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At least 253 records · Page 14

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DOE OSTI2021

Modeling of Glycolate Destruction in the Recycle Collection Tank

The Savannah River Site’s DWPF is being upgraded with the introduction of the NG flowsheet. Glycolic acid has been shown to be a superior alternative to formic acid for sludge processing. The new flowsheet improves or maintains necessary parameters such as 1) reduction of mercury, 2) adjustment of feed rheology, 3) pH stability, and 4) adjustment of melter oxidation/reduction potential. Further, the use of glycolic acid virtually eliminates the potential for catalytic hydrogen generation in DWPF processing DWPF process condensates are collected and returned to the Savannah River Site (SRS) CSTF. The RCT collects off-gas condensate during chemical processing, vitrification, and other unit operations performed in DWPF and is the singular return vessel delivering recycle effluent back to CSTF. Each batch of recycle will have a small amount of glycolate from chemical processing and melter off-gas condensates. To avoid potential flammability issues due to thermolysis of glycolate in the CSTF, Savannah River National Laboratory (SRNL) provided to Savannah River Remediation (SRR) at their request a Task Technical and Quality Assurance Plan (TTQAP) to quantify and mitigate glycolate returns via DWPF’s recycle stream. The request included testing of a process to oxidize glycolate and other organic species that are responsible for hydrogen generation from thermolysis. Following that work SRR provided a Task Technical Request (TTR) that requested process modeling. In 2021 a TTQAP was issued to cover the modeling work. Modeling draws data from laboratory scale studies using chemical simulants and radioactive waste samples. Chemical kinetic modeling was performed to evaluate the feasibility of using sodium permanganate to destroy glycolate in the RCT. The results from the laboratory studies were summarized in a series of reports. Reference 9 is a report of lab scale processing of actual DWPF Slurry Mix Evaporate Condensate Tank (SMECT) and Offgas Condensate Tank (OGCT) samples in the SRNL Shielded Cells. Tests at caustic conditions demonstrated sodium permanganate was effective in converting glycolate to oxalate, and permanganate (Mn 7+ ) is reduced to manganate (Mn 6+ ) with no significant formation of carbon dioxide or carbonate. Equation (1) was found to best describe the observed reaction of glycolate with permanganate under nominal (60 to 145 mg/L in RCT) glycolate entrainment conditions.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

INL Site ARG-US Implementation – FY22 Activities and FY23 Plans

The Packaging Certification and Life Cycle Management program at Argonne National Laboratory (ANL) developed a suite of monitoring systems collectively referred to here as ARG-US. ARG-US provides necessary data for nuclear facility and system operation and maintenance, and has been previously demonstrated in hot cells, radioactive material (RAM) storage areas, and RAM shipment trucks. It has also been installed directly on RAM storage and shipment containers. ARG-US offers some unique advantages over other commercially available systems by using wireless data connections, battery power supplies, and customizable monitoring methods. Idaho National Laboratory (INL) has been tasked with investigating applications for ARG-US at INL site facilities, which are operated by several different contractors. The initial investigation scope centered on CPP-603 Irradiated Fuel Storage Facility in relation to the upcoming Department of Energy (DOE) Spent Nuclear Fuel (SNF) Packaging Demonstration. The investigation has been led by the Used Fuel Management Department in INL’s Nuclear Science and Technology (NS&T) directorate. This investigation is expected to recommend INL site processes or facilities in which to implement ARG-US systems. INL has engaged local site technical and oversight representatives, security, nuclear safeguards, and program management personnel to identify good candidates for ARG-US test implementations. INL has identified the following high-level goals for any INL site implementation of ARG-US: provide unique testing environments, prompt development of new monitoring methods/techniques for the ARG-US suite, and acquire useful monitoring for the user facility. As a result, INL suggests three program areas for further investigation: CPP-603 Fuel Handling Cave (FHC), legacy mixed waste storage systems at Idaho Nuclear Technology & Engineering Center (INTEC) known as the “Tank Farm,” and periodic and emergency environmental monitoring. This progress report relates activities undertaken in this investigation, describes the preliminary areas of interest for limited scope ARG-US testing or implementation, and relays expected actions for completing the task scope. This report offers an opportunity to the program sponsor, technical leads at ANL, and INL site representatives to give feedback on the initial assessment and make recommendations on the forthcoming activities.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Transport–Friendly Microstructure in SSC–MEA: Unveiling the SSC Ionomer–Based Membrane Electrode Assemblies for Enhanced Fuel Cell Performance

