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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Spiers Memorial Lecture : Surface-enhanced Raman spectroscopy: from single particle/molecule spectroscopy to ångstrom-scale spatial resolution and femtosecond time resolution

Four decades on, surface-enhanced Raman spectroscopy (SERS) continues to be a vibrant field of research that is growing (approximately) exponentially in scope and applicability while pushing at the ultimate limits of sensitivity, spatial resolution, and time resolution. This introductory paper discusses some aspects related to all four of the themes for this Faraday Discussion. First, the wavelength-scanned SERS excitation spectroscopy (WS-SERES) of single nanosphere oligomers ( viz. , dimers, trimers, etc. ), the distance dependence of SERS, the magnitude of the chemical enhancement mechanism, and the progress toward developing surface-enhanced femtosecond stimulated Raman spectroscopy (SE-FSRS) are discussed. Second, our efforts to develop a continuous, minimally invasive, in vivo glucose sensor based on SERS are highlighted. Third, some aspects of our recent work in single molecule SERS and the translation of that effort to ångstrom-scale spatial resolution in ultrahigh vacuum tip-enhanced Raman spectroscopy (UHV-TERS) and single molecule electrochemistry using electrochemical (EC)-TERS will be presented. Finally, we provide an overview of analytical SERS with our viewpoints on SERS substrates, approaches to address the analyte generality problem ( i.e. target molecules that do not spontaneously adsorb and/or have Raman cross sections <10 -29 cm 2 sr -1 ), SERS for catalysis, and deep UV-SERS.

Chemistry↗
DOE OSTI2020

Electrochemical studies of a high voltage Na 4 Co 3 (PO 4 ) 2 P 2 O 7 –MWCNT composite through a selected stable electrolyte

Na 4 Co 3 (PO 4 ) 2 P 2 O 7 –MWCNT composites in 1 M NaPF 6 in EC:DMC electrolytes deliver stable discharge capacities of 80 mA h g −1 and 78 mA h g −1 at normal and elevated temperatures, respectively. In a full cell configuration vs. NaTi 2 (PO 4 ) 3 –MWCNT, they deliver an initial discharge capacity of 78 mA h g −1 at 0.2C rate.

25 ENERGY STORAGE↗
DOE OSTI2021

Understanding extreme fast charge limitations in carbonate mixtures

Charging large format lithium ion batteries within ten to fifteen minutes requires changes to the electrolyte composition in addition to modification of electrode and cell architectures. Several approaches to address this need have been proposed; but there is not a lot of clarity on understanding which factors limit the performance of existing electrolytes. Furthermore, this work takes a closer look at the solvated components of a mixture of LiPF 6 in ethylene carbonate (EC) and ethyl methyl carbonate (EMC) in the context of extreme fast charging and relates these findings to cell-level requirements. Molecular dynamics studies of the Gen-2 electrolyte compositions with increasing salt concentrations, have been performed to estimate transport properties like diffusivity, transference number and conductivity. Molecular-level differences in the structure of solvation shells under extreme LiPF 6 concentrations are probed here and some key aspects on solvent structure that help overcome barriers to Li + transport under extreme fast charge are discussed.

25 ENERGY STORAGE↗
DOE OSTI2021

Selenium infiltrated hierarchical hollow carbon spheres display rapid kinetics and extended cycling as lithium metal battery (LMB) cathodes

Lithium metal–selenium (Li–Se) batteries offer high volumetric energy but are limited in their cycling life and fast charge characteristics. Here a facile approach is demonstrated to synthesize hierarchically porous hollow carbon spheres that host Se (Se@HHCS) and allow for state-of-the-art electrochemical performance in a standard carbonate electrolyte (1 M LiPF 6 in 1:1 EC:DEC). The Se@HHCS electrodes display among the most favorable fast charge and cycling behavior reported. For example, they deliver specific capacities of 442 and 357 mA h g -1 after 1500 and 2000 cycles at 5C and 10C, respectively. At 2C, Se@HHCS delivers 558 mA h g -1 after 500 cycles, with cycling coulombic efficiency of 99.9%. Post-mortem microstructural analysis indicates that the structures remain intact during extended cycling. Per GITT analysis, Se@HHCS possesses significantly higher diffusion coefficients in both lithiation and delithiation processes as compared to the baseline. Furthermore, the superior performance of Se@HHCS is directly linked to its macroscopic and nanoscale pore structure: the hollow carbon sphere morphology as well as the remnant open nanoporosity accommodates the 69% volume expansion of the Li to Li 2 Se transformation, with the nanopores also providing a complementary fast ion diffusion path.

