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At least 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Risk-based area of review estimation in overpressured reservoirs to support injection well storage facility permit requirements for CO 2 storage projects

This paper by the Energy & Environmental Research Center presents a workflow and modeling approach for delineating a risk-based area of review (AOR) to support a U.S. Environmental Protection Agency (EPA) Class VI permit for a carbon dioxide (CO 2 ) storage project. The approach combines semianalytical solutions for estimating formation fluid leakage through a hypothetical leaky wellbore with the results of numerical reservoir simulations to define the AOR. The modeling utilizes 1) semianalytical solutions from the peer-reviewed literature for formation fluid leakage through abandoned wellbores by Raven (1990) and Avci (1994), 2) a FORTRAN model compiled and described in Cihan et al. (2011, 2012) called ASLMA (Analytical Solution for Leakage in Multilayered Aquifers), and 3) a computational framework for estimating a risk-based AOR first proposed by Oldenburg et al. (2014, 2016). Therefore, the approach builds upon well-established research and underlying hydrogeological principles that have been upheld for nearly three decades. Moreover, the ASLMA model has been broadly applied to an array of storage projects. The work presented herein extends these earlier works using a custom wrapper written in the software environment, R (R Core Team, 2020), which was developed to perform multiple runs of the ASLMA model using given ranges for one or more input parameters. In addition, the current work simulates the pressure buildup within the storage reservoir in response to CO 2 injection using a compositional simulator to better accommodate the temporospatial evolution of pressure buildup within the storage reservoir that is more accurately modeled using a heterogeneous geologic model and a compositional simulator that accounts for the multiphase interactions. The workflow is demonstrated using a case study for a 180,000-metric-ton-per-year storage project located in the PCOR (Plains CO 2 Reduction) Partnership region. For the storage project evaluated here, under the scenario where the leaky wellbore is open to a saline aquifer (thief zone) between the overlying seal (cap rock) and the underground sources of drinking water (USDW), the risk-based AOR essentially collapses to the areal extent of the CO 2 plume in the storage reservoir because the pressure buildup in the storage reservoir beyond the CO 2 plume is insufficient to drive formation fluids up a hypothetical leaky wellbore into the USDW. However, even under the conservative assumption that the leaky wellbore is not open to a thief zone, beyond the areal extent of the CO 2 plume, the incremental leakage is less than 400 m 3 over 20 years, which represents ~0.0001% or less of the total volume of water contained within the USDW rock volume. As discussed in the text, the threshold criterion for defining the risk-based AOR is site-specific and should be informed by the results of the sensitivity analysis and available site characterization data. The approach outlined in this paper is designed to be protective of USDWs and, therefore, comply with the Safe Drinking Water Act requirements and provisions for the U.S. EPA Class VI Underground Injection Control (UIC) Program (Class VI Rule) and North Dakota Administrative Code Chapter 43-05-01.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Crystal Orientation Independent Strong TERS Response in Anisotropic ReS2 on Gold

Rhenium disulfide (ReS2) crystallizes in a distorted 1T' lattice with triclinic symmetry arising from Re–Re dimerization, which produces in-plane anisotropic properties and a dense set of Raman-active modes with mixed atomic displacements. Unlike far-field Raman spectroscopy, which shows strong polarization and orientation dependence, tip-enhanced Raman spectroscopy (TERS) probes out-of-plane Raman tensor components. Here we use 785 nm (1.58 eV) gap-mode TERS to investigate monolayer to four-layer thick ReS2 crystals.. TERS maps and averaged spectra reveal that all modes remain invariant under 90° rotation of the crystal, and the only thickness-dependent feature is the emergence of the multilayer breathing mode. These results demonstrate that TERS yields a crystal-orientation-independent Raman response in ReS2 and provides direct access to Raman tensor components that are not easily accessible in conventional far-field measurements.

