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At least 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

In Situ Synthesis of Graphene-Coated Silicon Monoxide Anodes from Coa-Derived Humic Acid for High-Performance Lithium-Ion Batteries

Silicon monoxide (SiO) is attaining extensive interest amongst silicon-based materials due to its high capacity and long cycle life; however, its low intrinsic electrical conductivity and poor coulombic efficiency strictly limit its commercial applications. Here low-cost coal-derived humic acid (HA) is used as a feedstock to synthesize in-situ graphene-coated disproportionated SiO (D-SiO@G) anode with a facile method. HRTEM and XRD confirm the well-coated graphene layers on an SiO surface. Scanning Transmission X-ray Microscopy (STXM) and X-ray Absorption Near-Edge Structure (XANES) spectra analysis indicate that the graphene coating effectively hinders the side-reactions between the electrolyte and SiO particles . As a result, the D-SiO@G anode presents an initial discharge capacity of 1937.6 mAh g -1 at 0.1 A g -1 and an initial coulombic efficiency (ICE) of 78.2%. High reversible capacity (1023 mAh g -1 at 2.0 A g -1 ), excellent cycling performance ( 72.4% capacity retention after 500 cycles at 2.0 A g -1 ), and rate capability (774 mAh g -1 at 5 A g -1 ) results are substantial. Full coin cells assembled with LiFePO 4 electrodes and D-SiO@G electrodes display impressive rate performance. These results indicate a promising potential for practical use in high-performance lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Topological Antiferromagnetic Van der Waals Phase in Topological Insulator/Ferromagnet Heterostructures Synthesized by a CMOS-Compatible Sputtering Technique

Breaking time-reversal symmetry by introducing magnetic order, thereby opening a gap in the topological surface state bands, is essential for realizing useful topological properties such as the quantum anomalous Hall and axion insulator states. In this work, a novel topological antiferromagnetic (AFM) phase is created at the interface of a sputtered, c-axis-oriented, topological insulator/ferromagnet heterostructure—Bi 2 Te 3 /Ni 80 Fe 20 because of diffusion of Ni in Bi 2 Te 3 (Ni-Bi 2 Te 3 ). The AFM property of the Ni-Bi2Te3 interfacial layer is established by observation of spontaneous exchange bias in the magnetic hysteresis loop and compensated moments in the depth profile of the magnetization using polarized neutron reflectometry. Analysis of the structural and chemical properties of the Ni-Bi2Te3 layer is carried out using selected-area electron diffraction, electron energy loss spectroscopy, and X-ray photoelectron spectroscopy. These studies, in parallel with first-principles calculations, indicate a solid-state chemical reaction that leads to the formation of Ni=Te bonds and the presence of topological antiferromagnetic (AFM) compound NiBi 2 Te 4 in the Ni-Bi 2 Te 3 interface layer. The Neél temperature of the Ni-Bi 2 Te 3 layer is ≈ 63 K, which is higher than that of typical magnetic topological insulators (MTIs). The presented results provide a pathway toward industrial complementary metal-oxide-semiconductor (CMOS)-process-compatible sputtered-MTI heterostructures, leading to novel materials for topological quantum devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanostructure Scaling in Semi-Dilute Triblock Copolymer Gels

Here, there is a considerable body of work that describes the scaling of diblock copolymer micelle dimensions in dilute and semi-dilute solution based upon block degrees of polymerization and copolymer concentration. However, there is a lack of analogous information for semi-dilute ABA triblock copolymer gels, which consist of ABA triblock copolymer dissolved in midblock-selective (B-selective) solvent. The present study uses small angle X-ray scattering to extract micelle dimensions for numerous triblock copolymer gels that vary in copolymer identity (and hence block lengths) and copolymer concentration, as well as gels that contain various ratios of two unique triblock copolymers. Analysis of micelle structural data subsequently translates to universal scaling expressions for the micelle core radius – r A ≈ N A 0.53 N B -0.14 $\phi$ ABA 0.16 where N A and N B are the endblock and midblock degrees of polymerization, respectively, and $\phi$ ABA is the volume fraction of triblock copolymer in the gel – and for the intermicelle spacing – l AA ≈ N A 0.09 N B 0.29 $\phi$ ABA -0.35 . Each scaling expression describes the full collection of experimental data very well. Additionally, these scaling expressions are partially in line with expectations from semi-dilute diblock copolymer solution theory.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Synthesis and characterization of porous polydimethylsiloxane structures with adjustable porosity and pore morphology using emulsion templating technique