25 ENERGY STORAGE↗
DOE OSTI2022

One-step fabrication of robust lithium ion battery separators by polymerization-induced phase separation

Conventional lithium ion battery separators are microporous polyolefin membranes that play a passive role in the electrochemical cell. Next generation separators should offer significant performance enhancements, while being fabricated through facile, low cost approaches with the ability to readily tune physicochemical properties. This study presents a single-step manufacturing technique based on UV-initiated polymerization-induced phase separation (PIPS), wherein microporous separators are fabricated from multifunctional monomers and ethylene carbonate (EC), which functions as both the pore-forming agent (porogen) and electrolyte component in the electrochemical cell. By controlling the ratio of the 1,4-butanediol diacrylate (BDDA) monomer to ethylene carbonate, monolithic microporous membranes are readily prepared with 25 μm thickness and pore sizes and porosities ranging from 6.8 to 22 nm and 15.4% to 38.5%, respectively. With 38.5% apparent porosity and an average pore size of 22 nm, the poly(1,4-butanediol diacrylate) (pBDDA) separator takes up 127% liquid electrolyte, resulting in an ionic conductivity of 1.98 mS cm –1 , which is greater than in conventional Celgard 2500. Lithium ion battery half cells consisting of LiNi 0.5 Mn 0.3 Co 0.2 O 2 cathodes and pBDDA separators were shown to undergo reversible charge/discharge cycling with an average discharge capacity of 142 mA h g –1 and a capacity retention of 98.4% over 100 cycles – comparable to cells using state-of-the-art separators. Moreover, similar discharge capacities were achieved in rate performance tests due to the high ionic conductivity and electrolyte uptake of the film. Finally, the pBDDA separators were shown to be thermally stable to 374 °C, lack low temperature thermal transitions that can compromise cell safety, and exhibit no thermal shrinkage up to 150 °C.

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

Codesign of an integrated metal–insulator–semiconductor photocathode for photoelectrochemical reduction of CO 2 to ethylene

Photoelectrochemical carbon-dioxide reduction (PEC CO 2 R) is a potentially attractive means for producing chemicals and fuels using sunlight, water, and carbon dioxide; however, this technology is in its infancy. To date, most studies of PEC CO 2 R have reported products containing one carbon atom (C 1 products) but the production of valuable products containing two or more carbons (C 2+ products), such as ethylene, ethanol, etc., is rarely demonstrated. Metal–semiconductor–insulator (MIS) photocathode/catalyst structures offer a promising approach for this purpose, since they integrate the functions of light absorption, charge separation, and catalysis. In this study, we have investigated a Cu/TiO 2 /p-Si photocathode/catalyst structure with the aim of establishing the effects of semiconductor–insulator interactions on the performance of the photocathode and the influence of the direction of illumination of the MIS structure on the total current density and the distribution of products formed by on the Cu catalyst. Here, we have also examined the influence of ionomer coatings deposited on the Cu surface on the total current density and the distribution of products formed. A major finding is that for a fixed Cu potential the distribution of products formed by PEC CO 2 R are the same, irrespective of the direction of illumination, and are identical to those obtained by electrochemical reduction of CO 2 (EC CO 2 R). Another important finding is that the total current density and the faradaic efficiency to ethylene are enhanced significantly by deposition of a thin bilayer of Sustainion/Nafion onto the surface of the Cu.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Stabilizing LiCoO 2 at 4.6 V by regulating anti-oxidative solvents

For LiCoO 2 (LCO) operating at high voltages (>4.5 V vs. Li/Li + ), the intensive side reactions between LCO and traditional ethylene carbonate (EC)-based electrolytes with LiPF 6 salts can produce plenty of corrosive species (such as HF and HPO 2 F 2 ), causing severe surface degradation. Herein, anti-oxidative fluoroethylene carbonate (FEC) and difluoroethylene carbonate (DFEC) were selected as co-solvents to reduce the generation of corrosive species. Besides, PF 6 − anions enrich the Helmholtz plane of the LCO/electrolyte interface and promote the formation of a robust cathode/electrolyte interphase (CEI) featuring LiF/Li x PO y F z /Li 3 PO 4 inorganics and P-containing organics under the synergy of fluorinated solvents, which significantly inhibits the catalysis of highly oxidative Co 4+ /O n− (0 < n < 2). Benefiting from the reduced corrosive species and reinforced CEI, the layered structure of the LCO surface is well preserved during long-term cycling, with a highly reversible O3/H1-3 phase transition. Consequently, a LCO||graphite pouch cell exhibits a remarkable capacity retention of 85.7% after 500 cycles in 3.0–4.55 V. Furthermore, this work provides a new insight into developing advanced functional electrolytes for high-voltage lithium-ion batteries.

