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DOE OSTI2024

Regulation of Solar Wind Electron Temperature Anisotropy by Collisions and Instabilities

Abstract Typical solar wind electrons are modeled as being composed of a dense but less energetic thermal “core” population plus a tenuous but energetic “halo” population with varying degrees of temperature anisotropies for both species. In this paper, we seek a fundamental explanation of how these solar wind core and halo electron temperature anisotropies are regulated by combined effects of collisions and instability excitations. The observed solar wind core/halo electron data in ( β ∥ , T ⊥ / T ∥ ) phase space show that their respective occurrence distributions are confined within an area enclosed by outer boundaries. Here, T ⊥ / T ∥ is the ratio of perpendicular and parallel temperatures and β ∥ is the ratio of parallel thermal energy to background magnetic field energy. While it is known that the boundary on the high- β ∥ side is constrained by the temperature anisotropy-driven plasma instability threshold conditions, the low- β ∥ boundary remains largely unexplained. The present paper provides a baseline explanation for the low- β ∥ boundary based upon the collisional relaxation process. By combining the instability and collisional dynamics it is shown that the observed distribution of the solar wind electrons in the ( β ∥ , T ⊥ / T ∥ ) phase space is adequately explained, both for the “core” and “halo” components.

Yoon, Peter H. (ORCID:0000000181343790)↗

DOE OSTI2020

Effect of the chlorine substitution position of the end-group on intermolecular interactions and photovoltaic performance of small molecule acceptors

The structure–property relationships of small molecular acceptors (SMAs) are a key issue in the molecular design of new-generation acceptor materials for further improving the device efficiencies of polymer solar cells (PSCs). Herein, three couples of SMA isomers were synthesized, based on three central fused ring units and two 1,1-dicyanomethylene-3-indanone (IC) isomer electron-withdrawing terminal units with chlorine substitutions in different positions of its benzene ring: Cl-1 with chlorine on the same side as a C=O group of IC and Cl-2 with chlorine on the same side as the CN groups of IC. Through systematical investigation, we found that the chlorine substitution position of the terminal groups has a regular and significant influence on the molecular packing and photovoltaic performance of the SMAs. The molecular packing behavior of the SMAs is closely related to and determined by the configuration of their terminal groups, no matter which central fused ring of the SMAs is used. In particular, the Cl-1-based SMAs possess a stronger crystallinity with long range ordering packing in their molecular plane direction, while the more abundant and stereoscopic π–π intermolecular interaction in the Cl-2-based SMAs promotes the molecules to form three-dimensional charge transporting channels and leads to their red-shifted absorption and higher electron mobilities. Therefore, the Cl-2-based PSCs exhibit a higher power conversion efficiency (PCE) compared to that of the Cl-1-based devices, and the best PCE of a Cl-2 SMA-based PSC reached 16.42%. These results highlight the importance of the investigation of intermolecular interactions, packing and the arrangement of the SMAs in the solid-state, which may provide direct insights for exploring the relationship between the molecular structure and property of the photovoltaic materials. Moreover, we envision that if fragments such as end groups or side chains with more diverse molecular interactions are added into the design and the subsequent synthesis of the SMAs, this may be beneficial to promoting molecular π–π accumulation and further improving the molecular order, forming suitable molecular packing and morphology in the resulting blend films, and finally affecting the efficiency of the PSCs.

14 SOLAR ENERGY↗

DOE OSTI2025

Effect of tert -Butyl Substitution on the Interactions of Cobalt Phthalocyanine with a Carbon Monoxide-Functionalized Tip

