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At least 577 records · Page 32

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DOE OSTI2024

Custom-form iron trifluoride Li-batteries using material extrusion and electrolyte exchanged ionogels

Custom-form factor batteries fabricated in non-conventional shapes can maximize the overall energy density of the systems they power, particularly when used in conjunction with energy dense materials (e.g., Li metal anodes and conversion cathodes). Additive manufacturing (AM), and specifically material extrusion (ME), have been shown as effective methods for producing custom-form cell components, particularly electrodes. However, the AM of several promising energy dense materials (conversion electrodes such as iron trifluoride) have yet to be demonstrated or optimized. Furthermore, the integration of multiple AM produced cell components, such as electrodes and separators, along with a custom package remains largely unexplored. In this work, iron trifluoride (FeF 3 ) and ionogel (IG) separators are conformally printed using ME onto non-planar surfaces to enable the fabrication of custom-form Li-FeF 3 batteries. Further, to demonstrate printing on non-planar surfaces, cathodes and separators were deposited onto cylindrical rods using a 5-axis ME printer. ME printed FeF 3 was shown to have performance commensurate with FeF 3 cast using conventional means, both in coin cell and cylindrical rod formats, with capacities exceeding 700 mAh/g on the first cycle and ranging between 600 and 400 mAh/g over the next 50 cycles. Additionally, a ME process for printing polyvinylidene fluoride-co-hexafluoropropylene (PVDF-HFP) based IGs directly onto FeF 3 is developed and enabled using an electrolyte exchange process. In coin cells, this process is shown to produce cells with similar capacity to cells built with Celgard separators out to 50 cycles, with the exception that cycling instabilities are observed during cycles 8–20. When using printed and exchanged IGs in a custom cylindrical cell package, 6 stable high-capacity cycles are achieved. Overall, this work demonstrates approaches for producing high-energy-density Li-FeF 3 cells in coin and cylindrical rod formats, which are translatable to customized, arbitrary geometries compatible with ME printing and electrolyte exchange.

25 ENERGY STORAGE↗

DOE OSTI2021

Integrating Machine Learning into a Methodology for Early Detection of Wellbore Failure [Slides]

Approximately 93% of US total energy supply is dependent on wellbores in some form. The industry will drill more wells in next ten years than in the last 100 years (King, 2014). Global well population is around 1.8 million of which approximately 35% has some signs of leakage (i.e. sustained casing pressure). Around 5% of offshore oil and gas wells “fail” early, more with age and most with maturity. 8.9% of “shale gas” wells in the Marcellus play have experienced failure (120 out of 1,346 wells drilled in 2012) (Ingraffea et al., 2014). Current methods for identifying wells that are at highest priority for increased monitoring and/or at highest risk for failure consists of “hand” analysis of multi-arm caliper (MAC) well logging data and geomechanical models. Machine learning (ML) methods are of interest to explore feasibility for increasing analysis efficiency and/or enhanced detection of precursors to failure (e.g. deformations). MAC datasets used to train ML algorithms and preliminary tests were run for “predicting” casing collar locations and performed above 90% in classification and identifying of casing collar locations.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Integrating Machine Learning into a Methodology for Early Detection of Wellbore Failure [Slides]

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

UNIFI 1-MW Multi-Vendor Grid-Forming Inverter Test Updates

This presentation gives an update on UNIFI 1MW multi-vendor GFM inverter testing. The 1MW demo enters the last stage of the test, which is the integration test. And the main objectives of the integration tests include: 1) explore the interoperability of dispatching a future grid with energy mix (GFM inverters, GFL inverters and synchronous machine). The presentation highlights one example test, ROCOF, and summarizes all the key learning.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Freestanding Ammonium Vanadate Composite Cathodes with Lattice Self-Regulation and Ion Exchange for Long-Lasting Ca-Ion Batteries

Calcium-ion batteries (CIBs) have emerged as a promising alternative for electrochemical energy storage. The lack of high-performance cathode materials severely limits the development of CIBs. Vanadium oxides are particularly attractive as cathode materials for CIBs, and preinsertion chemistry is often used to improve their calcium storage performance. However, the room temperature cycling lifespan of vanadium oxides in organic electrolytes still falls short of 1000 cycles. Here, based on preinsertion chemistry, the cycling life of vanadium oxides is further improved by integrated electrode and electrolyte engineering. Utilizing a tailored Ca electrolyte, the constructed freestanding (NH 4 ) 2 V 6 O 16 ·1.35H 2 O@graphene oxide@carbon nanotube (NHVO-H@GO@CNT) composite cathode achieves a 305 mAh g -1 high capacity and 10 000 cycles record-long life. Additionally, for the first time, a Ca-ion hybrid capacitor full cell is assembled and delivers a capacity of 62.8 mAh g -1 . The calcium storage mechanism of NHVO-H@GO@CNT based on a two-phase reaction and the exchange of NH 4 + and Ca 2+ during cycling are revealed. The lattice self-regulation of V—O layers is observed and the layered vanadium oxides with Ca 2+ pillars formed by ion exchange exhibit higher capacity. This work provides novel strategies to enhance the calcium storage performance of vanadium oxides via integrated structural design of electrodes and electrolyte modification.