Co/O loss↗
DOE OSTI2026

Unraveling interphase-driven failure pathways in LiMn0.6Fe0.4PO4/graphite pouch cells

LiMnxFe1−xPO4 (LMFP) is a promising high-voltage, thermally stable, and earth-abundant cathode material, yet its practical application is limited by interphase instability and Mn dissolution. In this work, we systematically evaluate LiMn0.6Fe0.4PO4/graphite pouch cells using three electrolyte formulations including control carbonate electrolyte, control + 2 wt% vinylene carbonate (VC), and control + 2 wt% VC + 1 wt% 1,3,2-dioxathiolane 2,2-dioxide (DTD), to establish how electrolyte composition governs interphase chemistry and long-term degradation. Electrochemical testing shows that both additives are preferentially reduced prior to ethylene carbonate (EC) during cell formation, generating robust cathode-electrolyte interphase (CEI) and solid-electrolyte interphase (SEI) layers that suppress gas evolution and raise the first-cycle coulombic efficiency to 89.3%. Additionally, the dual-additive electrolyte delivers the most stable performance, retaining over 85% capacity after 600 cycles while minimizing impedance growth under long-term cycling at C/3 and 40 °C. Soft X-ray absorption spectroscopy confirms that VC + DTD effectively suppresses electrolyte oxidation at the cathode surface, and micro-X-ray fluorescence shows substantially reduced Mn dissolution and deposition on the graphite anode. Density functional theory simulations further provided insights into the structural and energetic influences of alkoxide species on the cathode surface, proposing a Mn2+ extraction mechanism. The combined experimental and computational findings establish a mechanistic link between electrolyte composition and interphase evolution, highlighting the effectiveness of electrolyte engineering for extending the operational lifetime of LMFP-based lithium-ion batteries.

Chak, Chanmonirath Michael↗
DOE OSTI2025

An unwanted guest in the electrochemical oxidation of high-voltage Li-ion battery electrolytes: the life of highly reactive protons

Lithium-ion batteries (LIBs) are central to the urgent societal need to decarbonize both transportation and energy storage on the grid. Unfortunately, despite their attractive energy/power density, as well as high coulombic and energy efficiencies, further improvement of this technology – especially their durability – is desperately needed. To support these efforts, our study focuses on fundamental understanding of the decomposition pathways for LIB electrolytes at the cathode–electrolyte interface (CEI), as the nature of these reactions directly controls the extent to which cell capacity and voltage decays in these systems. In this study, we employ electrochemical methods, coupled with product analysis using NMR spectroscopy and mass spectrometry, to determine the decomposition mechanisms in both model and technologically relevant electrolytes. Remarkably, we discovered the electrochemical formation of protons with high chemical activity, comparable to known superacids, at potentials relevant to practical Li-ion batteries. Their reactivity toward every individual component of the CEI provides a unified thermochemical origin for a myriad of side reactions that are commonly associated with the electrochemical reaction. In particular, electrochemically generated protons react with intact EC molecules to form CO 2 and other short and long chain ethers. They also undergo an acid–base reaction with LiPF 6 , to form the weaker acid HF, and with the cathode active material, leaching transition metals into the electrolyte. Collectively, the results of this study all point to the urgent need to either mitigate this proton formation or introduce benign harvesting additives via new electrolyte design strategies.

Ilic, Stefan [Argonne National Laboratory (ANL), A↗
DOE OSTI2026

Solid-state prealkylation of electrode architectures to tune solid electrolyte interphase composition

Efficient electrochemical cycling of certain Si anodes is limited by irreversible Li consumption to form and continually reform the solid electrolyte interface (SEI) due to Si expansion/contraction and fracture. Prelithiation can compensate for these losses; however, the starting open circuit potential (VOC) becomes highly reducing and, therefore, the electrolyte reduction chemistry that influences the SEI composition can change. Herein, we compare SEI formation for electrodes prelithiated using Solid State Prealkylation of Electrode Architectures (SPEAR) versus traditional electrochemically lithiated architectures (ECLAR), focusing on SEI compositional changes as a function of stoichiometry (0.28 ≤ x ≤ 1.38 in LixSi). Increasing SPEAR prelithiation decreased the initial VOC of Si anodes vs. Li/Li+ from ∼3 V (Li0.28Si) to < 0.5 V for Li1.38Si, enabling simultaneous competitive reduction of EC, EMC, and LiPF6 at low potentials. Ex situ7Li and 29Si cross-polarization NMR and XPS reveal that SPEAR drives thicker SEI formation with substantially increased P/F contributions and a predominantly inorganic insoluble SEI (71.4% inorganic for Li1.38Si), consistent with accelerated LiPF6-derived POx/LiPFx/LiF formation relative to ECLAR analogs which exhibit carbonate-rich organic SEI compositions. Symmetric-cell EIS further indicates SPEAR-specific impedance features consistent with pore reduction (filling) during LixSi formation. In full cells, SPEAR prelithiation increases the initial coulombic efficiency (ICE) and accelerates SEI formation and stabilization with Li1.38Si reaching 99.4% coulombic efficiency (CE) by cycle 2.