Abstract Porous polydimethylsiloxane (PDMS) framework with adjustable pore structures has been fabricated by polymerization of the continuous phase in the emulsion templates. Different types of surfactants, including nonionic (Triton X‐100), cationic (Benzalkonium chloride), anionic (sodium dodecyl sulfate), and silicone‐based block copolymer were used to stabilize the water‐in‐oil emulsion system. Deionized water with a wide range of internal phases varying from 10% to 60% by weight was employed to make the low internal phase emulsion and medium internal phase emulsion. The effect of surfactant type, surfactant concentration, and the internal phase volume on the stability of the emulsion, pore morphology, and pore size distribution was explored. The stability of the emulsion was investigated by comparing the pore morphology of the cured sample at different set times, such as 0, 6, and 72 h. Scanning electron microscopy was employed for the characterization of the porous structures. The image analysis was conducted, and the pore size distribution, porosity, and open‐cell ratio of each sample were calculated. Interconnected pores have been seen in the porous PDMS made from emulsions with an internal phase larger than 30%. The results demonstrated that the frequency of open‐cell pores and the pore size is dependent on the surfactant types.

Abshirini, Mohammad↗
DOE OSTI2025

Streptococcus pneumoniae HtrA is a dynamic and monomeric virulence factor capable of forming larger oligomeric complexes

Abstract High‐temperature requirement A (HtrA) proteases are a conserved family of serine proteases central to protein quality control and bacterial virulence. While Gram‐negative and human HtrAs are structurally well studied, Gram‐positive homologs remain essentially uncharacterized. Here, we present the first integrated structural and mechanistic analysis of a Gram‐positive HtrA, from Streptococcus pneumoniae , a virulence factor essential for adhesion and infection in vivo. Proteomic profiling of an htrA knockout and cleavage assays demonstrate that S. pneumoniae HtrA is required for protein quality control, with the PDZ domain mediating substrate recognition. Biochemically, S. pneumoniae HtrA exists exclusively as a monomer in solution, a striking divergence from canonical trimeric HtrAs that we show is shared with other Gram‐positive homologs. NMR analyses reveal that the monomer dynamically samples open and closed conformations, while cryo‐EM of a catalytic mutant identifies a hexamer stabilized by a unique LoopA–PDZ interaction. Together, these findings define S. pneumoniae HtrA as a dynamic monomer with interdomain coupling between its protease and PDZ domains, establishing Gram‐positive HtrAs as a mechanistically divergent subgroup within the HtrA family.

Lee, Eunjeong [Department of Biochemistry and Mole↗
DOE OSTI2023

From Inside Out: How the Buried Interface, Shell Defects, and Surface Chemistry Conspire to Determine Optical Performance in Nonblinking Giant Quantum Dots

“Giant” or core/thick‐shell quantum dots (gQDs) are an important class of solid‐state quantum emitter characterized by strongly suppressed blinking and photobleaching under ambient conditions, and reduced nonradiative Auger processes. Together, these qualities provide distinguishing and useful functionality as single‐ and ensemble‐photon sources. For many applications, operation at elevated temperatures and under intense photon flux is desired, but performance is strongly dependent on the synthetic method employed for thick‐shell growth. Here, a comprehensive analysis of gQD structural properties “from the inside out” as a function of shell‐growth method is reported: successive ionic layer adsorption and reaction (SILAR) and high‐temperature continuous injection (HT‐CI), or sequential combinations of the two. Key correlations across synthesis methods, structural features (interfacial alloying, stacking‐fault density and surface‐ligand identity), and performance metrics (quantum yield, single‐gQD photoluminescence under thermal/photo stress, charging behavior and quantum‐optical properties) are identified. Surprisingly, it is found that interfacial alloying is the strongest indicator of gQD stability under stress, but this parameter is not the determining factor for Auger suppression. Furthermore, quantum yield is strongly influenced by surface chemistry and can approach unity even in the case of high shell‐defect density, while introduction of zinc‐blende stacking faults increases the likelihood that a gQD exhibits charged‐state emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Orbit averaging coherent states: holographic three-point functions of AdS giant gravitons

We study correlation functions of two AdS giant gravitons in AdS 5 × S 5 and a BPS supergravity mode using holography. In the gauge theory these are described by BPS correlators of Schur polynomials of fully-symmetric representations and a single trace operator. We find full agreement between the semiclassical gravity and gauge theory computations at large N, for both diagonal and off-diagonal structure constants. Our analysis in $\mathcal{N}$ = 4 SYM provides a simpler derivation to the results in the literature, and it can be readily generalized to operators describing bound states of AdS giant gravitons as well as bubbling geometries.

