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At least 1,045 records · Page 58

Self-terminating, heterogeneous solid–electrolyte interphase enables reversible Li–ether cointercalation in graphite anodes

Ether solvents are suitable for formulating solid-electrolyte interphase (SEI)-less ion-solvent cointercalation electrolytes in graphite for Na-ion and K-ion batteries. However, ether-based electrolytes have been historically perceived to cause exfoliation of graphite and cell failure in Li-ion batteries. In this study, we develop strategies to achieve reversible Li–solvent cointercalation in graphite through combining appropriate Li salts and ether solvents. Specifically, we design 1M LiBF 4 1,2-dimethoxyethane (G1), which enables natural graphite to deliver ~91% initial Coulombic efficiency and >88% capacity retention after 400 cycles. We captured the spatial distribution of LiF at various length scales and quantified its heterogeneity. The electrolyte shows self-terminated reactivity on graphite edge planes and results in a grainy, fluorinated pseudo-SEI. The molecular origin of the pseudo-SEI is elucidated by ab initio molecular dynamics (AIMD) simulations. The operando synchrotron analyses further demonstrate the reversible and monotonous phase transformation of cointercalated graphite. Our findings demonstrate the feasibility of Li cointercalation chemistry in graphite for extreme-condition batteries. The work also paves the foundation for understanding and modulating the interphase generated by ether electrolytes in a broad range of electrodes and batteries.

25 ENERGY STORAGE↗

Harvesting electrons and holes from photodriven symmetry-breaking charge separation within a perylenediimide photosynthetic model dimer

Understanding how to utilize symmetry-breaking charge separation (SB-CS) offers a path toward increasingly efficient light-harvesting technologies. This process plays a central role in the first step of photosynthesis, in which the dimeric “special pair” of the photosynthetic reaction center enters a coherent SB-CS state after photoexcitation. Previous research on SB-CS in both biological and synthetic chromophore dimers has focused on increasing the efficiency of light-driven processes. In a chromophore dimer undergoing SB-CS, the energy of the radical ion pair product is nearly isoenergetic with that of the lowest excited singlet (S 1 ) state of the dimer. This means that very little energy is lost from the absorbed photon. In principle, the relatively high energy electron and hole generated by SB-CS within the chromophore dimer can each be transferred to adjacent charge acceptors to extend the lifetime of the electron–hole pair, which can increase the efficiency of solar energy conversion. To investigate this possibility, we have designed a bis-perylenediimide cyclophane (mPDI 2 ) covalently linked to a secondary electron donor, peri-xanthenoxanthene (PXX) and a secondary electron acceptor, partially fluorinated naphthalenediimide (FNDI). Upon selective photoexcitation of mPDI 2 , transient absorption spectroscopy shows that mPDI 2 undergoes SB-CS, followed by two secondary charge transfer reactions to generate a PXX •+ -mPDI 2 -FNDI •– radical ion pair having a nearly 3 µs lifetime. In conclusion, this strategy has the potential to increase the efficiency of molecular systems for artificial photosynthesis and photovoltaics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Development and Experimental Validation of a Heat Transfer Model for Spilled Molten Salt Pools

A spill of radionuclide-bearing molten salt is one of the major postulated events that needs to be analyzed for liquid fluorine salt-cooled high-temperature reactor (FHR) or molten salt reactor licensing purposes. In this postulated event, radioactive source term materials (RSTMs) in the molten salt are discharged from the reactor vessel to the reactor building. The release of RSTMs from the spilled salt pool to the gas space in the reactor building is expected to be controlled by the cooling behavior of the spilled salt, including the growth and shrinkage of the solid crust on the surface of the spilled salt pool. This paper presents a simulation model for spilled salt pool heat transfer and validation efforts. The validation data come from two molten salt spill tests that were performed recently: the PELE2 test by the Rapid Experimental Laboratory of Kairos Power LLC (KP) and the Argonne salt cooling test conducted by Argonne National Laboratory. The former was a large-scale test involving kilograms of molten spilled FLiNaK salt, and the latter was a relatively smaller-scale test targeting various processes associated with a salt spill event. Both tests generated valuable data sets that can be used to assess salt cooling and validate evaluation models. This paper provides a new one-dimensional model that can simulate the cooling process of a spilled salt pool as well as the thermal responses of heat structures, such as the stainless steel liner and the concrete below the salt. The model has been implemented as part of KP-SAM code, which is a branch of the systems code SAM specific to KP FHR. In conclusion, the simulation results of the model are compared with the data of the PELE2 and Argonne tests, and reasonable agreements are observed between the model and test data.