Musgrove, Amanda [ORNL] (ORCID:0009000220910389)↗
DOE OSTI2014

Two active states of the narrow-line gamma-ray-loud AGN GB 1310+487

Context. Previously unremarkable, the extragalactic radio source GB1310+487 showed a γ-ray flare on 2009 November 18, reaching a daily flux of ~ 10 -6 photons cm -2 s -1 at energies E > 100MeV and became one of the brightest GeV sources for about two weeks. Its optical spectrum shows strong forbidden-line emission while lacking broad permitted lines, which is not typical for a blazar. Instead, the spectrum resembles those of narrow emission-line galaxies. Aims. We investigate changes in the object’s radio-to-GeV spectral energy distribution (SED) during and after the prominent γ-ray flare with the aim of determining the nature of the object and of constraining the origin of the variable high-energy emission. Methods. The data collected by the Fermi and AGILE satellites at γ-ray energies; Swift at X-ray and ultraviolet (UV); the Kanata, NOT, and Keck telescopes at optical; OAGH andWISE at infrared (IR); and IRAM30m, OVRO 40m, Effelsberg 100m, RATAN-600, and VLBA at radio are analyzed together to trace the SED evolution on timescales of months. Results. The γ-ray/radio-loud narrow-line active galactic nucleus (AGN) is located at redshift z = 0.638. It shines through an unrelated foreground galaxy at z = 0.500. The AGN light is probably amplified by gravitational lensing. The AGN SED shows a two-humped structure typical of blazars and γ-ray-loud narrow-line Seyfert 1 galaxies, with the high-energy (inverse-Compton) emission dominating by more than an order of magnitude over the low-energy (synchrotron) emission during γ-ray flares. The difference between the two SED humps is smaller during the low-activity state. Fermi observations reveal a strong correlation between the γ-ray flux and spectral index, with the hardest spectrum observed during the brightest γ-ray state. The γ-ray flares occurred before and during a slow rising trend in the radio, but no direct association between γ-ray and radio flares could be established. Conclusions. If the γ-ray flux is a mixture of synchrotron self-Compton (SSC) and external Compton (EC) emission, the observed GeV spectral variability may result from varying relative contributions of these two emission components. This explanation fits the observed changes in the overall IR to γ-ray SED.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Selection function of clusters in Dark Energy Survey year 3 data from cross-matching with South Pole Telescope detections

Context. Galaxy clusters selected based on overdensities of galaxies in photometric surveys provide the largest cluster samples. However, modeling the selection function of such samples is complicated by noncluster members projected along the line of sight (projection effects) and the potential detection of unvirialized objects (contamination). Aims. We empirically constrained the magnitude of these effects by cross-matching galaxy clusters selected in the Dark Energy Survey data with the redMaPPer algorithm with significant detections in three South Pole Telescope surveys (SZ, pol-ECS, pol-500d). Methods. For matched clusters, we augmented the redMaPPer catalog with the SPT detection significance. For unmatched objects we used the SPT detection threshold as an upper limit on the SZe signature. Using a Bayesian population model applied to the collected multiwavelength data, we explored various physically motivated models to describe the relationship between observed richness and halo mass. Results. Our analysis reveals a clear preference for models with an additional skewed scatter component associated with projection effects over a purely log-normal scatter model. We rule out significant contamination by unvirialized objects at the high-richness end of the sample. While dedicated simulations offer a well-fitting calibration of projection effects, our findings suggest the presence of redshift-dependent trends that these simulations may not have captured. Our findings highlight that modeling the selection function of optically detected clusters remains a complicated challenge that requires a combination of simulation and data-driven approaches.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2019

