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At least 1,675 records · Page 93

Particle transport from a turbulence perspective

The rate at which energetic charged particles scatter in turbulent magnetic fields is remarkably sensitive to the detailed properties of the turbulence. While the importance of the inertial range power spectrum was recognized early on, more recent studies have emphasized the crucial role played by the geometry of the turbulence, the dissipation range spectrum, and the dynamical character of turbulence. We present the mean free path as a function of energy derived in a turbulence model that incorporates all of these factors, and show that current understanding of turbulence in space permits a wide range of 'predicted' behaviors, including some that agree remarkably well with observation.

Bieber, John W.↗

4-Vinyl-1,3-Dioxolane-2-One as an Additive for Li-Ion Cells

Electrolyte additive 4-vinyl-1,3-dioxolane-2-one has been found to be promising for rechargeable lithium-ion electrochemical cells. This and other additives, along with advanced electrolytes comprising solutions of LiPF6 in various mixtures of carbonate solvents, have been investigated in a continuing effort to improve the performances of rechargeable lithium-ion electrochemical cells, especially at low temperatures. In contrast to work by other researchers who have investigated the use of this additive to improve the high-temperature resilience of Li-ion cells, the current work involves the incorporation of 4-vinyl-1,3-dioxolane-2-one into quaternary carbonate electrolyte mixtures, previously optimized for low-temperature applications, resulting in improved low-temperature performance. The benefit afforded by 4-vinyl-1,3- dioxolane-2-one can be better understood in the light of relevant information from a number of prior NASA Tech Briefs articles about electrolytes and additives for such cells. To recapitulate: The loss of performance with decreasing temperature is attributable largely to a decrease of ionic conductivity and the increase in viscosity of the electrolyte. What is needed to extend the lower limit of operating temperature is a stable electrolyte solution with relatively small lowtemperature viscosity, a large electric permittivity, adequate coordination behavior, and appropriate ranges of solubilities of liquid and salt constituents. Whether the anode is made of graphitic or non-graphitic carbon, a film on the surface of the anode acts as a solid/electrolyte interface (SEI), the nature of which is critical to low-temperature performance. Desirably, the surface film should exert a chemically protective (passivating) effect on both the anode and the electrolyte, yet should remain conductive to lithium ions to facilitate intercalation and de-intercalation of the ions into and out of the carbon during discharging and charging, respectively. The additives investigated previously include alkyl pyrocarbonates. Those additives help to improve low-temperature performances by giving rise to the formation of SEIs having desired properties. The formation of the SEIs is believed to be facilitated by products (e.g., CO2) of the decomposition of these additives. These decomposition products are believed to react to form Li2CO3-based films on the carbon electrodes. The present additive, 4-vinyl-1,3-dioxolane-2-one, also helps to improve lowtemperature performance by contributing to the formation of SEIs having desired properties, but probably in a different manner: It is believed that, as part of the decomposition process, the compound polymerizes on the surfaces of carbon electrodes.

Smart, Marshall↗

Will Consumers Really Pay for Green Electricity? Comparing Stated and Revealed Preferences for Residential Programs in the United States

Public support is growing for policy initiatives to spur a transition from a fossil to renewable energy portfolio in the electricity sector. Some utilities in the United States offer programs that allow consumers to voluntarily pay premiums (0.1-7.0 cents/kWh) for electricity from renewable sources. However, it is unclear whether public support translates to paying for green electricity if given the option. Our analysis employs data from two national, longitudinal surveys on energy attitudes and willingness to pay for renewables to investigate whether environmental concerns and stated preferences for renewable energy translate to consumer behavior as measured through ratepayer participation in voluntary utility renewable energy programs known as utility green pricing. We find higher green pricing program participation rates in areas where consumers have stronger feelings about the environmental impacts of energy. Consumers in high-participation areas also have a higher stated willingness to pay for renewable energy, on average, than consumers in low-participation areas. We also find income, homeownership, and home value explain some of the difference between high- and low-participation programs. Further, program participation is lower in areas where utilities charge higher green pricing program premiums. These findings suggest that green power programs - such as utility green pricing - offer a market-based mechanism for consumers to realize their desire to purchase renewable energy. Policymakers may use these results to support further expansion of green power programs in areas where customers currently lack accessible and affordable options to act on their environmental beliefs and concerns.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Dissolved CO 2 Modulates the Electrochemical Capacitance on Gold Electrodes