25 ENERGY STORAGE↗

DOE OSTI2024

A Review of Ring Motors with Integrated Loads

Ring motors are electric machines that are typically characterized by having a hollow rotor / stator, a small difference between the inner and outer radii, and a large outer diameter relative to the axial length. The hollow portion of the ring motor allows integrating loads, such as an aerial or marine propeller, enabling power-dense systems. This paper reviews integrated ring motor designs from literature across different applications. Based on this review, first, design trends and performance parameters are identified and compared with conventional radial flux machines. Next, the bearing challenges posed by the unique form-factors of these machines are identified and approaches to realize bearings are presented. Finally, a research outlook is presented that identifies the benefits of applying multi-physics optimization, additive manufacturing, and bearingless machine technology to realize improved integrated ring motor designs.

Asgodom, Adonay↗

DOE OSTI2024

Transforming an Ionic Conductor into an Electronic Conductor via Crystallization: In Situ Evolution of Transference Numbers and Structure in (La,Sr)(Ga,Fe)O 3–x Perovskite Thin Films

Mixed-conducting perovskites are workhorse electrochemically active materials, but typical high-temperature processing compromises their catalytic activity and chemo-mechanical integrity. Low-temperature pulsed laser deposition of amorphous films plus mild thermal annealing is an emerging route to form homogeneous mixed conductors with exceptional catalytic activity, but little is known about the evolution of the oxide-ion transport and transference numbers during crystallization. Here the coupled evolution of ionic and electronic transport behavior and structure in room-temperature-grown amorphous (La,Sr)(Ga,Fe)O 3-x films as they crystallize is explored. In situ ac-impedance spectroscopy with and without blocking electrodes, simultaneous capturing-synchrotron-grazing-incidence X-ray diffraction, dc polarization, transmission electron microscopy, and molecular dynamics simulations to evaluate isothermal and non-isothermal crystallization effects and the role of grain boundaries on transference numbers is combined. Ionic conductivity increases by ≈2 orders of magnitude during crystallization, with even larger increases in electronic conductivity. Consequently, as crystallinity increases, LSGF transitions from a predominantly ionic conductor to a predominantly electronic conductor. The roles of evolving lattice structural order, microstructure, and defect chemistry are examined. Grain boundaries appear relatively nonblocking electronically but significantly blocking ionically. The results demonstrate that ionic transference numbers can be tailored over a wide range by tuning crystallinity and microstructure without having to change the cation composition.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Rational Design of Weakly‐Solvating Molecules for Salt‐In‐Pre‐Ionic‐Liquid Electrolytes for Li Metal Batteries

Lithium metal batteries (LMBs) promise step‐changes in energy densities but suffer from poor cycle life due to unstable electrolyte‐lithium interfaces. Conventional carbonate electrolytes exhibit excessive lithium‐ion solvation and low oxidative stability, leading to rapid capacity loss. Herein, we report a rationally designed weakly‐solvating cyclic sulfonamide, 1‐trifluoromethanesulfonyl)amide pyrrolidine (TFMSPyr), which integrates an electron‐withdrawing trifluoromethanesulfonyl functional group at pyrrolidinic‐N. TFMSPyr acts as a pre‐ionic‐liquid solvent that forms intrinsically localized, anion‐dominated solvation, coupling molecular architecture, solvation topology, and transport dynamics. As a result, LiFSI based salt‐in‐pre‐ionic‐liquid (SIPIL) electrolytes exhibit high lithium‐ion transference number, oxidative stability > 5 V versus Li/Li + and anion‐derived solid electrolyte interphases (SEI). Li||Cu cells with SIPIL deliver a first cycle Coulombic efficiency (CE) of ≈ 99% with average CE of 99.2% for 100 cycles, and lithium half‐cells with lithium iron phosphate (LFP) cathode exhibit 82% capacity retention after 400 cycles with CE of 99.98%. In anode‐free full cells, 95% of initial capacity is retained after 63 cycles with an average CE of 99.5%. These results demonstrate that molecular engineering of solvents offers a powerful pathway to stabilize lithium metal interfaces and enable practical Anodeless LMBs.