Valencia Acuna, Pavel A.↗
DOE OSTI2023

Antireflective Multi‐Dielectric Metasurfaces Operating in the Visible

Abstract As increasingly more demanding photonics applications are brought on‐chip, more complex design solutions are employed to deliver enhanced performance: e.g., meta‐molecules, inverse‐designed freeform structures, and multilayer metasurfaces. Instead, this study introduces anti‐reflective metasurfaces fabricated in a single nanolithography step that follows deposition of multiple dielectrics onto a substrate. Anti‐reflective metasurfaces offer fundamentally better transmission efficiencies compared to conventional equivalents. Conventional and anti‐reflective metalenses, both fabricated in the Ta 2 O 5 /SiO 2 material platform for 461 nm operation, show an improvement in focusing efficiencies from ≈ 55% to ≈ 90% at low numerical apertures and from ≈ 35% to ≈ 65% at high numerical apertures. Simulations of ideal and imperfect metalenses indicate that anti‐reflective metasurfaces not only improve transmission at the design library level, but also reduce spurious diffraction and protect against higher‐order scattering.

Optics↗
DOE OSTI2021

Near surface defects: Cause of deficit between internal and external open-circuit voltage in solar cells

The presence of interface recombination in a complex multilayered thin-film solar structure causes a disparity between the internal open-circuit voltage (V OC,in ), measured by photoluminescence, and the external open-circuit voltage (V OC,ex ) i.e. an additional V OC deficit. Higher V OC,ex value aim require a comprehensive understanding of connection between V OC deficit and interface recombination. Here, a deep near-surface defect model at the absorber/buffer interface is developed for copper indium di-selenide solar cells grown under Cu excess conditions to explain the disparity between V OC ,in and V OC,ex . The model is based on experimental analysis of admittance spectroscopy and deep-level transient spectroscopy, which show the signature of deep acceptor defect. Further, temperature-dependent current-voltage measurements confirm the presence of near surface defects as the cause of interface recombination. The numerical simulations show strong decrease in the local V OC ,in near the absorber/buffer interface leading to a V OC deficit in the device. This loss mechanism leads to interface recombination without a reduced interface bandgap or Fermi level pinning. Further, these findings demonstrate that the V OC ,in measurements alone can be inconclusive and might conceal the information on interface recombination pathways, establishing the need for complementary techniques like temperature dependent current voltage measurements to identify the cause of interface recombination in the devices.

14 SOLAR ENERGY↗
DOE OSTI2020

Permanently Magnetized Insulating Thin-Film Devices by Reduction

A reduction-based manufacturing process for creating technologically important multilayer structures from lattice-matched ferromagnetic insulators and ferromagnetic conductors is reported. The process is demonstrated by growing a permanently magnetized double-layer structure, consisting of lattice-matched conducting (Ni,Co) and insulating (Ni 0.4 Co 0.6 ) 3 O 3 layers, through a single deposition cycle. The orientation of the metal cation network is preserved after reduction. Close-packing displacements of Ni and Co take place in such a manner that the in-plane hexagonal arrangement is preserved. This is critical for ensuring high-quality interfaces joining the layers. At room temperature the hysteresis loop is centered. At low temperature the oxide layer becomes ferrimagnetically ordered, accompanied by a shift of the hysteresis loop along the magnetic field axis. The shift is assigned to exchange bias phenomenon. Biaxial compressive strain is responsible for the required ferrimagnetic ordering. Finally, spin valves and closely related magnetoresistance random access memory and spin-transfer-torque magnetic random access memory devices are addressed as potential applications.

42 ENGINEERING↗
DOE OSTI2024

Optical Properties of Low‐Defect Large‐Area Hexagonal Boron Nitride for Quantum Applications

Intrinsic defects and their concentrations in hexagonal boron nitride (h-BN) play a key role in single-photon emission. In this study, the optical properties of large-area multilayer h-BN-on-sapphire grown by metal-organic chemical vapor deposition are explored. Based on the detailed spectroscopic characterization using both cathodoluminescence (CL) and photoluminescence (PL) measurements, the material is devoid of random single-point defects instead of a few clustered complex defects. The emission spectra of the measurements confirm a record-low-defect concentration of ≈10 4 cm −2 . Post-annealing, no significant changes are observed in the measured spectra and the defect concentrations remain unaltered. Through CL and PL spectroscopy, an optically active boron vacancy spin defect is identified and a novel complex defect combination arising from carbon impurities is revealed. This complex defect, previously unreported, signifies a unique aspect of the material. In these findings, the understanding of defect-induced optical properties in h-BN films is contributed, providing insights for potential applications in quantum information science.