Supported cobalt phthalocyanines (CoPc) are promising catalysts for CO 2 reduction, a critical process for mitigating greenhouse gas emissions. Enhancing the catalytic performance of CoPc involves modifying the interaction between the cobalt center and intermediate species. This study focuses on the effects of tert-butyl substitution on CoPc using (tert-butyl) 4 CoPc, where the substitution can both directly alter the molecule’s intramolecular electronic structure and indirectly alter it by the bulky group weakening the interaction with the support. Toward this end, we investigated the structural and chemical properties of (tert-butyl) 4 CoPc on a Ag(111) surface at the single-molecule level using three-dimensional atomic force microscopy (AFM) with a CO-terminated tip and discussed them in comparison with data for unmodified CoPc and amino-substituted CoPc. Notably, distance-dependent force measurements revealed anomalies in the tert-butyl groups’ force curves, attributed to their rotational flexibility. The tert-butyl (t-butyl) groups were also observed to increase the attraction of the central Co atom to CO, but this effect was attributed largely to enhanced interactions of the back of the tip with the peripheral t-butyl groups. In conclusion, while this longer-range interaction would not be expected to impact the interaction of small molecules with the catalytic center, the results reveal the ability of AFM to characterize longer range environmental interactions that can enhance adsorption and subsequent reactions of larger molecules, as well as the role side chains that offer configurational adaptability may play in these interactions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Nonintrusive thermal-wave sensor for operando quantification of degradation in commercial batteries

Abstract Monitoring real-world battery degradation is crucial for the widespread application of batteries in different scenarios. However, acquiring quantitative degradation information in operating commercial cells is challenging due to the complex, embedded, and/or qualitative nature of most existing sensing techniques. This process is essentially limited by the type of signals used for detection. Here, we report the use of effective battery thermal conductivity ( k eff ) as a quantitative indicator of battery degradation by leveraging the strong dependence of k eff on battery-structure changes. A measurement scheme based on attachable thermal-wave sensors is developed for non-embedded detection and quantitative assessment. A proof-of-concept study of battery degradation during fast charging demonstrates that the amount of lithium plating and electrolyte consumption associated with the side reactions on the graphite anode and deposited lithium can be quantitatively distinguished using our method. Therefore, this work opens the door to the quantitative evaluation of battery degradation using simple non-embedded thermal-wave sensors.

25 ENERGY STORAGE↗

DOE OSTI2026

Design of a double-sided laser heating compatible piezoelectrically driven dynamic diamond anvil cell

Piezoelectrically driven dynamic diamond anvil cells are generally limited to use at room temperature due to spatial conflicts with the optical components necessary for double-sided laser heating. Here, this work describes the design of a double-sided laser-heating-compatible, piezoelectrically driven dynamic diamond anvil cell (LH-dDAC) that expands the range of experimentally accessible compression rate/temperature space. By developing a spatially in-parallel design, in which the diamond anvils and the piezo actuators lie alongside each other, the total length of the apparatus is reduced to 66.5 mm. The new LH-dDAC is capable of probing both overpressure and compression-rate effects on the kinetics of phase transitions. We illustrate the capability of the new LH-dDAC using the following cases: (1) a simultaneous pressure and temperature jump from 19.5 GPa and room temperature to 40 GPa and ≈1550 K and (2) a controlled compression ramp at ≈1850 K and ≈100 GPa/s. By pairing rapid compression with laser heating, the new LH-dDAC opens the door to studies of diffusionally controlled transformations at high pressures and temperatures.

Copley, J. A. [Princeton Univ., NJ (United States)↗

DOE OSTI2024

Autonomous Grid Support Functionality in Variable-Speed Drive-Based End-Use Loads

High penetration of inverter-based resources into power systems causes lower inertia, and it becomes more challenging to maintain grid stability during contingency events. While conventional demand response and shedding at the load side suffer from slow response, impact by unavailability, and issues from communication, variable-speed drives (VSDs) are becoming strong candidates for fast frequency response (FFR) thanks to their fast response and reduced user impact from variable power adjustment capability. In this letter, we propose an autonomous frequency support control method for a residential refrigerator with a VSD, a promising target small end-use load for FFR. We analyze the effect of the proposed controller on grid stability, and we verify the performance through laboratory experiments with a commercially available refrigerator.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Characterizing Heat Transfer in sCO 2 Cycle Coolers Utilizing the Wilson Plot Technique