25 ENERGY STORAGE↗

DOE OSTI2022

Development and performance of a HemeLB GPU code for human-scale blood flow simulation

In recent years, it has become increasingly common for high performance computers (HPC) to possess some level of heterogeneous architecture - typically in the form of GPU accelerators. In some machines these are isolated within a dedicated partition, whilst in others they are integral to all compute nodes - often with multiple GPUs per node - and provide the majority of a machine's compute performance. In light of this trend, it is becoming essential that codes deployed on HPC are updated to execute on accelerator hardware. Here, in this paper, we introduce a GPU implementation of the 3D blood flow simulation code HemeLB that has been developed using CUDA C++. We demonstrate how taking advantage of NVIDIA GPU hardware can achieve significant performance improvements compared to the equivalent CPU only code on which it has been built whilst retaining the excellent strong scaling characteristics that have been repeatedly demonstrated by the CPU version. With HPC positioned on the brink of the exascale era, we use HemeLB as a motivation to provide a discussion on some of the challenges that many users will face when deploying their own applications on upcoming exascale machines.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Characterizing Sustained Solar-to-Hydrogen Electrocatalysis at Low Cell Potentials Enabled by Crude Glycerol Oxidation

Unassisted solar-driven water electrolysis as a sustainable source for H 2 is limited by the high overpotential necessary to drive the oxygen evolution reaction (OER). Crude glycerol is an extremely alkaline byproduct of biodiesel synthesis that can be valorized or refined to produce more desirable chemicals. Glycerol can also be directly oxidized on an anode, replacing water oxidation, to reduce the applied cell potential requirements of electrolytic H 2 production or CO 2 reduction. An advantage of oxidizing glycerol in its crude form is the opportunity to valorize it without initial refinement. We describe an approach to replace the OER half-reaction with the sacrificial crude glycerol electrooxidation on a layered Au–Pt–Bi electrocatalyst on a Ni substrate. Compared to compositions with fewer components, the AuPtBi–Ni electrocatalyst improved the duration of performance and reduced the overall cell potential for glycerol electrooxidation in the extreme alkaline solutions representative of crude glycerol. These enhancements facilitated extended, unassisted hydrogen evolution from crude glycerol electrolysis, even under the power of a single-junction silicon solar cell at less than 1 sun illumination. We characterized the oxidation products of crude glycerol electrolysis and the subsequent products formed spontaneously in the electrolyte in the highly alkaline solution. This analysis helps to both identify the stoichiometric limits of glycerol oxidation at the low cell potentials of interest here and to understand the chemical control imparted by electrocatalysis on the ultimate compounds formed in the crude solution. Furthermore, the results for the AuPtBi electrocatalyst show that incorporating crude glycerol oxidation into integrated electrochemical systems can simultaneously simplify their design and significantly improve solar-to-hydrogen rates.

08 HYDROGEN↗

DOE OSTI2021

A hybrid coupler for directing quantum light emission with high radiative Purcell enhancement to a dielectric metasurface lens

Quantum photonic technologies such as quantum sensing, metrology, and simulation could be transformatively enabled by the availability of integrated single photon sources with high radiative rates and photon collection efficiencies. We address these challenges for quantum emitters formed from color center defect sites such as those in hexagonal boron nitride, which are promising candidates as single photon sources due to their bright, stable, polarized, and room temperature emission. We report design of a nanophotonic coupler from color center quantum emitters to a dielectric metasurface lens. The coupler is comprised of a hybrid plasmonic–dielectric resonator that achieves a large radiative Purcell enhancement and partial control of far-field radiation. We report radiative Purcell factors up to 285 and photon collection efficiencies up to 89% for a lossless metasurface, applying a continuous hyperboloidal phase-front. Our hybrid plasmonic–dielectric coupler interfacing two nanophotonic elements is a compound optical element, analogous to those found in microscope objective lenses, which combine multiple optical functions into a single component for improved performance.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Design and construction of a quantum matter synthesizer

The quantum matter synthesizer (QMS) is a new quantum simulation platform in which individual particles in a lattice can be resolved and re-arranged into arbitrary patterns. The ability to spatially manipulate ultracold atoms and control their tunneling and interactions at the single-particle level allows full control of a many-body quantum system. We present the design and characterization of the QMS, which integrates into a single ultra-stable apparatus a two-dimensional optical lattice, a moving optical tweezer array formed by a digital micromirror device, and site-resolved atomic imaging. We demonstrate excellent mechanical stability between the lattice and tweezer array with relative fluctuations below 10 nm, diffraction-limited imaging at a resolution of 655 nm, and high-speed real-time control of the tweezer array at a 2.52 kHz refresh rate, which will be adopted to realize fast rearrangement of atoms. The QMS also features new technologies and schemes, such as nanotextured anti-reflective windows and all-optical long-distance transport of atoms.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