heat transfer model↗

Hydride-based thermal energy storage

Abstract The potential and research surrounding metal hydride (MH) based thermal energy storage is discussed, focusing on next generation thermo-chemical energy storage (TCES) for concentrated solar power. The site availability model to represent the reaction mechanisms of both the forward and backward MH reaction is presented, where this model is extrapolated to a small pilot scale reactor, detailing how a TCES could function/operate in a real-world setting using a conventional shell & tube reactor approach. Further, the important parameter of effective thermal conductivity is explored using an innovative multi-scale model, to providing extensive and relevant experimental data useful for reactor and system design. Promising high temperature MH material configurations may be tuned by either destabilisation, such as using additions to Ca and Sr based hydrides, or by stabilisation, such as fluorine addition to NaH, MgH 2 , or NaMgH 3 . This versatile thermodynamic tuning is discussed, including the challenges in accurately measuring the material characteristics at elevated temperatures (500 –700 °C). Attention to scale up is explored, including generic design and prototype considerations, and an example of a novel pilot-scale pillow-plate reactor currently in development; where materials used are discussed, overall tank design scope and system integration.

25 ENERGY STORAGE↗

Applying Crystallography and 19 F NMR to investigate dynamics and partner protein interactions in a long chain Flavodoxin

Flavodoxin (Fld) is a small FMN containing protein that is involved in single electron transfer. The long‐chain flavodoxin in Rhodopseudomonas palustris bacteria replaces ferredoxin as a low‐potential electron carrier when iron is scarce. Thus it is proposed to interact with the bifurcating electron transfer flavoprotein (ETF) that yields low‐potential electrons. A surface loop on Fld interacts with another of Fld's partner proteins, so we hypothesize that it also mediates Fld's interaction with ETF. To monitor interactions with ETF directly and investigate dynamics in this loop, we are using 19 F NMR in solution. 19 F is hyperresponsive to changes in its chemical environment with a chemical shift range of >300 ppm. To provide a static reference point and assess structural heterogeneity, we are also exploiting X‐ray crystallography. In this study we selectively fluorinated the five tyrosine residues in Fld. We obtained resonance assignments from 19 F spectra of Fld variants in which individual tyrosine residues have been replaced. We obtain well resolved signals for each residue, but the resonances' linewidths indicate dynamics that affects some resonances more than others. Y90 residue displays two resonances demonstrating two different conformations that interconvert slowly on an NMR time scale. Meanwhile the crystal structure solved at 2.1Å resolution reveals two molecules per asymmetric unit providing two perspectives on the details of the structure. The crystal symmetry is monoclinic in contrast to most of the other Flds, which are orthorhombic. Interestingly, the long loop bearing Y121 and Y123 is not well resolved in chain B of the crystal structure, and the NMR line of Y123 is exceptionally broad, both indicating that the loop is dynamic and capable of altering its conformation to accomodate binding to a partner protein. Future directions include monitoring the changes in the 19 F NMR of the Fld when titrated with the partner protein, temperature dependence of the NMR spectrum and relaxation studies to evaluate time scales of motions.

Khan, Sharique↗

Unraveling Fano noise and the partial-charge-collection effect in x-ray spectra below 1 keV

Fano noise, readout noise, and the partial-charge-collection (PCC) effect collectively contribute to the degradation of energy spectra in charge-coupled device (CCD) measurements, especially at low energies. Here, in this work, the x rays produced by the fluorescence of fluorine (677 eV) and aluminum (1486 eV) were recorded using a Skipper-CCD, which enabled the readout noise to be reduced to 0.2 e - . Based on an analytical description of photopeak shapes resulting from the convolution of the PCC effect and Fano noise, we achieved a precise characterization of the energy spectra. This description enabled us to disentangle and quantify the contributions from both Fano noise and the PCC effect. As a result, we determined the Fano factor and the electron-hole pair creation energy. Additionally, we estimated the PCC region of the sensor and, for the first time, experimentally observed the expected skewness of photopeaks at low energies.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