Effective design of coolers can decrease the capital expense of supercritical carbon dioxide (sCO 2 ) power plants. Improved datasets reporting heat transfer from the CO 2 in the cycle cooler allow design engineers to calculate the required length of heat exchanger streams more accurately, thus reducing cooler material and heat exchanger cost. This study considered a shell-and-tube heat exchanger with non-condensing CO 2 on the tube side and water flow on the shell side. The average Nusselt number on the tube side was measured employing the Wilson plot technique for a flow at a Reynolds number, Re, equal to 1×10 5 and for a heat flux to mass flux ratio, Q"/G, ranging from 50 to 350 J/kg. The results indicate that the Nusselt number, Nu, increases as the CO 2 pressure decreases towards the critical point. The results also indicate that Nu increases to maximum at Q"/G = 215 J/kg and then decreases with further increases in Q"/G. The difference in Nu measured between the horizontal and vertical heat exchanger with downward flowing CO 2 is less than the experimental error.

20 FOSSIL-FUELED POWER PLANTS↗

DOE OSTI2024

Field Validation of Electrochemical Water Filtration System on an Open Loop Cooling Tower at Nissan Manufacturing Plant in Canton, Mississippi

The U.S. Department of Energy Industrial Efficiency and Decarbonization Office’s Industrial Technology Validation (ITV) program aims to identify and demonstrate the performance of new, emerging, and underutilized technologies in the industrial sector to help inform decisions towards accelerating commercialization and deployment. This ITV demonstration investigated the performance of an early-commercial electrochemical water treatment technology on a cooling tower at an automotive plant. Cooling towers are vital equipment for dissipating heat from industrial processes, but they face challenges related to scaling, corrosion, and the growth of biological contaminants. Effective cooling tower water treatment is therefore essential in reducing these contaminants and other total suspended solids (TSS) and total dissolved solids (TDS). Various treatment systems, such as sand-based filters, centrifugal separators, and disc filters are available, each having its advantages and drawbacks. ElectroCell Systems, a filtration technology provider, offers an electrochemistry-based water treatment system that is skid-mounted and can be configured as a side-stream filtration system.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

High-field side scrape-off layer density profile measurements and implications for high-field side LHCD coupling in DIII-D

The high-field side (HFS) scrape-off layer (SOL) is an often under-diagnosed region of tokamak plasmas. Situated in a region with favorable curvature, the HFS SOL has minimal turbulence-induced radial transport compared to the low-field side. Using profile reflectometry, the HFS SOL density profile is measured with high temporal resolution for a wide range of DIII-D plasma discharges for the first time. The magnetic configuration, particularly the location of the secondary separatrix (SS) largely determines the HFS SOL density profile. Additionally, density perturbations induced by edge-localized modes (ELMs) are observed in the HFS SOL, and the impact of ELMs on the SOL density profile is characterized for a range of magnetic configurations. It is found that ELM-induced HFS SOL perturbations are generally localized to within the SS and ELM-induced changes to the HFS wall density are minimized in near double-null configurations. The characterization of the HFS SOL density profile on DIII-D is crucial for the effective coupling of the planned HFS lower hybrid current drive (LHCD) launcher. Experimental HFS SOL measurements are used as input to full-wave simulations of LHCD coupling. Furthermore, this work simulates the effect of the magnetic configuration on LHCD coupling. It also simulates LHCD coupling in ELMs and high q min discharges. During such discharges, the LHCD coupling is predicted to be resilient to ELM-induced SOL density perturbations.

high-field side↗

DOE OSTI2021

Understanding interfacial chemistry of positive bias high-voltage degradation in photovoltaic modules

Photovoltaic module degradation from a high system voltage is a prevalent degradation mode in the field, where the enabling degradation mechanisms are inherently dependent on the voltage bias polarity of the installed system. In this study, the effects of positive bias on module performance are confirmed and the underlying chemical degradation processes are more thoroughly investigated to reveal different degradation pathways from those previously reported in negative bias studies. When cells are under +1000 V stress, crystalline silicon mini-modules with poly(ethylene-co-vinyl acetate) (EVA) encapsulant demonstrated a significant photocurrent loss due to EVA discoloration and delamination from increased chemical reactivity at the front-side EVA/cell metallization interface. Brown discoloration of the EVA encapsulant near the cell gridlines is linked to an electrochemical reaction at the Ag gridlines under hot and humid conditions (85 °C, 85% relative humidity). Chemical compositional analysis using X-ray photoelectron spectroscopy (XPS) confirmed that the discoloration is attributed to the formation of silver sulfide (Ag 2 S) and/or silver oxide (Ag 2 O) species at the EVA/Ag gridline interface. The subsequent migration of Ag ions from the cell gridlines into the bulk of the EVA was evident from XPS depth profiling and optical microscopy. However, the Ag signal was not detected at the EVA/glass interface, inferring limited ionic transport through the nominally 0.45 mm thick encapsulant. For the samples studied herein, the sulfur is believed by the process of elimination to come from the ambient air, diffusing into the module through the permeable polymer backsheet.