A domain decomposition preconditioning for an inverse volume scattering problem

In this work, we propose domain decomposition preconditioners for the solution of an integral equation formulation of the acoustic forward and inverse scattering problems. We study both forward and inverse volume problems and propose preconditioning techniques to accelerate the iterative solvers. For the forward scattering problem, we extend the domain decomposition based preconditioning techniques presented for partial differential equations in Cai and Sarkis (1999 SIAM J. Sci. Comput. 21 792–797), to integral equations. We combine this domain decomposition preconditioner with a low-rank correction, which is easy to construct, forming a new preconditioner. For the inverse scattering problem, we use the forward problem preconditioner as a building block for constructing a preconditioner for the Gauss–Newton Hessian. We present numerical results that demonstrate the performance of both preconditioning strategies.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Introducing the Bacterial and Viral Bioinformatics Resource Center (BV-BRC): a resource combining PATRIC, IRD and ViPR

The National Institute of Allergy and Infectious Diseases (NIAID) established the Bioinformatics Resource Center (BRC) program to assist researchers with analyzing the growing body of genome sequence and other omics-related data. In this report, we describe the merger of the PAThosystems Resource Integration Center (PATRIC), the Influenza Research Database (IRD) and the Virus Pathogen Database and Analysis Resource (ViPR) BRCs to form the Bacterial and Viral Bioinformatics Resource Center (BV-BRC) https://www.bv-brc.org/. The combined BV-BRC leverages the functionality of the bacterial and viral resources to provide a unified data model, enhanced web-based visualization and analysis tools, bioinformatics services, and a powerful suite of command line tools that benefit the bacterial and viral research communities.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Imaging APO-BMI with Micro X-ray Computed Tomography (CT)

APO-BMI is a high-strength, high-temperature, and low-density foam comprised of 1,2-bis(2-aminophenylthio) ethane (APO-Link, formerly Apocure-601) and 4,4’-bismaleimidodiphenylmethane (BMI) that is used structural applications within the aerospace and weapons manufacturing sectors. APO-link is the diamine reagent used to synthesize BMI, a thermosetting resin. This resin can remain in a molten, flowing state for an extended period of time before crosslinking, allowing addition of glass or carbon microballoons to form its final structure. A portion of the current project was to observe the thermal effects on the structural integrity of the foam associated with exposure to an ion beam. Features within the foam were imaged using micro X-ray computed tomography (CT). The resulting imaging provided evidence that microballoon structure remained mostly intact at the points of failure, indicating that the failure of the material was occurring in the binder material.

36 MATERIALS SCIENCE↗

DOE OSTI2023

A Digital System-On-Chip CO 2 Sensor (Final Report)

The overall goal of the project was to build a low-cost digital CO 2 sensor made of N5’s patented sensing architecture using a digital application specific integrated circuit (ASIC) to reduce the amount of energy usage in residential and commercial buildings. The proposed small form-factor CO 2 monitoring device contains a molecular sieve membrane filter capable of monitoring indoor air quality which indicates the content of CO 2 inside a residential or commercial building.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Integrated Tiger Series (ITS) Code Validation and Uncertainty Quantification for Electron Number Albedo in Various Materials

In the 1970’s and 1980’s, researchers at Sandia National Laboratories produced electron albedo data for a range of materials. Since that time, the electron albedo data has been used for a wide variety of purposes including the validation of Monte Carlo electron transport codes. This report was compiled to examine the electron albedo experiment results in the context of Integrated Tiger Series (ITS) validation. The report presents tables and figures that could provide insight into the underlying model form uncertainty present in the ITS code. Additionally, the report provides data on potential means to reduce these model form errors by highlighting potential refinements in the cross-section generation process.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Rapid Optimization of Total Variation with Applications in Imaging, Additive Manufacturing, and Qualification

Total Variation optimization penalizes the gradient of a control variable or state. While this work focuses on image processing in particular, it has also found applications in inverse problems and topology optimization. In image processing, the goal is to maintain faithfulness to the original image while denoising and/or deblurring. Additionally, bilevel optimization over the spatially varying regularization weights can illuminate interfaces such as damage regions and other anomalies. We will address two fundamental challenges with TV-optimization: (i) the typical slow convergence of existing TV-optimization methods, and (ii) the selection of spatially varying TV parameters to promote interface detection. Additionally, we will apply such techniques to image data collected in additive manufacturing. In said context, stochasticity in build events induces flaws in the manufactured piece, compromising the integrity of said part. There is a critical need for in-situ monitoring to spot anomalies once they form, and in this setting we apply our total variation and hyperparameter solvers. We will develop a customized algorithm based on for extreme-scale TV-optimization that achieves super-linear or quadratic-convergence, a critical property for real-time, image-by-image analysis. A worst-case outcome is a preprocessing step that enhances image quality in-situ, specifically for out-of-focus and noisy images.

36 MATERIALS SCIENCE↗