Top Launch for Higher Off-axis Electron Cyclotron Current Drive Efficiency

Efficient off-axis current drive is crucial for economic, steady-state tokamak fusion power plants. "Top Launch" electron cyclotron current drive (ECCD) is one promising method for driving strong off-axis current to achieve the desired broad current profile for the Advanced Tokamak regime. New simulations show that by launching the electron cyclotron (EC) waves downwards (or upwards) nearly parallel to the resonance plane with a large toroidal steering, higher current drive efficiency can be obtained at large radii owing to the large Doppler shift, wave-particle interactions on HFS of the plasma, and the long absorption path. Implementations on CFETR and DIII-D are simulated identifying clear benefits and optimal configurations. The design of a prototype test being installed on DIII-D is presented, which will experimentally validate whether top launch ECCD can be an improved efficiency current drive technique for future fusion reactors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

ITER ECH Transmission Line System Design and Status

The electron cyclotron (EC) heating & current drive (H&CD) system on ITER provides plasma heating by generating, transmitting, and launching high-intensity, high-frequency (170 GHz) electromagnetic wave energy steerable across the plasma cross-section. The transmission line (TL) subsystem connects the Matching Optics Unit (MOU) on each of the 24 gyrotrons to the 32 feed points in the four upper launchers and the 24 feed points in the equatorial launcher. Each TL must be able to operate at up to 1.2 MW of input power for up to 1 hour pulse lengths. The TL system contains 50 mm water-cooled corrugated waveguide, 90o miter bends, 140o miter bends, polarizer miter bend pairs, switches, expansion units, pumpouts, DC breaks, MOU-TL adapters, Radio Frequency (RF) loads, and isolation shutter valves. A detailed finite element analysis has been used to verify the thermo-mechanical performance of each component. The microwave performance has been analyzed using a 2-D electromagnetic code combined with a Monte Carlo code. This approach allows the impact of manufacturing and installation tolerances to be assessed and optimized to provide a high probability of achieving the system performance requirements. Prototypes of the waveguide and TL components have been fabricated and tested at high-power. Production contracts are now being issued for fabrication and delivery of the waveguide and components to ITER.

Hanson, Gregory↗
DOE OSTI2013

Direct characterization of the electrocaloric effects in thin films supported on substrates

We report a direct characterization of the electrocaloric (EC) effect in thin films clamped on substrates using micro-thermometers integrated onto the substrates. The measured temporal temperature profiles are analyzed using a 3D heat diffusion model to extract the adiabatic temperature changes. Thin-film thermometers with very different temperature coefficients of resistance are used to verify that experimental errors due to electric or electromagnetic coupling are negligible. Our approach captured asymmetry between the electrocaloric heating and cooling due to hysteresis and yielded adiabatic temperature changes that are consistent with the existing data on free-standing ter- and co-polymer films of similar compositions. (C) 2013 AIP Publishing LLC.

Jia, YB↗
DOE OSTI2013

Unification of the negative electrocaloric effect in Bi{sub 1/2}Na{sub 1/2}TiO{sub 3}-BaTiO{sub 3} solid solutions by Ba{sub 1/2}Sr{sub 1/2}TiO{sub 3} doping

The microscopic mechanisms of the negative electrocaloric effect (ECE) of the single-phase (1−x)(0.94Bi{sub 1/2}Na{sub 1/2}TiO{sub 3}-0.06BaTiO{sub 3})-xBa{sub 1/2}Sr{sub 1/2}TiO{sub 3} (BNT-BT-BST) perovskite solid solutions fabricated via the sol-gel technique are explored in this study. Dielectric and mechanical relaxation analyses are employed to investigate the ferroelectric and structural transitions of the samples. The electrocaloric properties of the samples were measured by thermodynamics Maxwell relations. The difference between the depolarization temperature (T{sub d}) and the maximum dielectric constant temperature (T{sub m}) was found to decrease with increasing BST content. Doping with BST stabilized the ferroelectric phase along with unifying the EC temperature changes (ΔT) to only negative values. The origin of the uniform negative ECE of BNT-BT-BST is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2013

On the neutrinoless double β{sup +}/EC decays

The neutrinoless double positron-emission/electron-capture (0νβ{sup +}/EC) decays are studied for the magnitudes of the involved nuclear matrix elements (NMEs). Decays to the ground state, 0{sub gs}{sup +}, and excited 0{sup +} states are discussed. The participant many-body wave functions are evaluated in the framework of the quasiparticle random-phase approximation (QRPA). Effective, G-matrix-derived nuclear forces are used in realistic single-particle model spaces. The channels β{sup +}β{sup +}, β{sup +}EC, and the resonant neutrinoless double electron capture (R0νECEC) are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