1/N Expansion↗
DOE OSTI2021

Local Environment of Superoxide Radical Formed on the TiO 2 Surface Produced From Ti(OiPr) 4 Exposed to H 2 O 2

A selective heterogeneous catalyst with the superoxide anion O 2 •– stable at room temperature, generated by treating Ti(OR) 4 (R=iPr, nBu) with H 2 O 2 , was previously reported and used for the oxidation of organic compounds. Furthermore, it was proposed that exceptional stability of the O 2 •– is resulted from its stabilization near Ti +4 cation on the TiO 2 surface with participation of water molecules and/or OH groups. In this article, we performed high-resolution pulsed EPR study on the O 2 •– in this catalyst with the aim to obtain quantitative information about its interactions with the surrounding molecules. Our data has shown that the O 2 •– is involved in weak hyperfine interactions with protons in the nearest environment, which do not exceed a value of 2 MHz. It corresponds to an Os…H distance of ≥ 3 Å that exclude the formation of hydrogen bonds. The analysis of possible structures of O 2 •– adsorption on TiO 2 surface taking into account our results and lack of radical mobility at room temperature previously observed in EPR spectra led us to suggest that the O 2 •– is stabilized in the form of superoxo bridge coordinated with two titanium atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Rethinking agrivoltaic incentive programs: A science-based approach to encourage practical design solutions

Agrivoltaic systems are promising solutions to address global food and energy challenges by combining agriculture and solar photovoltaics. However, the lack of appropriate regulations to define and guide their implementation constrains the growth of agrivoltaic systems in the U.S. This study uses a shading and radiation tool to evaluate an existing agrivoltaic incentive program that defines agrivoltaic designs based on shading reduction limits and panel height requirements. Our analysis indicates that structuring policy requirements around shading, and not light availability, may lead to an underestimation of crop suitability by neglecting diffuse radiation. Furthermore, we show that agrivoltaic systems can avoid increasing panel height if policy acknowledges use-case scenarios where farming only occurs between rows. In light of these insights, this study proposes two key policy recommendations: (1) benchmark crop suitability based on daily light integral (DLI) requirements for a shade-intolerant crop selected to represent a prevalent crop in the region, and (2) include an incentive scenario where agriculture is only required between rows. Furthermore, these two recommendations can potentially incentivize designs that are practical and closer in cost to conventional solar farms, thereby accelerating the adoption of cost-effective agrivoltaic systems.

14 SOLAR ENERGY↗
DOE OSTI2021

Effects of pH on the nano/micro structure of calcium silicate hydrate (C-S-H) under sulfate attack

Calcium silicate hydrate (C-S-H), the most important Portland cement hydration product, determines the mechanical properties and durability of cementitious materials. In marine environment, C-S-H often suffers from sulfate attack – one of the most common and severe degradations for concrete. pH is considered as a critical factor in determining the deterioration behavior of C-S-H during sulfate attack, of which the significance may be overlooked. This study focused on the role of pH on the deterioration of C-S-H in terms of the composition and nano/micro structure under sulfate attack. The results show that lowering pH aggravates the decalcification of C-S-H, whereas a strong alkaline condition is beneficial to increase the resistance to deterioration. An increase in the mean chain length together with the proportion of large pores (>10 nm) is observed when C-S-H is subjected to low-pH sulfate attack (pH = 10–12), resulting in a relatively loose structure. The deep analysis on defective tobermorite model reveals that calcium at the interlayer of C-S-H nanostructure is readily removed under sulfate attack, thereby improving the potential of Si-O-Si groups formation and increases the mean chain length of C-S-H.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dendritic cells focus CTL responses toward highly conserved and topologically important HIV-1 epitopes