The presence of CO 2 at an electrified interface between an aqueous electrolyte and a metal electrode is the prerequisite for many electrochemical CO 2 capture technologies. To understand the behavior of dissolved CO 2 at an aqueous electrified interface, we characterized the electrochemical interface of planar gold electrodes with cyclic voltammetry, electrochemical impedance spectroscopy (EIS), electrochemical surface plasmon resonance (EC–SPR), and attenuated total reflectance surface-enhanced infrared spectroscopy (ATR–SEIRAS). Under all investigated conditions, we observed a decrease in the electrochemical capacitance upon saturation of the electrolyte with CO 2 , as compared to an electrolyte saturated with Ar. EIS and EC–SPR showed that this capacitance reduction was also potential dependent: it reached a minimum near the point of zero charge and became more significant as the applied potential moved further away from the point of zero charge. Hybrid quantum–classical simulations of the gold/aqueous electrolyte interface indicate that bicarbonate decreases the capacitance and modifies the composition of the electric double layer. In addition to the binding of bicarbonate under positive bias, we propose that molecular CO 2 can be induced by applied potential to concentrate in the diffuse layer of the electric double layer, leading to a reduction in the electrochemical capacitance under both negative and positive bias. Furthermore, this work advances the understanding of non-Faradaic effects of dissolved CO 2 at aqueous electrified interfaces of relevance for electrochemical CO 2 capture.

25 ENERGY STORAGE↗

Oxygen Distribution and Segregation at Grain Boundaries in Nb and Ta-Encapsulated Nb Thin Films for Superconducting Qubits

We report on atomic-scale analyses of oxygen distribution and segregation at grain boundaries (GBs) of Nb and Ta-encapsulated Nb (Ta/Nb) thin films for superconducting qubits using atom probe tomography (APT) and transmission electron microscopy (TEM). We observe oxygen segregation at grain boundaries (GBs) relative to the oxygen concentration within the grains for both Nb and Ta-capped Nb thin films and find that a higher oxygen concentration in the interior of Nb grains leads to greater oxygen segregation levels at GBs. This finding reveals that the formation of a local equilibrium of oxygen concentration between GBs and grain interiors of Nb is the primary driving force of the oxygen segregation behaviors in Nb and Ta-capped Nb. The enrichment factors (CGB/Cgrain) for oxygen segregation at GBs in Nb and Ta-capped Nb range from 2.4 ± 0.3 to 2.7 ± 0.4. The current results also highlight that controlling oxygen impurities in Nb during film deposition and fabrication processing is important to concomitantly reducing the level of oxygen segregation at GBs in Nb. Finally, we find that increases in the oxygen concentration in both Nb grains and GBs correlate with a suppression in the critical temperature for superconductivity (Tc). Together, our comparative chemical and charge transport property analyses provide atomic-scale insights into a potential mechanism, contributing to the decoherence in superconducting qubits.

Lee, Jaeyel [Fermilab] (ORCID:0000000185429612)↗

Predictability as a probe of manifest and latent physics: The case of atomic scale structural, chemical, and polarization behaviors in multiferroic Sm-doped BiFeO 3

The predictability of a certain effect or phenomenon is often equated with the knowledge of relevant physical laws, typically understood as a functional or numerically derived relationship between the observations and known states of the system. Correspondingly, observations inconsistent with prior knowledge can be used to derive new knowledge on the nature of the system or indicate the presence of yet unknown mechanisms. In this work, we explore the applicability of Gaussian processes (GP) to establish predictability and uncertainty of local behaviors from multimodal observations, providing an alternative to this classical paradigm. Using atomic resolution scanning transmission electron microscopy (STEM) of multiferroic Sm-doped BiFeO 3 across a broad composition range, we directly visualize the atomic structure and structural, physical, and chemical order parameter fields for the material. GP regression is used to establish the predictability of the local polarization field from different groups of parameters, including the adjacent polarization values and several combinations of physical and chemical descriptors, including lattice parameters, column intensities, etc. We observe that certain elements of microstructure, including charged and uncharged domain walls and interfaces with the substrate, are best predicted with specific combinations of descriptors, and this predictability and associated uncertainties are consistent across the composition series. The associated generative physical mechanisms are discussed. It is also found that certain parameter combinations tend to predict the orthorhombic phase in the cases where rhombohedral phase is observed, suggesting a potential role of clamping and confinement phenomena in phase equilibrium in Sm-BiFeO 3 system close to morphotropic phase boundary. We argue that predictability and uncertainty in observational data offer a new pathway to probe the physics of condensed matter systems from multimodal local observations.

