dividing the neutron star and black hole binaries is also confirmed, albeit at quite different break luminosities for different types of galaxies. A radial dependency is found for ellipticals, with a flatter XLF slope for sources located between D {sub 25} and 2 D {sub 25}, suggesting the XLF slopes in the outer region of early-type galaxies are dominated by low-mass X-ray binaries in globular clusters. This study shows that the ULX rate in early-type galaxies is 0.24 ± 0.05 ULXs per surveyed galaxy, on a 5 σ confidence level. The XLF for ULXs in late-type galaxies extends smoothly until it drops abruptly around 4 × 10{sup 40} erg s{sup −1}, and this break may suggest a mild boundary between the stellar black hole population possibly including 30 M {sub ⊙} black holes with super-Eddington radiation and intermediate mass black holes.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2018

Experiment and simulation study on unidirectional carbon fiber composite component under dynamic 3 point bending loading

In current work, unidirectional (UD) carbon fiber composite hatsection component with two different layups are studied under dynamic 3 point bending loading. The experiments are performed at various impact velocities, and the effects of impactor velocity and layup on acceleration histories are compared. A macro model is established with LS-Dyna for more detailed study. The simulation results show that the delamination plays an important role during dynamic 3 point bending test. Based on the analysis with high speed camera, the sidewall of hatsection shows significant buckling rather than failure. Without considering the delamination, current material model cannot capture the post failure phenomenon correctly. The sidewall delamination is modeled by assumption of larger failure strain together with slim parameters, and the simulation results of different impact velocities and layups match the experimental results reasonable well.

Dynamic 3 point bending, UD CFRP composite, simula↗