During early HIV-1 infection, immunodominant T cell responses to highly variable epitopes lead to the establishment of immune escape virus variants. Here we assessed a type 1-polarized monocyte-derived dendritic cell (MDC1)-based approach to selectively elicit cytotoxic T lymphocyte (CTL) responses against highly conserved and topologically important HIV-1 epitopes in HIV-1-infected individuals from the Thailand RV254/SEARCH 010 cohort who initiated antiretroviral therapy (ART) during early infection (Fiebig stages I-IV). Autologous MDC1 were used as antigen presenting cells to induce in vitro CTL responses against HIV-1 Gag, Pol, Env, and Nef as determined by flow cytometry and ELISpot assay. Ultra-conserved or topologically important antigens were respectively identified using the Epigraph tool and a structure-based network analysis approach and compared to overlapping peptides spanning the Gag proteome. MDC1 presenting either the overlapping Gag, Epigraph, or Network 14-21mer peptide pools consistently activated and expanded HIV-1-specific T cells to epitopes identified at the 9-13mer peptide level. Interestingly, some CTL responses occurred outside known or expected HLA associations, providing evidence of new HLA-associated CTL epitopes. Comparative analyses demonstrated more sequence conservation among Epigraph antigens but a higher magnitude of CTL responses to Network and Gag peptide groups. Importantly, CTL responses against topologically constrained Gag epitopes contained in both the Network and Gag peptide pools were selectively enhanced in the Network pool-initiated cultures. Our study supports the use of MDC1 as a therapeutic strategy to induce and focus CTL responses toward putative fitness-constrained regions of HIV-1 to prevent immune escape and control HIV-1 infection.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

YOLO2U-Net: Detection-guided 3D instance segmentation for microscopy

Microscopy imaging techniques are instrumental for characterization and analysis of biological structures. As these techniques typically render 3D visualization of cells by stacking 2D projections, issues such as out-of-plane excitation and low resolution in the z-axis may pose challenges (even for human experts) to detect individual cells in 3D volumes as these non-overlapping cells may appear as overlapping. In this paper a comprehensive method for accurate 3D instance segmentation of cells in the brain tissue is introduced. The proposed method combines the 2D YOLO detection method with a multi-view fusion algorithm to construct a 3D localization of the cells. Next, the 3D bounding boxes along with the data volume are input to a 3D U-Net network that is designed to segment the primary cell in each 3D bounding box, and in turn, to carry out instance segmentation of cells in the entire volume. The promising performance of the proposed method is shown in comparison with current deep learning-based 3D instance segmentation methods.

3D instance segmentation↗
DOE OSTI2022

Chemical compatibility of hollow ceramic cenospheres as thermal insulation for high-temperature thermal energy storage applications with molten nitrate salt

An effective insulation material that is both thermally and chemically stable in molten salts could transform the design of molten-salt-based thermal energy storage (TES) tanks. Most current molten salt TES tanks hold the metallic tank structure in direct contact with hot salt inventory, a design which leads to thermal expansion of the tank and triggers stresses that can lead to thermomechanical failures. With an internal insulation to lower the temperature at the tank structure, the extent of thermal expansion can be reduced, thereby reducing expansion-induced stresses and allowing for consideration of lower-cost tank structure materials. Conventional insulation materials are either 1) too porous and allow molten salts to permeate into the matrix, which significantly increases the thermal conductivity or 2) too dense and have a thermal conductivity that cannot provide sufficient thermal insulation. This paper presents an alternative thermal insulation concept using cenospheres which have an alumino-silicate structure. The cost analysis suggests that the low-density cenospheres can be one of the cheapest materials to provide cost-effective thermal insulation. The chemical compatibility of cenospheres is investigated in molten 60 wt% NaNO3/40 wt% KNO3 salt which is close to industrial-grade Solar Salt. This paper shows that diffusion of the sodium and potassium cations from the salt into the cenospheres occurs based on weight analysis, energy dispersive spectroscopy (EDS), X-ray diffraction (XRD) and Fourier-transform infrared (FTIR) spectroscopy. The cation diffusion breaks the bridging oxygen bonds and causes volume expansion of the microstructure which is responsible for the failure of the cenosphere particles. The chemical composition of the cenospheres is found to affect their compatibility with molten nitrate salt. A cenosphere product with low iron content showed the best compatibility with an average survival rate of 77.9% +/- 9.8% after 7 days of immersion in the molten nitrate salt. While even the low-iron cenospheres appear to require protection from direct molten salt contact, their slow degradation rate, closed-cell porosity, and low cost hold potential for effective use as internal tank insulation.