22 K superconductivity in Ba Fe 2 As 2 exposed to F 2

Several previous reports on undoped AEFe 2 As 2 (AE = alkaline earth metal) point to drops in resistivity indicative of possible superconductivity and some degree of Meissner effect in the magnetic susceptibility. Also, based on both resistivity and magnetic susceptibility measurements, controlled exposure to water vapor has been shown to induce superconductivity in AEFe 2 As 2 . In our study, BaFe 2 As 2 single crystals grown using the self-flux method showed a full resistive drop around 22 K and magnetic shielding, when exposed to fluorine gas postgrowth. Our measurements indicate electron (donor) doping via atomic substitution of F for As is concurrent with the observed superconductivity, which sheds light on the likely effect of exposure to water vapor in previous work. Like doping experiments (such as substitution of Co for Fe, P for As, or K for Ba) in AEFe 2 As 2 to date, the present work is consistent with suppression of the spin density wave transition coincident with the appearance of T c . In addition to answering the puzzle of superconductivity in undoped or water vapor exposed AEF 2 As 2 , our results also represent a fast (20 min exposure to 5% F in He) and reliable method suitable for inducing superconductivity in thin films of AEFe 2 As 2 . As a result, some supportive work on BaFe 2 As 2 exposed to Cl 2 is also presented.

36 MATERIALS SCIENCE↗

Two-neutron halo structure of 31 F

Here, we apply the Gamow shell model to study 25–31 F isotopes. As both internucleon correlations and continuum coupling are properly treated therein, the structure shape of 31 F at large distance can be analyzed precisely. For this, one-nucleon densities, root-mean-square radii, and correlation densities are calculated in neutron-rich fluorine isotopes. It is then suggested that 31 F exhibits a two-neutron halo structure, built from both continuum coupling and nucleon-nucleon correlations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Role of quadrupole deformation and continuum effects in the “island of inversion” nuclei 28,29,31 F

The peculiar properties of nuclei in the so-called “island of inversion” around Z = 10 and N = 20 are the focus of current nuclear physics research. Recent studies showed that 28 F has a negative-parity ground state and thus lies within the southern shore of the island of inversion, and 29 F presents a halo structure in its ground state, but it is unclear which effects, such as deformation, shell evolution due to tensor forces, or couplings to the continuum, lead to this situation. Here, we investigate the role of quadrupole deformation and continuum effects on the single-particle structure of 28,29,31 F from a relativistic mean-field approach and show how both phenomena can lead to a negative-parity ground state in 28 F and halo structures in 29,31 F. We solve the Dirac equation in the complex-momentum (Berggren) representation for a potential with quadrupole deformation at the first order obtained from relativistic mean-field calculations using the NL3 interaction and calculate the continuum level densities using the Green’s function method. We extract single-particle energies and widths from the continuum level densities to construct the Nilsson diagrams of 28,29,31 F in the continuum and analyze the evolution of both the widths and occupation probabilities of relevant Nilsson orbitals in 28 F and find that some amount of prolate deformation must be present. In addition, we calculate the density distributions for bound Nilsson orbitals near the Fermi surface in 29,31 F and reveal that, for a quadrupole deformation 0.3 ≤ β 2 ≤ 0.45 (prolate), characteristic halo tails appear at large distances. Using the relativistic mean-field approach in the complex-momentum representation with the Green’s function method, we demonstrate that in neutron-rich fluorine isotopes, while in the spherical case the pf shells are already inverted and close to the neutron emission threshold, a small amount of quadrupole deformation can dramatically reduce the gap between positive- and negative-parity states and increase the role of continuum states, ultimately leading to the negative parity in the ground state of 28 F and the halo structures in 29,31 F.

20 ≤ A ≤ 38↗

Coherent elastic neutrino-nucleus scattering with directional detectors

We study the sensitivity of detectors with directional sensitivity to coherent elastic neutrino-nucleus scattering (CE$\textit{ν}$NS), and how these detectors complement measurements of the nuclear recoil energy. In this work we consider stopped pion and reactor neutrino sources, and use gaseous helium and fluorine as examples of detector material. We generate Standard Model predictions, and compare to scenarios that include new, light vector or scalar mediators. We show that directional detectors can provide valuable additional information in discerning new physics, and we identify prominent spectral features in both the angular and the recoil energy spectrum for light mediators, even for nuclear recoil energy thresholds as high as ~50 keV. Combined with energy and timing information, directional information can play an important role in extracting new physics from CE$\textit{ν}$NS experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Distributed Fiber Sensors With High Spatial Resolution in Extreme Radiation Environments in Nuclear Reactor Cores