74 ATOMIC AND MOLECULAR PHYSICS↗

Effect of Cyclo-Pentane Impurities on the Autoignition Reactivity and Properties of a Gasoline Surrogate Fuel

Surrogate fuels that reproduce the characteristics of full-boiling range fuels are key tools to enable numerical simulations of fuel-related processes and ensure reproducibility of experiments by eliminating batch-to-batch variability. Within the PACE initiative, a surrogate fuel for regular-grade E10 (10%vol ethanol) gasoline representative of a U.S. market gasoline, termed PACE-20, was developed and adopted as baseline fuel for the consortium. Although extensive testing demonstrated that PACE-20 replicates the properties and combustion behavior of the full-boiling range gasoline, several concerns arose regarding the purity level required for the species that compose PACE-20. This is particularly important for cyclo-pentane, since commercial-grade cyclo-pentane typically shows 60%–85% purity. Here, in the present work, the effects of the purity level of cyclo-pentane on the properties and combustion characteristics of PACE-20 were studied. Chemical kinetic simulations were performed to predict the effects of cyclo-pentane impurities on the properties, octane rating, and autoignition reactivity under homogeneous charge compression-ignition conditions of PACE-20. From the numerical results, cyclo-pentane with 85% purity or higher is required to reasonably match both the research octane number and motor octane number of the target gasoline. Finally, homogeneous charge compression-ignition engine simulations show that impurities have only a modest effect on reactivity at naturally aspirated conditions, but cyclo-pentane purity is critical to properly replicate the pressure dependency of the reactivity.

33 ADVANCED PROPULSION SYSTEMS↗

Trace elements in ocean ridge basalts

A study is made of the trace elements found in ocean ridge basalts. General assumptions regarding melting behavior, trace element fractionation, and alteration effects are presented. Data on the trace elements are grouped according to refractory lithophile elements, refractory siderophile elements, and volatile metals. Variations in ocean ridge basalt chemistry are noted both for regional and temporal characteristics. Ocean ridge basalts are compared to other terrestrial basalts, such as those having La/Yb ratios greater than those of chondrites, and those having La/Yb ratios less than those of chondrites. It is found that (1) as compared to solar or chondrite ratios, ocean ridge basalts have low ratios of large, highly-charged elements to smaller less highly-charged elements, (2) ocean ridge basalts exhibit low ratios of volatile to nonvolatile elements, and (3) the transition metals Cr through Zn in ocean ridge basalts are not fractionated more than a factor of 2 or 3 from the chondritic abundance ratios.

Kay, R. W.↗

Light- and Chemical-Doping-Induced Magnetic Behavior of Eu Molecular Systems

Variable temperature electron paramagnetic resonance (VT-EPR) was used to investigate the role of the environment and oxidation states of several coordinated Eu compounds. We find that while Eu(III) chelating complexes are diamagnetic, simple chemical reduction results in the formation of paramagnetic species. In agreement with the distorted D 3h symmetry of Eu molecular complexes investigated in this study, the EPR spectrum of reduced complexes showed axially symmetric signals (g ⊥ = 2.001 and g ∥ = 1.994) that were successfully simulated with two Eu isotopes with nuclear spin 5/2 ( 151 Eu and 153 Eu with 48% and 52% natural abundance, respectively) and nuclear g-factors 151 Eu/ 153 Eu = 2.27. Illumination of water-soluble complex Eu(dipic) 3 at 4 K led to the ligand-to-metal charge transfer (LMCT) that resulted in the formation of Eu(II) in a rhombic environment (g x = 2.006, g y = 1.995, g z = 1.988). The existence of LMCT affects the luminescence of Eu(dipic) 3 , and pre-reduction of the complex to Eu(II)(dipic) 3 reversibly reduces red luminescence with the appearance of a weak CT blue luminescence. Furthermore, encapsulation of a large portion of the dipic ligand with Cucurbit[7]uril, a pumpkin-shaped macrocycle, inhibited ligand-to-metal charge transfer, preventing the formation of Eu(II) upon illumination.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Characterizing Heterogeneous Mixtures of Assembled States of the Tobacco Mosaic Virus Using Charge Detection Mass Spectrometry