14 SOLAR ENERGY↗

DOE OSTI2024

Development of APCVD BSG and POCl 3 Codiffusion Process for Double-Side TOPCon Solar Cell Precursor Fabrication

This paper presents a commercially viable process for fabricating a high-quality double-side tunnel oxide passivating contact (DS-TOPCon) cell precursor using APCVD-deposited boron silicate glass and ex-situ POCl 3 diffusion in a single high-temperature step, eliminating the need for additional masking and diffusion processes. A two-tier temperature profile was developed, involving a pre-annealing at above 900°C in nitrogen (N2) ambient followed by POCl 3 diffusion at 840°C. We investigated the effect of varying pre-annealing temperatures, ranging from 875°C to 950°C, on the passivation quality and metal-Si contact properties of both n-TOPCon and p-TOPCon layers. The resultant DS-TOPCon cell precursor after silicon nitride (SiNX) passivation exhibited an excellent iV OC of close to 730 mV. In addition, a rapid asymmetric poly-Si thinning technique, developed in this work, enabled adjustment of the front n + poly-Si thickness while maintaining the rear p + poly-Si thickness. Two types of DS-TOPCon cell architectures can be fabricated: i) full-area thin (≈40nm) n-TOPCon layer on the front and ii) selective-area thick (≈200nm) n-TOPCon fingers underneath the metal grid. Device simulations suggest that full-area DS-TOPCon cell with 40 nm n + poly-Si and selective-area DS-TOPCon cell with 200 nm n + poly fingers on the front, fabricated from our current DS-TOPCon cell precursor, can achieve cell efficiencies of 22.1 and 23.5%, respectively. Detailed power loss analysis and device simulation reveal that further improvements in material and device parameters have potential to push the cell efficiencies of DS-TOPCon cell structure beyond 25%, making it a promising alternative to fabricate a high-efficiency next-generation solar cells at low cost.

14 SOLAR ENERGY↗

DOE OSTI2020

Heterogeneity effects on nondestructive assay measurements of enrichment in UF 6 cylinders

A set of measurements were performed using multiple mechanically cooled HPGe detectors at six positions around a cylinder uranium hexafluoride to assess if matrix inhomogeneity is detectible and effects the determined apparent uranium enrichment. These measurements were performed on nine 30B cylinders of uranium hexafluoride. Six of the cylinders appeared to be homogeneous and had similar apparent measured uranium enrichment, as calculated by the FRAM software, at all positions. However, three cylinders appeared to have local inhomogeneity based on the observed results. This was manifested as very low apparent enrichments, often <10% of the declared enrichment, on select positions. The side with a low apparent enrichment shows elevated daughter isotope activity (e.g., elevated 1001 keV and 766 keV peak count rate) and slightly reduced 235 U activity (lower 185.7 keV count rate). We hypothesize that these heterogenous cylinders may have experienced asymmetric solar heating, which caused volatile UF 6 to sublime preferentially away from the warmed side. A similar phenomenon was observed at a second facility where dose rate measurements confirm that the “low-enriched side” of cylinders show elevated gamma ray dose rates, likely from the removal of UF 6 attenuation and concentration of daughter-products. Care should be taken during uranium enrichment verification when applying methods that include gamma-rays associated with daughter nuclides to the determination of uranium enrichment on cylinders that are stored in sunlight and have asymmetric dose readings around the cylinder.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Host tree species mediate corticolous lichen responses to elevated CO 2 and O 3 after 10 years exposure in the Aspen-FACE system