This paper is a comprehensive experimental report on the neutron radiation effects of distributed optical fiber sensors with enhanced Rayleigh scattering profiles in an in-pile environment. Femtosecond laser direct writing was used to inscribe Type-II modifications in standard telecom fibers and radiation-hardened fibers with fluorine-doped cores. Rayleigh backscattering signals were enhanced for continuous 1.5 m. In-pile lead-out sensors tests were carried out at the MIT Research Reactor for two months, which was operated at a nominal power of 5.7 MW with fast neutron (>0.1 MeV) flux of 1.29 × 1014 n/cm2/s and an in-core temperature of up to 560°C. Using the Optical Frequency Domain Reflectometry technique, the backscattering profiles of fiber sensors were interrogated with a 3-cm spatial resolution to monitor the temperature profile of the reactor. Results show that laser inscribed Type-II modifications in the form of nanogratings are highly stable against extreme temperature and ionizing radiation. Both standard telecom fibers and radiation-hardened fibers with laser-enhanced Rayleigh profiles can continuously perform distributed temperature measurements over the entire duration of the in-pile testing. Temperature coefficients of sensors and spectral shift quality were studied as functions of total radiation fluence. To the best of our knowledge, we present for the first time, the temperature profile of an operating nuclear reactor core with 3-cm spatial resolution, enabled by distributed fiber sensors with laser-enhanced Rayleigh scattering profiles. The high spatial resolution measurements can provide valuable data for the design and validation of digital twin and virtual reality of nuclear energy systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Self-Cleaning Hybrid Hydrophobic–Hydrophilic Surfaces: Durability and Effect of Artificial Soilant Particle Type

Dew accelerates the soiling rates and increases the dust adhesion. To use dew for self-cleaning, a fluorinated ethylene propylene coating was applied to suppress the reactions between dust and glass as well as to facilitate the dew to condense as mobile droplets. An array of rectangular hydrophilic channels in the coating increases the condensation rates and droplet slide-off diameters. Furthermore, the durability of the coating was evaluated by artificial UV weathering. Four different types of soilants were used in the artificial soiling tests to assess the effect of soilant type and surface properties on the soiling rates and self-cleaning efficacy under the simulated dew conditions. Soil deposition and self-cleaning mechanisms are being reported.

42 ENGINEERING↗

SnO2 Buffer Layers for High Efficiency CdSeTe/CdTe Devices

SnO2 buffer layers of different thickness were deposited onto TEC 15 Fluorine doped tin oxide coated glass substrates using rf magnetron sputtering. The buffer layers were then incorporated into Cu-doped CdSeTe/CdTe devices using a range of CdCl 2 activation treatments and CuCl2 annealing temperatures to determine the effects of buffer layer thickness on device performance. Results show that all devices fabricated with thinner buffer layers resulted in much better J - V characteristics than their thicker counterparts. This was mainly due to a reduced open-circuit voltage (Voc) when using thicker buffer layers. The best device produced a conversion efficiency of 16.59%, fill factor of 71.62%, Jsc of 28.44 mA/cm 2 and Voc of 814.23 mV.

buffer layers↗

Structural insights into hydrolytic defluorination of difluoroacetate by microbial fluoroacetate dehalogenases

Fluorine forms the strongest single bond to carbon with the highest bond dissociation energy among natural products. However, fluoroacetate dehalogenases (FADs) have been shown to hydrolyze this bond in fluoroacetate under mild reaction conditions. Furthermore, two recent studies demonstrated that the FAD RPA1163 fromRhodopseudomonas palustriscan also accept bulkier substrates. In this study, we explored the substrate promiscuity of microbial FADs and their ability to defluorinate polyfluorinated organic acids. Enzymatic screening of eight purified dehalogenases with reported fluoroacetate defluorination activity revealed significant hydrolytic activity against difluoroacetate in three proteins. Product analysis using liquid chromatography‐mass spectrometry identified glyoxylic acid as the final product of enzymatic DFA defluorination. The crystal structures of DAR3835 fromDechloromonas aromaticaand NOS0089 fromNostocsp. were determined in the apo‐state along with the DAR3835 H274N glycolyl intermediate. Structure‐based site‐directed mutagenesis of DAR3835 demonstrated a key role for the catalytic triad and other active site residues in the defluorination of both fluoroacetate and difluoroacetate. Computational analysis of the dimer structures of DAR3835, NOS0089, and RPA1163 indicated the presence of one substrate access tunnel in each protomer. Moreover, protein‐ligand docking simulations suggested similar catalytic mechanisms for the defluorination of both fluoroacetate and difluoroacetate, with difluoroacetate being defluorinated via two consecutive defluorination reactions producing glyoxylate as the final product. Thus, our findings provide molecular insights into substrate promiscuity and catalytic mechanism of FADs, which are promising biocatalysts for applications in synthetic chemistry and bioremediation of fluorochemicals.