The tobacco mosaic viral capsid protein (TMV) is a frequent target for derivatization for myriad applications, including drug delivery, biosensing, and light harvesting. However, solutions of the stacked disk assembly state of TMV are difficult to characterize quantitatively due to their large size and multiple assembled states. Charge detection mass spectrometry (CDMS) addresses the need to characterize heterogeneous populations of large protein complexes in solution quickly and accurately. Using CDMS, previously unobserved assembly states of TMV, including 16-monomer disks and odd-numbered disk stacks, have been characterized. We additionally employed a peptide-protein conjugation reaction in conjunction with CDMS to demonstrate that modified TMV proteins do not redistribute between disks. Finally, this technique was used to discriminate between protein complexes of near-identical mass but different configurations. In conclusion, we have gained a greater understanding of the behavior of TMV, a protein used across a broad variety of fields and applications, in the solution state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Leveraging the redox activities of cerium and dibenzotetrathiafulvalene to discover a photo-responsive magnetic material

Stimuli-responsive changes in lanthanide-based materials are a promising research direction. In this study, [DBTTF] 4 [Ce 2 Cl 10 ] DBTTF = dibenzotetrathiafulvalene (1) was synthesized by a light-induced crystallization, where photo-oxidation of DBTTF enables formation of the cerium dimer [Ce 2 Cl 10 ] 4− . Intermolecular interactions between the stacked organic units of the crystal result in charge transfer bands in the visible-NIR (near-infrared) region, evident in the solid-state absorption spectrum upon comparison with the solution spectrum. The assignments of the sublattice oxidation states were made with single-crystal X-ray diffraction (SC-XRD) structural characterization, Raman spectroscopy, X-ray absorption spectroscopy, and magnetometry. Continuous 532 nm laser irradiation of the microcrystalline solid modulates the redox states in 1, leading to ∼40% reduction in the observed magnetization at 2 K. Density functional theory PBE+U/HSE06 band structure calculations predict Mott insulating behavior in 1, with a bandgap of 0.54/0.81 eV, and further support the conjecture that the observed photo-induced change in magnetization results from electron transfer from the [Ce 2 Cl 10 ] 4− anions to the π-stacked [DBTTF] 2 2+ organic dimer subunits. An enhancement in conductivity is similarly observed upon 532 nm irradiation, determined by single-crystal transport measurements. The findings reveal that photo-responsive lanthanide-based materials can be achieved by integration of redox-active organic moieties with redox-active lanthanide cations for the realization of switchable, photo-magnetic materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Local measurements of the spatial magnetic field distribution in a z-pinch plasma during and near stagnation using polarization spectroscopy