The significant role of the cathodic binder in modulating mass transport within the catalyst layer (CL) of fuel cells is essential for optimizing cell performance. This investigation focuses on enhancing the membrane electrode assembly (MEA) through the utilization of a short-side-chain perfluoro-sulfonic acid (SSC-PFSA) ionomer as the cathode binder, referred to as SSC-MEA. This study meticulously visualizes the distinctive interpenetrating networks of ionomers and catalysts, and explicitly clarifies the triple-phase interface, unveiling the transport-friendly microstructure and transport mechanisms inherent in SSC-MEA. The SSC-MEA exhibits advantageous microstructural features, including a better-connected ionomer network and well-organized hierarchical porous structure, culminating in superior mass transfer properties. Relative to the MEA bonded by long-side-chain perfluoro-sulfonic acid (LSC-PFSA) ionomer, noted as LSC-MEA, SSC-MEA exhibits a notable peak power density (1.23 W cm –2 ), efficient O 2 transport, and remarkable proton conductivity (65% improvement) at 65 °C and 70% relativity humidity (RH). These findings establish crucial insights into the intricate morphology-transport-performance relationship in the CL, thereby providing strategic guidance for developing highly efficient MEA.

25 ENERGY STORAGE↗

DOE OSTI2025

Cooper-pair density modulation state in an iron-based superconductor

Superconducting (SC) states that break space-group symmetries of the underlying crystal can exhibit nontrivial spatial modulation of the order parameter. Previously, such states were intimately associated with the breaking of translational symmetry, resulting in the density-wave orders, with wavelengths spanning several unit cells. However, a related basic concept has long been overlooked: when only intra-unit-cell symmetries of the space group are broken, the SC states can show a distinct type of nontrivial modulation preserving long-range lattice translation. Here, in this study, we refer to this new concept as the pair density modulation (PDM) and report the first observation of a PDM state in exfoliated thin flakes of the iron-based superconductor FeTe 0.55 Se 0.45 . Using scanning tunnelling microscopy (STM), we discover robust SC gap modulation with the wavelength corresponding to the lattice periodicity and the amplitude exceeding 30% of the gap average. Notably, we find that the observed modulation originates from the large difference in SC gaps on the two nominally equivalent iron sublattices. The experimental findings, backed up by model calculations, suggest that, in contrast to the density-wave orders, the PDM state is driven by the interplay of sublattice symmetry breaking and a peculiar nematic distortion specific to the thin flakes. Our results establish new frontiers for exploring the intertwined orders in strong-correlated electronic systems and open a new chapter for iron-based superconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Accelerated kinetic model for global macro stability studies of high-beta fusion reactors

The field reversed configuration (FRC), such as studied in the C-2W experiment at TAE Technologies, is an attractive candidate for realizing a nuclear fusion reactor. In an FRC, kinetic ion effects play the majority role in macroscopic stability, which allows global stability studies to make use of fluid-kinetic hybrid (also referred to as Ohm's law) models wherein ions are treated kinetically while electrons are treated as a fluid. The development and validation of such a hybrid particle-in-cell algorithm in the Exascale Computing Project code WarpX are reported here. Implementation of this model in the WarpX framework benefits from the numerical efficiency of WarpX as well as its scalability on large HPC systems and portability to different architectures. Performance benchmarks of the new algorithm for large, 3-dimensional, full device simulations from the Perlmutter supercomputer are presented. Results of a series of FRC simulations are discussed in which the impact of two-fluid effects on the tilt-mode growth rate was studied. It was observed that, in agreement with previous Hall-MHD studies, two-fluid effects have a stabilizing impact on the tilt mode.