Biochemistry & Molecular Biology↗

Si-based materials for lithium-ion batteries III: Surface-modified Si/C/polyvinylidine difluoride powder

X-ray photoelectron spectroscopy was used to analyze Si/C/polyvinylidine difluoride powder obtained from Paraclete Energy Inc. The spectra were obtained using incident monochromatic Al K α radiation at 1486.6 eV (0.834 01 nm). An initial survey spectrum together with F 1s, O 1s, C 1s, and Si 2p are presented. A final survey spectrum was collected to ascertain the amount of beam-induced damage, which appears to be minimal. Finally, the spectra indicate the principal core level photoelectron and Auger electron signals with only minor nitrogen signal and show the expected silicon-carbon and silicon-fluorine species related to the surface modification process in addition to oxidized carbon and silicon due to atmospheric exposure.

25 ENERGY STORAGE↗

Si-based materials for lithium-ion batteries X: 70% surface-modified Si/C/polyvinylidine difluoride-carbon black/lithiated polyacrylic acid electrode

X-ray photoelectron spectroscopy was used to analyze a 70% Si/C/polyvinylidine difluoride/carbon black/lithiated polyacrylic acid electrode fabricated at the Cell Analysis, Modeling, and Prototyping Facility (CAMP), Argonne National Laboratory. The spectra were obtained using incident monochromatic Al Kα radiation at 1486.6 eV (0.834 01 nm). A survey spectrum together with O 1s, C 1s, and Si 2p are presented. The spectra indicate the principal core level photoelectron and Auger electron signals with only minor copper and lithium signals and show the expected silicon-carbon and silicon-fluorine species related to the surface modification process in addition to oxidized carbon and silicon due to atmospheric exposure.

Haasch, Richard T. (ORCID:0000000194792595)↗

Controlled phosphate doping into nanoscopic SiO 2 proton conducting membranes

This article describes a method to introduce phosphate (PO 4 ) into SiO 2 atomic layer deposition (ALD) films in a self-limiting fashion. The method involves the use of a less common phosphate precursor, trimethyl phosphite [P(OMe) 3 ], to introduce PO 4 as a low-level dopant, <1 at. %, into a SiO 2 ALD process using bis(ethylmethylamino)silane and a modified O 3 conversion. P(OMe) 3 does not deposit a film with typical oxygen sources but incorporates as PO 4 in an ABC-type ALD scheme at deposition temperatures ranging from 100 to 300 °C. Addition of up to ∼1 at. % of PO 4 does not significantly impact the film density or concentrations of carbon and nitrogen impurities, which are both <0.4 at. %. Despite the relatively low dopant concentrations, PO 4 incorporation is shown to have a large impact on transport properties of the film. When explored as proton (H + )-conducting membranes, undoped SiO 2 ALD films showed H + conductivities (3 × 10 −6 –8 × 10 −5 S cm −1 ) and low H 2 permeabilities (<10 −9 cm 2 s −1 ) when measured at room temperature. The addition of PO 4 is shown to increase H + conductivity to 2 × 10 −4 S cm −1 , while maintaining low H 2 permeability of <10 −9 cm 2 s −1 . The ratio of H + conductivity to H 2 permeability, a key performance metric for H + -conducting membranes used in water electrolyzers, exceeds that of commercial Nafion-117 membranes. Here, the moderate H + conductivity and very low H 2 permeability of PO 4 -doped SiO 2 films make them promising candidates as fluorine-free replacements for Nafion in applications such as water electrolysis, hydrogen fuel cells, and redox flow batteries.

Atomic layer deposition↗