42 ENGINEERING↗
DOE OSTI2020

Analysis of the Stable Interphase Responsible for the Excellent Electrochemical Performance of Graphite Electrodes in Sodium-Ion Batteries

Considerable efforts have been exerted to understand the formation and properties of the solid electrolyte interphase (SEI) in sodium ion batteries. However, the puzzling existence and role of SEI behind the huge volume changes of the graphite electrodes need to be answered. Herein, the reason of how ether-derived SEI maintains excellent reversibility despite the huge volume changes during cycling is unraveled. Theoretical simulations and Fourier-transform infrared spectroscopy demonstrate the formation mechanism of an SEI between the graphite anode and electrolyte. Furthermore, the high mechanical tolerance of the ether-derived SEI is confirmed in atomic force microscopy. A depth profile of X-ray photoelectron spectroscopy points to a multilayer structure of the ether-derived SEI. The outer layer comprises organics (sodium alkoxide), while the inorganics (Na 2 CO 3 , NaF) in interior region are mixed with some organics. Notably, the presence of organics ensures the adaptability of the SEI to the volume expansion of graphite during cycling, and the concentrated distribution of inorganics improves the Young's modulus (resistance to deformation). Therefore, the graphite anode exhibits high cycle stability (96.6% capacity retention ratio at 1 A g –1 over 860 cycles) and efficiency (≈99.5%).

25 ENERGY STORAGE↗
DOE OSTI2023

Photonics in Multimaterial Lateral Heterostructures Combining Group IV Chalcogenide van der Waals Semiconductors

Abstract Lateral heterostructures combining two multilayer group IV chalcogenide van der Waals semiconductors have attracted interest for optoelectronics, twistronics, and valleytronics, owing to their structural anisotropy, bulk‐like electronic properties, enhanced optical thickness, and vertical interfaces enabling in‐plane charge manipulation/separation, perpendicular to the trajectory of incident light. Group IV monochalcogenides support propagating photonic waveguide modes, but their interference gives rise to complex light emission patterns throughout the visible/near‐infrared range both in uniform flakes and single‐interface lateral heterostructures. Here, this work demonstrates the judicious integration of pure and alloyed monochalcogenide crystals into multimaterial heterostructures with unique photonic properties, notably the ability to select photonic modes with targeted discrete energies through geometric factors rather than band engineering. SnS‐GeS 1− x Se x ‐GeSe‐GeS 1− x Se x heterostructures with a GeS 1− x Se x active layer sandwiched laterally between GeSe and SnS, semiconductors with similar optical constants but smaller bandgaps, were designed and realized via sequential vapor transport synthesis. Raman spectroscopy, electron microscopy/diffraction, and energy‐dispersive X‐ray spectroscopy confirm a high crystal quality of the laterally stitched components with sharp interfaces. Nanometer‐scale cathodoluminescence spectroscopy provides evidence for a facile transfer of electron–hole pairs across the lateral interfaces and demonstrates the selection of photon emission at discrete energies in the laterally embedded active (GeS 1− x Se x ) part of the heterostructure.