Physics↗

DOE OSTI2022

Chapter 1: Halide Organic Photovoltaics for Energy: Hybrid Perovskites for Solar Cells

The following sections are included: Fundamentals of Photovoltaics, What Limits PV Device Efficiencies?, Traditional Photovoltaics, Perovskite Halide-Based Hybrid Semiconductors for Photovoltaics: Novel Materials in a League of Their Own, Solution Processability, Tunability, Perovskite Solar Cell Architectures, Pairing Perovskite Absorbers, Reduction/Oxidation and Electrochemical Reactivity Considerations for High-Performance Halide Perovskite Solar Cells, Metal Electrode Corrosion, Proton-Mediated Reduction of Ni3+ at NiOx Interfaces, Electrochemistry in Solid-State Perovskite Devices, Overview of Stability Considerations for High Performance Perovskite Solar Cells, Moisture-Induced Degradation, Oxygen-Mediated Degradation, Illumination-Dependent Degradation, Bias-Dependent Degradation, Stability Considerations for Charge Selective Contacts, Electrode-Induced Degradation Modes, Conclusion, and References.

absorbers↗

DOE OSTI2023

HPC-Enabled Optimization of High Temperature Heat Exchangers (CRADA Final Report)

This project was a collaborative effort between Lawrence Livermore National Security, LLC (LLNS) as manager and operator of Lawrence Livermore National Laboratory (LLNL) and Materials Sciences, LLC, to develop a technology for design and optimization of heat exchangers using powerful desktop and laptop computers. The project was originally designated as a 12-month project, and consisted of 3# major tasks and the following 8# major deliverables: 1) CFD models of 3D heat exchangers based on existing and new geometry. 2) Validation against experimental data provided by MSC and published in the literature. 3) CFD models of 3D unit cells based on TPMS. 4) Surrogate models capable of delivering the gradients of the homogenized properties with respect to the parametrization. 5) 3D design methodology using TO algorithms. 6) Conventional reference and topology optimized designs. 7) 3D optimized designs stored in a 3D printer build format. 8) Verification of the improved performance. All of the deliverables for this project were successfully completed with two no-cost time extensions.

36 MATERIALS SCIENCE↗

DOE OSTI2026

HPC-Enabled Optimization of High Temperature Heat Exchangers (CRADA Final Report)

13 HYDRO ENERGY↗

DOE OSTI2026

Africa Battery Energy Storage Systems (BESS) Capacity Building Li-Ion Battery Degradation and Performance [Slides]

This presentation is intended for power system engineers, operators, and planners who work on isolated power systems that have (or may soon have) high levels of power generation coming from wind turbines, solar farms, and battery energy storage, which are collectively referred to as inverter-based resources. It describes the basics of lithium-ion battery energy storage systems and lithium-ion battery degradation. Battery degradation at the cell-level is explained, and then the structure and degradation of battery energy storage systems is also explained. This is intended to help power system engineers, operators, and planners to understand and effectively utilize battery energy storage systems.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Thermodynamics, local structure, and transport of protons in triple-conducing oxide, BaCo 0.4 Fe 0.4 Zr 0.1 Y 0.1 O 3-δ (BCFZY4411)