Lichens contribute significantly to the biodiversity and functioning of many ecosystems. Although lichens are useful air pollution bioindicators and may respond in significant ways to global change, they are studied infrequently under field conditions in chamberless exposure systems. We surveyed corticolous lichens on paper birch ( Betula papyrifera ) and trembling aspen ( Populus tremuloides ) after 10 years exposure (1998–2007) to elevated CO 2 (eCO 2 ) and O 3 (eO 3 ) in the Aspen-FACE experiment in Rhinelander, WI, USA. This experiment utilized chamberless exposure rings, 30 m in diameter, with both host trees planted together in one quadrant. Four treatments were allocated among 12 rings: ambient, eCO 2 , eO 3 , and the combination of eCO 2 + eO 3 , each replicated once in each of three blocks. Over the course of the experiment, ambient CO 2 increased from 343 to 386 ppm while eCO 2 averaged ~530 ppm CO 2 . Ambient ozone concentrations averaged ~37 ppb and ~49 ppb for eO 3 although exposures decreased with time. Tree growth and leaf area index were negatively affected by eO 3 and stimulated by eCO 2 , resulting in higher photosynthetically active radiation (PAR) in eO 3 and lower in eCO 2 . We assessed lichen richness and cover on five host trees per ring on the north-facing side of the trunks, which were higher on birch than on aspen. Additionally, neither of the lichen measures on birch responded to the exposure treatments, while on aspen lichen cover was highest in eO 3 and lowest in eCO 2 . On aspen, lichen cover was positively related to PAR and dominated by Caloplaca . No relationship was found for birch, although Lecanora exhibited a negative relationship with PAR. These lichens were insensitive to direct effects of eCO 2 and eO 3 at the levels applied. Instead, they responded to indirect effects, such as host tree species, and changes in understory PAR, resulting from direct effects of eO 3 and eCO 2 on the host trees.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2020

Roll-To-Roll Atomic Layer Deposition of Titania Nanocoating on Thermally Stabilizing Lithium Nickel Cobalt Manganese Oxide Cathodes for Lithium Ion Batteries

Conformal coating of ceramic layers (nm-thick) on Ni-rich layered cathode materials is an effective strategy for improving high-temperature longevity of Li-ion batteries (LIBs). In this work, we develop a roll-to-roll atomic layer deposition (R2R ALD) apparatus for growing uniform nanolayers of TiO 2 . We explore the effect of ALD parameters (temperature: 120–180 °C and line speed: 2–40 mm s –1 ) on the TiO 2 surface coating and subsequently investigate the electrochemical performance of the as-prepared cathodes. The capacity retention of TiO 2 -coated porous electrodes is substantially improved compared to that of the pristine cathode material for high-temperature cycling. Electrochemical impedance spectroscopy confirms that the ALD-TiO 2 coating suppresses the undesired side reactions initiated at the electrode/electrolyte interface, reduces charge transfer resistance, and ultimately facilitates the Li + transport through the composite cathode nanostructure. The robust design of the ALD-TiO 2 cathode material enables high-temperature operation (>55 °C) with enhanced specific capacity, superior rate capability, excellent cyclability, and ultra-high coulombic efficiency within a wide potential window (3.0–4.35 V). Furthermore, the R2R ALD technique developed in this work paves the way for large-scale fabrication of ceramic-coated cathode sheets with a production rate reaching 2.4 m min –1 for a continuous coating operation.

25 ENERGY STORAGE↗

DOE OSTI2024

b ¯ b ¯ u d and b ¯ b ¯ u s tetraquarks from lattice QCD using symmetric correlation matrices with both local and scattering interpolating operators