2D layered crystals↗
DOE OSTI2024

Evidence of Directional Structural Superlubricity and Lévy Flights in a van der Waals Heterostructure

Abstract Structural superlubricity is a special frictionless contact in which two crystals are in incommensurate arrangement such that relative in‐plane translation is associated with vanishing energy barrier crossing. So far, it has been realized in multilayer graphene and other van der Waals (2D crystals with hexagonal or triangular crystalline symmetries, leading to isotropic frictionless contacts. Directional structural superlubricity, to date unrealized in 2D systems, is possible when the reciprocal lattices of the two crystals coincide in one direction only. Here, directional structural superlubricity a α‐bismuthene/graphite van der Waals system is evidenced, manifested by spontaneous hopping of the islands over hundreds of nanometers at room temperature, resolved by low‐energy electron microscopy and supported by registry simulations. Statistical analysis of individual and collective α‐bismuthene islands populations reveal a heavy‐tailed distribution of the hopping lengths and sticking times indicative of Lévy flight dynamics, largely unobserved in condensed‐matter systems.

Le Ster, Maxime↗
DOE OSTI2026

Decoding α-MoC 1− x Nanoparticle Formation in Continuous Flow via Machine Learning

Molybdenum carbide nanoparticles (α-MoC 1−x NPs) are promising catalysts that offer noble-metal-like performance at lower cost. We report a mild continuous-flow synthesis of α-MoC 1−x NPs from Mo(CO) 6 , coupled with in-line spectroscopic monitoring and machine learning (ML)-based analysis to quantify precursor conversion and product formation in real time. A multilayer perceptron ML model was found to accurately deconvolute complex, nonlinear spectral patterns, enabling identification of a two-step reaction pathway, involving precursor conversion to an amorphous intermediate followed by intraparticle crystallization to α-MoC 1−x NPs, with the first step being rate limiting. Ex situ small angle X-ray scattering (SAXS) and X-ray diffraction (XRD) validation confirm the predicted concentration profiles and crystallization behavior. This integrated approach showcases how ML can empower insights into NP nucleation and growth, paving the way for self-driving, flow-based platforms for NP synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Electrochemical Intercalation and Exfoliation of CrSBr into Ferromagnetic Fibers and Nanoribbons

Abstract Recent studies dedicated to layered van der Waals crystals have attracted significant attention to magnetic atomically thin crystals offering unprecedented opportunities for applications in innovative magnetoelectric, magneto‐optic, and spintronic devices. The active search for original platforms for the low‐dimensional magnetism study has emphasized the entirely new magnetic properties of two dimensional (2D) semiconductor CrSBr. Herein, for the first time, the electrochemical exfoliation of bulk CrSBr in a non‐aqueous environment is demonstrated. Notably, crystal cleavage governed by the structural anisotropy occurred along two directions forming atomically thin and few‐layered nanoribbons. The exfoliated material possesses an orthorhombic crystalline structure and strong optical anisotropy, showing the polarization dependencies of Raman signals. The antiferromagnetism exhibited by multilayered CrSBr gives precedence to ferromagnetic ordering in the revealed CrSBr nanostructures. Furthermore, the potential application of CrSBr nanoribbons is pioneered for electrochemical photodetector fabrication and demonstrates its responsivity up to 30 µA cm −2 in the visible spectrum. Moreover, the CrSBr‐based anode for lithium‐ion batteries exhibited high performance and self‐improving abilities. This anticipates that the results will pave the way toward the future study of CrSBr and practical applications in magneto‐ and optoelectronics.

Chemistry↗
DOE OSTI2024

Physical signatures of fermion-coupled axion dark matter

In the presence of axion dark matter, fermion spins experience an “axion wind” torque and an “axioelectric” force. We investigate new experimental probes of these effects and find that magnetized analogs of multilayer dielectric haloscopes can explore orders of magnitude of new parameter space for the axion-electron coupling. We also revisit the calculation of axion absorption into in-medium excitations, showing that axioelectric absorption is screened in spin-polarized targets, and axion wind absorption can be characterized in terms of a magnetic energy loss function. Finally, our detailed theoretical treatment allows us to critically examine recent claims in the literature. We find that axioelectric corrections to electronic energy levels are smaller than previously estimated and that the purported electron electric dipole moment due to a constant axion field is entirely spurious.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Search for pair production of vector-like quarks in leptonic final states in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