Triple-conducting oxides (TCOs) are an emerging class of mixed ionic and electronically conducting materials that show great promise for oxygen reduction/oxygen evolution (ORR/OER) electrocatalysis—primarily in high-temperature ceramic electrochemical cells— but also in aqueous alkaline environments. Their high activity is attributed, at least in part, to their ability to incorporate and transport three mobile charge carriers: protons, oxygen vacancies, and electron-holes Despite their promise, fundamental studies of TCOs are challenging, as transport dynamics from three charge carriers cannot be fully disentangled via traditional electrical measurement techniques. Characterizing proton dynamics in TCOs is particularly difficult as protons are generally the minority carrier, and their conduction response is typically obscured by the oxygen vacancies and electron holes. Here, we demonstrate successful isolation of the proton behavior in an archetypal TCO, BaCo 0.4 Fe 0.4 Zr 0.1 Y 0.1 O 3-δ (BCFZY4411), using a combination of non-electrical techniques. We determine proton uptake and oxygen non-stoichiometry (δ) using thermogravimetric analysis (TGA). X-ray absorption near edge structure (XANES) and neutron diffraction (ND) are used to validate the oxidation state of Co and the δ values obtained through TGA. We apply 1H solid-state magic-angle-spinning (MAS) nuclear magnetic resonance (NMR) to provide insights into local structure, dynamics, and proton kinetics. Finally, the proton transport properties are further quantified using tracer isotope exchange with time-of-flight secondary ion mass spectrometry (ToF-SIMS). Despite the very low proton concentrations in BCFZY4411 (<0.2% under most conditions), our analysis suggests that the oxygen Manuscript File Click here to view linked References 2 reduction and evolution reactions are nevertheless limited by the oxygen ion kinetics (e.g., oxygen surface exchange) rather than the proton kinetics at the reduced operating temperatures (<500 °C) that are targeted for electrochemical cell applications. These findings provide a comprehensive understanding of proton behavior in BCFZY4411 and pave the way for advancing the fundamental study of TCOs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Iron-Imprinted Single-Atomic Site Catalyst-Based Nanoprobe for Detection of Hydrogen Peroxide in Living Cells

Fe-based single-atomic site catalysts (SASCs), with the natural metalloproteases-like active site structure, have attracted widespread attention in biocatalysis and biosensing. Precisely, controlling the isolated single-atom Fe-N-C active site structure is crucial to improve the SASCs’ performance. In this work, we use a facile ion-imprinting method (IIM) to synthesize isolated Fe-N-C single-atomic site catalysts (IIM-Fe-SASC). With this method, the ion-imprinting process can precisely control ion at the atomic level and form numerous well-defined single-atomic Fe-N-C sites. The IIM-Fe-SASC shows better peroxidase-like activities than that of non-imprinted references. Due to its excellent properties, IIM-Fe-SASC is an ideal nanoprobe used in the colorimetric biosensing of hydrogen peroxide (H 2 O 2 ). Using IIM-Fe-SASC as the nanoprobe, in situ detection of H 2 O 2 generated from MDA-MB-231 cells has been successfully demonstrated with satisfactory sensitivity and specificity. This work opens a novel and easy route in designing advanced SASC and provides a sensitive tool for intracellular H 2 O 2 detection.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Direct analysis of cotton swipes for uranium and plutonium isotopic determination by microextraction-ICP-MS

The determination of uranium and plutonium isotopic abundance on environmental samples collected by International Atomic Energy Agency (IAEA) inspectors is vital for the detection of undeclared nuclear activities and material under the international nuclear safeguards regime. Current analytical protocols require time-consuming sample preparation steps prior to subsequent measurement by inorganic mass spectrometry (MS). Recent efforts from this laboratory have focused on developing sample preparation methods for faster analysis, potentially allowing higher sample throughput[1]. Alternative methods including microextraction sampling in conjunction with inductively coupled plasma-mass spectrometry (ICP-MS) have been recently explored. This methodology, microextraction-ICP-MS, was developed such that uranium and plutonium could be extracted from the swipe surface and directed into the ICP-MS for an in-situ measurement, eliminating the need for swipe ashing and digestion. A commercial off-the-shelf microextraction system was customized with an automated movable XY stage that can be programmed to save sampling locations, allowing for automated rapid sampling of swipe surfaces. Additional efforts have focused on the utilization of collision cell technology to the microextraction ICP-MS method. This would eliminate the need for lengthy column chemistry procedures to purify separated uranium and plutonium fractions before analysis. Here, the extracted U/Pu analyte is measured by reacting the uranium ions with CO2 in the collision cell of an ICP-MS, shifting the uranium to UO+, which will not interfere with the plutonium isotopic determination. The developed method utilizing collision cell – ICP-MS technology has demonstrated the ability to measure plutonium isotope ratios in the presence of high uranium concentration on the transient signal from the microextraction system utilizing certified reference materials from JRC-Geel and the New Brunswick Laboratory Program Office.