14 SOLAR ENERGY↗
DOE OSTI2025

Microwave-Driven Nonoxidative and Selective Conversion of Methane to Ethylene over Mn-Based Catalysts

Recent advancements in microwave-driven nonoxidative catalytic synthesis of C 2 H 4 from CH 4 coupling offer a promising, energy-efficient, and eco-friendly alternative to conventional methods, where selective heating under microwave irradiation enables comparable conversions at substantially lower bulk temperatures and shorter reaction times. This study explores the performance of an MnO X -based catalyst supported on CeO 2 and HY zeolite (silica-toalumina ratio = 5.1) for the nonoxidative coupling of CH 4 (NOCM) under microwave irradiation. Inspired by the well-established efficacy of MnO X catalyst in oxidative CH 4 coupling (OCM), their application in NOCM has also shown significant performance. The catalytic system achieved 15% CH 4 conversion and 99% selectivity toward C 2 hydrocarbons and maintained 64% selectivity toward C 2 H 4 surpassing the yields reported in the literature even at higher temperatures (700−1000 °C). Catalyst performance was correlated with measurements by in situ Raman spectroscopy, and additional characterizations were performed using H 2 −temperature programmed reduction , NH 3 −temperature programmed desorption, and BET surface area analysis to understand structural changes during the reactions. These findings suggested that Mn functions as active sites for CH 4 activation in nonoxidative environments while also promoting efficient C−C coupling under microwave irradiation.

Catalysts↗
DOE OSTI2022

Tuning the Structural and Magnetic Properties in Mixed Cation Mn x Co 2– x P 2 S 6

The metal thiophosphates (MTP), M 2 P 2 S 6, are a versatile class of van der Waals materials, which are notable for the possibility of tuning their magnetic properties with the incorporation of different transition-metal cations. Further, they also offer opportunities to probe the independent and synergistic role of the magnetically active cation sublattice when coupled to P 2 Q 6 polyhedra. Herein, we report the structural, magnetic, and electronic properties of the series of MTPs, Mn x Co 2– x P 2 S 6 ( x = 0.25, 0.5, 1, 1.5, 1.75) synthesized by the P 2 S 5 flux method. In this work, structural and elemental analysis indicates a homogeneous stoichiometry in the Mn x Co 2– x P 2 S 6 compounds. We observe that a correlation is apparent between the intensities of specific Raman modes and Raman shifts with respect to the alloying ratio between Mn and Co. Magnetic susceptibility measurements indicate that the alloyed systems adopt an ordered antiferromagnetic (AFM) configuration with a dependence of the Néel temperature on the alloying ratio. A possible magnetic frustration behavior was observed for the composition MnCoP 2 S 6 due to magnetic moment compensation as the alloying ratio between Mn and Co approaches parity. Interestingly, mixed oxidation states of the metal cation species are also observed in Mn x Co 2– x P 2 S 6 along with a linear dependence of the work function on the alloying ratio of Mn and Co.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Nanostructuring and Underscreening of Bisalt Electrolytes with Dual-Anion Effects: Insights from Small-Angle Scattering Prepeak Analysis

Using small-angle neutron scattering, we studied the nanostructure of a prototypical D(H)-bonded network electrolyte, alkaline sodium aluminate bisalt, at concentrations up to solute volume fraction of ~0.5. Analysis of the structure factor prepeak at 0.1 < Q < 1.0 Å-1 showed that its evolution is associated with nanoscopic species distribution in water-anion network., with differences in characteristic distance d between OD- and Al(OD)4- anions related to their distinct sizes and interactions. When the solute volume fraction approached 0.5, a common/maximum value of ~4.5 Å was found for the correlation length ? that characterizes the electrostatic force in concentrated electrolyte solution before precipitation occurred. This implies that the solutions’ morphology and behavior at high concentrations may be governed by geometric factors, rather than the chemistry of the specific anion. Furthermore, the scaling of ? with concentration yielded an exponent of 1.25(1), suggesting that ? is limited to a few Å. By combining the current observations of structural heterogeneity at the nanoscale, with dynamic heterogeneity at the microscopic scale from our previous quasi-elastic neutron scattering study, we have established a structural origin of local “caging” and restricted structural relaxation processes. These local solvent-solute interactions not only control dynamics heterogeneity in concentrated electrolytes but also are responsible for crystallization processes in industrial setting, such as aluminum production and radioactive waste treatment.

Wang, Hsiu-Wen↗