We study the b ¯ b ¯ u d tetraquark with quantum numbers I ( J P ) = 0 ( 1 + ) as well as the b ¯ b ¯ u s tetraquark with quantum numbers J P = 1 + using lattice QCD. We improve on existing work by including both local and scattering interpolating operators on both sides of the correlation functions and use symmetric correlation matrices. This allows not only a reliable determination of the energies of QCD-stable tetraquark ground states, but also of low-lying excited states, which are meson-meson scattering states. The latter is particularly important for future finite-volume scattering analyses. Here, we perform chiral and continuum extrapolations of just the ground-state energies, for which finite-volume effects are expected to be small. Our resulting tetraquark binding energies, − 100 ± 10 − 51 + 36 MeV for b ¯ b ¯ u d and − 30 ± 3 − 31 + 11 MeV for b ¯ b ¯ u s , are consistent with other recent lattice-QCD predictions. Published by the American Physical Society 2024

Astronomy & Astrophysics↗

DOE OSTI2023

Optimization of metal-supported solid oxide electrolysis cells with infiltrated catalysts

We report metal-supported solid oxide electrolysis cells (MS-SOECs) are being developed for steam-to-hydrogen electrolysis, especially for utilization of dynamic or intermittent electrical power from renewable sources. Various aspects of the electrocatalyst processing and composition, and metal support structure were explored. Catalyst materials, infiltration temperature and infiltration cycles were optimized for high performance and durability. Numerous catalyst materials were screened for both oxygen and steam electrodes. The oxygen catalyst had moderate impact on both initial cell performance and durability. Reducing Ni content in the steam electrode had little effect on durability, but reduced initial performance. Ex-situ XRD analysis and cell assessment of catalyst infiltration temperature revealed that the optimal range is 750–850 °C. The best cell performance and durability was achieved with LSCF-SDC oxygen electrocatalyst and SDC-Ni (60:40 vol%) steam electrocatalyst infiltrated 11 times at 800 °C and operated at 700 °C. At low steam content, a significant mass transport limitation on the steam side results in limiting current behavior. Thinner and more porous metal supports were implemented, and found to improve steam mass transport at low steam content, relevant for SOECs operating under high H 2 recycle rate or high steam utilization.

08 HYDROGEN↗

DOE OSTI2025

Steam generator model design parameter sensitivity study for small modular reactor system

Here, this study focuses on design parameter sensitivity studies pertaining to several Once-Through Steam Generator (OTSG) model cases both with and without a riser using python and advanced risk assessment and optimization tool, i.e. Risk Analysis Virtual Environment (RAVEN) developed at Idaho National Laboratory (INL), to support a Small Modular Reactor (SMR) system. The presented Steam Generator (SG) python-based model is a mathematical representation of a steam-generating unit for a Pressurized Water Reactor (PWR)-type SMR system, including fluid flow and heat transfer equations, models, and correlations. Design studies involve changing the model’s input design parameters (e.g., temperature, pressure, mass flow rate) to observe the resulting effects on the output of the system, such as the Heat Transfer Coefficient (HTC), Reynolds number, Nusselt number, and heat transfer performance. Sensitivity studies analyze the degree to which system output and/or desired parameters (e.g., HTC or heat transfer performance) are sensitive to changes in the input parameters. By using RAVEN, detailed design parametric sensitivity studies. Six input parameters—namely, the pressure, temperature, and mass flow rate for the inlet of the primary-side (hot fluid) and secondary-side (cold fluid) of the SG—were randomly perturbed via RAVEN’s Monte Carlo Sampler module, using uniform distributions (i.e., ±1%, ±5% and ±10 % relative changes) for 600 samples. The analysis results give valuable insights into SG system performance, and provide justification for further research and development such as optimized sensor placement, design verification, validation, and optimization.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2021

Protein identification from electron cryomicroscopy maps by automated model building and side-chain matching

Using single-particle electron cryo-microscopy (cryo-EM), it is possible to obtain multiple reconstructions showing the 3D structures of proteins imaged as a mixture. Here, it is shown that automatic map interpretation based on such reconstructions can be used to create atomic models of proteins as well as to match the proteins to the correct sequences and thereby to identify them. This procedure was tested using two proteins previously identified from a mixture at resolutions of 3.2 Å, as well as using 91 deposited maps with resolutions between 2 and 4.5 Å. The approach is found to be highly effective for maps obtained at resolutions of 3.5 Å and better, and to have some utility at resolutions as low as 4 Å.

59 BASIC BIOLOGICAL SCIENCES↗