Bradley, Veronica↗

DOE OSTI2021

(Phospho)Proteomic dataset of ischemia- and ultrasound- stimulated mouse cardiac endothelial cells in vitro

Cardiac endothelial cells respond to both ischemia and therapeutic ultrasound; the proteomic changes underlying these responses are unknown. This data article provides raw and processed data resulting from our global, unbiased phosphoproteomics investigation conducted on primary mouse cardiac endothelial cells exposed to ischemia (2-hour oxygen glucose deprivation) and ultrasound (250 kHz, 1.2 MPa) in vitro [1]. Proteins were extracted from cell lysates and enriched phosphopeptides were analyzed with a high mass accuracy liquid chromatrography (LC) - tandem mass spectrometry (MS/MS) proteomic platform, yielding multiple alterations in both total protein levels and phosphorylation events in response to ischemic injury and ultrasound. This dataset can be used as a reference for future studies on the cardiac endothelial response to ischemia and the mechanistic underpinnings of the cellular response to ultrasound, with the potential to yield clinically relevant therapeutic targets.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Building High-Energy Silicon-Containing Batteries Using Off-The-Shelf Materials

The technology of silicon anodes appears to be reaching maturity, with high-energy Si cells already in pilot-scale production. However, the performance of these systems can be difficult to replicate in academic settings, making it challenging to translate research findings into solutions that can be implemented by the battery industry. Part of this difficulty arises from the lack of access to engineered Si particles and anodes, as electrode formulations and the materials themselves have become valuable intellectual property for emerging companies. Here, we summarize the efforts by Argonne’s Cell Analysis, Modeling, and Prototyping (CAMP) Facility in developing Si-based prototypes made entirely from commercially available materials. We describe the many challenges we encountered when testing high-loading electrodes (>5 mAh cm −2 ) and discuss strategies to mitigate them. With the right electrode and electrolyte design, we show that our pouch cells containing ≥ 70 wt% SiO x can achieve 600–1,000 cycles at C/3 and meet projected energy targets of 700 Wh L −1 and 350 Wh kg −1 . These results provide a practical reference for research teams seeking to advance silicon-anode development using accessible materials.

25 ENERGY STORAGE↗

DOE OSTI2020

Electron and proton conductivity of Fe-N-C cathodes for PEM fuel cells: A model-based electrochemical impedance spectroscopy measurement

Impedance spectra of a PEM fuel cell with three Fe-N-C cathodes have been measured under the H 2 /N 2 testing regime. The spectra have been fitted using a recently developed physics-based impedance model, which takes into account finite proton ($σ_p$) and electron ($σ_e$) conductivity of the oxygen-free cathode catalyst layer. Fitting allowed to extract numerical data for $σ_p$, $σ_e$, the double layer capacitance, and the inductance of cables used for measuring impedance spectra. The values of σp and σe are close to what previously found for standard Pt/C electrodes, which is found for the first time using PGM-free catalysts. The method enables simultaneous measurement of reference proton and electron conductivity of PEMFC cathode.