A search is presented for vector-like T and B quark-antiquark pairs produced in proton-proton collisions at a center-of-mass energy of 13 TeV. Data were collected by the CMS experiment at the CERN LHC in 2016–2018, with an integrated luminosity of 138 fb$^{−1}$. Events are separated into single-lepton, same-sign charge dilepton, and multi-lepton channels. In the analysis of the single-lepton channel a multilayer neural network and jet identification techniques are employed to select signal events, while the same-sign dilepton and multilepton channels rely on the high-energy signature of the signal to distinguish it from standard model backgrounds. The data are consistent with standard model background predictions, and the production of vector-like quark pairs is excluded at 95% confidence level for T quark masses up to 1.54 TeV and B quark masses up to 1.56 TeV, depending on the branching fractions assumed, with maximal sensitivity to decay modes that include multiple top quarks. The limits obtained in this search are the strongest limits to date for $ \textrm{T}\overline{\textrm{T}} $ production, excluding masses below 1.48 TeV for all decays to third generation quarks, and are the strongest limits to date for $ \textrm{B}\overline{\textrm{B}} $ production with B quark decays to tW.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

A priori analysis on deep learning of subgrid-scale parameterizations for Kraichnan turbulence

In the present study, we investigate different data-driven parameterizations for large eddy simulation of two-dimensional turbulence in the a priori settings. These models utilize resolved flow field variables on the coarser grid to estimate the subgrid-scale stresses. We use data-driven closure models based on localized learning that employs a multilayer feedforward artificial neural network with point-to-point mapping and neighboring stencil data mapping, and convolutional neural network fed by data snapshots of the whole domain. The performance of these data-driven closure models is measured through a probability density function and is compared with the dynamic Smagorinksy model (DSM). The quantitative performance is evaluated using the cross-correlation coefficient between the true and predicted stresses. We analyze different frameworks in terms of the amount of training data, selection of input and output features, their characteristics in modeling with accuracy, and training and deployment computational time. We also demonstrate computational gain that can be achieved using the intelligent eddy viscosity model that learns eddy viscosity computed by the DSM instead of subgrid-scale stresses. Here, we detail the hyperparameters optimization of these models using the grid search algorithm.

42 ENGINEERING↗
DOE OSTI2026

Process-driven roadmap for depositing super duplex stainless steel via wire Arc additive manufacturing

Here, this study systematically investigates the effects of shielding gas, bead spacing, weld mode, and travel speed on the phase balance, porosity, and hardness of wire arc additively manufactured (WAAM) super duplex stainless steel (ER2594). Robotic WAAM was employed to fabricate multilayer walls under systematically varied process conditions, followed by phase transformation simulations, X-ray computed tomography (XCT), electron backscatter diffraction (EBSD), and microhardness evaluation. Thermodynamic simulations predicted rapid cooling of AM process can suppress the potential formation of deleterious precipitates which was later validated via cross-sectional microstructure analyses of printed samples. XCT revealed porosity levels below 0.2% for all deposits, with reduced travel speed significantly lowering defect volume. Microstructural analyses revealed the evolution of various austenite precipitates, including grain boundary austenite (GBA), Widmanstätten austenite (WA), and intergranular austenite (IGA), sequentially upon cooling of the ferrite phase. Among all process parameters, weld transfer mode exhibited the strongest influence on phase balance; pulsed mode promoted higher ferrite retention (~ 36%) compared to RapidX mode. No consistent relationship between stabilized phase fraction and captured microhardness was observed. This work provides critical insights for optimizing WAAM parameters to control phase balance and mechanical performance, which is essential for producing high-integrity super duplex stainless-steel components for nuclear and marine applications.

Grain orientation↗
DOE OSTI2022

Long-term missing value imputation for time series data using deep neural networks

We present an approach that uses a deep learning model, in particular, a MultiLayer Perceptron, for estimating the missing values of a variable in multivariate time series data. We focus on filling a long continuous gap (e.g., multiple months of missing daily observations) rather than on individual randomly missing observations. Our proposed gap filling algorithm uses an automated method for determining the optimal MLP model architecture, thus allowing for optimal prediction performance for the given time series. We tested our approach by filling gaps of various lengths (three months to three years) in three environmental datasets with different time series characteristics, namely daily groundwater levels, daily soil moisture, and hourly Net Ecosystem Exchange. We compared the accuracy of the gap-filled values obtained with our approach to the widely used R-based time series gap filling methods ImputeTS and mtsdi. The results indicate that using an MLP for filling a large gap leads to better results, especially when the data behave nonlinearly. Thus, our approach enables the use of datasets that have a large gap in one variable, which is common in many long-term environmental monitoring observations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

In-process monitoring and prediction of droplet quality in droplet-on-demand liquid metal jetting additive manufacturing using machine learning

Abstract In droplet-on-demand liquid metal jetting (DoD-LMJ) additive manufacturing, complex physical interactions govern the droplet characteristics, such as size, velocity, and shape. These droplet characteristics, in turn, determine the functional quality of the printed parts. Hence, to ensure repeatable and reliable part quality it is necessary to monitor and control the droplet characteristics. Existing approaches for in-situ monitoring of droplet behavior in DoD-LMJ rely on high-speed imaging sensors. The resulting high volume of droplet images acquired is computationally demanding to analyze and hinders real-time control of the process. To overcome this challenge, the objective of this work is to use time series data acquired from an in-process millimeter-wave sensor for predicting the size, velocity, and shape characteristics of droplets in DoD-LMJ process. As opposed to high-speed imaging, this sensor produces data-efficient time series signatures that allows rapid, real-time process monitoring. We devise machine learning models that use the millimeter-wave sensor data to predict the droplet characteristics. Specifically, we developed multilayer perceptron-based non-linear autoregressive models to predict the size and velocity of droplets. Likewise, a supervised machine learning model was trained to classify the droplet shape using the frequency spectrum information contained in the millimeter-wave sensor signatures. High-speed imaging data served as ground truth for model training and validation. These models captured the droplet characteristics with a statistical fidelity exceeding 90%, and vastly outperformed conventional statistical modeling approaches. Thus, this work achieves a practically viable sensing approach for real-time quality monitoring of the DoD-LMJ process, in lieu of the existing data-intensive image-based techniques.

Gaikwad, Aniruddha (ORCID:0000000285642621)↗
DOE OSTI2023

BICEP Array: 150 GHz Detector Module Development

The Background Imaging of Cosmic Extragalactic Polarization (BICEP)/Keck (BK) collaboration is currently leading the quest for the highest-sensitivity measurements of the polarized cosmic microwave background (CMB) anisotropies on a degree scale with a series of cryogenic telescopes, of which BICEP Array (BA) is the latest Stage-3 upgrade with a total of ~ 32,000 detectors. The instrument comprises 4 receivers spanning 30–270 GHz, with the low-frequency 30/40 GHz deployed to the South Pole Station in late 2019. The full complement of receivers is forecast to set the most stringent constraints on the tensor-to-scalar ratio r. Building on these advances, the overarching small-aperture telescope concept is already being used as the reference for further Stage-4 experiment design. This paper describes the development of the BICEP Array 150 GHz detector module and its fabrication requirements, with highlights on the high-density time division multiplexing (TDM) design of the cryogenic circuit boards. The low-impedance wiring required between the detectors and the frst stage of superconducting quantum interference device amplifers is crucial to maintaining a stable bias current on the detectors. Here, a novel multilayer FR4 Printed Circuit Board with superconducting traces, capable of reading out up to 648 detectors, is detailed along with its validation tests. An ultra-high-density TDM detector module concept we developed for a CMB-S4-like experiment that allows up to 1920 detectors to be read out is also presented. TDM has been chosen as the detector readout technology for the Cosmic Microwave Background Stage-4 (CMB-S4) experiment based on its proven low-noise performance, predictable costs, and overall maturity of the architecture. The heritage for TDM is rooted in mm- and sub-mm-wave experiments dating back 20 years and has since evolved to support a multiplexing factor of 64x in Stage-3 experiments.

79 ASTRONOMY AND ASTROPHYSICS↗