25 ENERGY STORAGE↗

DOE OSTI2024

Crystal structure and synchrotron X-ray powder reference pattern for the porous pillared cyanonickelate, Ni(3-amino-4,4′-bipyridine)[Ni(CN) 4 ]

The structure of Ni(3-amino-4,4′-bipyridine)[Ni(CN) 4 ] (or known as Ni-BpyNH 2 ) in powder form was determined using synchrotron X-ray diffraction and refined using the Rietveld refinement technique (R = 8.8%). The orthorhombic (Cmca) cell parameters were determined to be a = 14.7218(3) Å, b = 22.6615(3) Å, c = 12.3833(3) Å, V = 4131.29(9) Å 3 , and Z = 8. Ni-BpyNH 2 forms a 3-D network, with a 2-D Ni(CN) 4 net connecting to each other via the BpyNH 2 ligands. Further, there are two independent Ni sites on the net. The 2-D nets are connected to each other via the bonding of the pyridine “N” atom to Ni2. The Ni2 site is of six-fold coordination to N with relatively long Ni2–N distances (average of 2.118 Å) as compared to the four-fold coordinated Ni1–C distances (average of 1.850 Å). The Ni(CN) 4 net is arranged in a wave-like fashion. The functional group, –NH 2 , is disordered and was found to be in the m-position relative to the N atom of the pyridine ring. Instead of having a unique position, N has ¼ site occupancy in each of the four m-positions. The powder reference diffraction pattern for Ni-BpyNH 2 was prepared and submitted to the Powder Diffraction File (PDF) at the International Centre of Diffraction Data (ICDD).

36 MATERIALS SCIENCE↗

DOE OSTI2025

Reactive Suspension Electrolytes for Lithium Metal Batteries

Lithium metal batteries (LMBs) suffer from dendrite growth and capacity loss, which compromise safety and cycle life. Here, we present a simple reactive suspension electrolyte (RSE) strategy. When metal oxide (MO x ) nanoparticles are dispersed in the liquid electrolyte, in situ formation of Li 2 O and Li–M phases occurs at the lithium metal anode. By studying two different types of RSEs, Type 1 RSEs (i.e., CuO RSE) without metal-Li alloying and Type 2 RSEs (i.e., ZnO RSE and In 2 O 3 RSE) with metal-Li alloying capability, we elucidate the roles of each reaction compound. Here, we find that Li 2 O can improve reversibility of Li metal anode by stabilizing the interphase while Li–M alloy phases guide uniform Li metal plating. Compared to the carbonate-type reference electrolyte, RSEs demonstrate reduced nucleation overpotential, lower interfacial impedance, and higher Coulombic efficiency, leading to an extended cycle life in Li|Li 1 Ni 0.8 Co 0.1 Mn 0.1 O 2 full cells.

Lee, Junyoung [Stanford Univ., CA (United States)]↗

DOE OSTI2020

Utah FORGE: Phase 3 Magnetotelluric (MT) Data

New high-quality tensor MT data at 122 sites, including the vertical magnetic field and utilizing ultra-remote referencing, have been acquired over the Utah FORGE project area. The results will be used to delineate the densities of faults and fractures in crystalline basement rocks, to define the heat sources, and to derive baseline 3D resistivity structure for later MT monitoring of temporal changes in resistivity structure following well stimulation in the EGS reservoir. There are three files here related to Utah FORGE magnetotelluric (MT) data acquisition and processing. The FORGE MT EDIs zip file contains the observed MT responses in industry-standard EDI format. For each site, there is an EDI response file that utilized a local independent reference for noise cancellation, and a file that utilized a distant reference cancelling noise associated with the DC transmission line of the Delta IPP passing down the west side of Milford Valley. These two site files could be merged as appropriate. The FORGE Model Cell Center file contains the model volume of the 3D Forge MT inversion for characterizing the resistivity structure in the project area. It was derived using finite element inversion methodology described in Wannamaker et al, in the attached FORGE Phase3 Geophysics paper, from the MT observation EDI files. It is ASCII format (.dat) and entries are defined at top of the file in a simple x-y-z-Rho listing in UTM coordinates. The element layers drape the topography so the Rho value layers are not purely horizontal slices. This greatly simplifies the listing.

15 GEOTHERMAL ENERGY↗