We present here the detailed measurements of radial distribution of the magnetic field in a gas-puff z-pinch plasma at the final stages of the implosion phase and at stagnation. While the measurements are chordal, the radial distribution of different charge states was utilized to measure the magnetic field locally for certain radii, so that unlike chordal measurements in general, the magnetic field radial distribution was obtained with no need for the Abel inversion of the data. The distribution was measured using the Zeeman effect via a novel spectroscopic technique, at several axial locations, and demonstrates striking features such as the peak field remaining at a radius much larger than the stagnation radius at all times. Furthermore, while the distribution observed is sometimes monotonic with respect to the radius, it is often not, a behavior that can be linked to 2D features in the plasma column resulting from the Rayleigh–Taylor instability. The current flowing through the stagnating plasma was found to be a small fraction of the total current, resulting in clearly insufficient magnetic pressure to balance the plasma pressure at stagnation. The magnetic field data, taken over several axial positions, are used to obtain the true inductance in the imploding plasma for the first time; it is found that the data cannot explain the current turnover at stagnation. A simulation with the MACH2-Tabular Collisional-Radiative Equilibrium magnetohydrodynamics code in the r–z plane shows that the peak of the magnetic field pinches to a much smaller radius than is observed in the spectroscopic data. Furthermore, the depth of the computed current turnover at stagnation is smaller than the measured one. The two observed features of a radially extended magnetic field at stagnation together with a deep current turnover are a challenge to match in simulations. Various calculations and estimates of the inductive and resistive load voltages are examined to ascertain if they are responsible for the observed current notch. Lastly, the results demonstrate that the knowledge of the true inductance in the driven load requires such magnetic-field-distribution measurements and that imaging data or electrical measurements are insufficient.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Geometry of conformal manifolds and the inversion formula

Families of conformal field theories are naturally endowed with a Riemannian geometry which is locally encoded by correlation functions of exactly marginal operators. We show that the curvature of such conformal manifolds can be computed using Euclidean and Lorentzian inversion formulae, which combine the operator content of the conformal field theory into an analytic function. Analogously, operators of fixed dimension define bundles over the conformal manifold whose curvatures can also be computed using inversion formulae. These results relate curvatures to integrated four-point correlation functions which are sensitive only to the behavior of the theory at separated points. We apply these inversion formulae to derive convergent sum rules expressing the curvature in terms of the spectrum of local operators and their three-point function coefficients. We further show that the curvature can smoothly diverge only if a conserved current appears in the spectrum, or if the theory develops a continuum. We verify our results explicitly in 2d examples. In particular, for 2d (2,2) superconformal field theories we derive a lower bound on the scalar curvature, which is saturated by free theories when the central charge is a multiple of three.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Consequences of utilizing a redox-active polymeric binder in Li-ion batteries

Development of new polymeric binders can help enable the use of silicon-rich anodes in Li-ion batteries, by providing stronger adhesion to the active material particles. The compositional features that improve interfacial interactions and mechanical properties can often impart electronic conductivity and redox activity to these polymers, which are generally seen as beneficial to cell performance. Alternatively, it is also possible that the addition of charge-transferring centers to the electrode can accelerate cell degradation. Here, we use an aromatic polyimide (∼320 mA h/g of reversible capacity) to explore how a redox-active conductive polymer can affect cell performance. We demonstrate that the lithiated polymer is less stable than the traditional binders upon storage, leading to increased rates of calendar aging. Furthermore, we determine that the adhesion properties of the polymer deteriorate upon repeated cycling, to an extent that is proportional to the degree of delithiation of the binder. More critically, we establish that progressive degradation of the redox behavior of the polymer leads to the release of “extra” Li + into the cell, which can give the false perception of good performance even under conditions of poor stability. In conclusion, our work suggests that redox-active conductive binders can sometimes be detrimental to cell performance, and that works evaluating new polymers must include careful experimental validation under realistic conditions.

25 ENERGY STORAGE↗

Magnetic and superconducting anisotropy in Ni-doped RbEuFe 4 As 4 single crystals

We investigate the effect of Ni doping on the Fe site in single crystals of the magnetic superconductor RbEuFe 4 As 4 for doping concentrations of up to 4%. A clear suppression in the superconducting transition temperature is observed in specific-heat, resistivity, and magnetization measurements. Upon Ni doping, the resistivity curves shift up in a parallel fashion, indicating a strong increase of the residual resistivity due to scattering by charged dopant atoms while the shape of the curve and thus the electronic structure appear largely unchanged. The observed step Delta C/T c at the superconducting transition decreases strongly for increasing Ni doping in agreement with expectations based on a model of multiband superconductivity and strong interband pairing. The upper critical field slopes are reduced upon Ni doping for in-plane as well as out-of-plane fields, leading to a small reduction in the superconducting anisotropy. The specific-heat measurements of the magnetic transition reveal the same Berezinskii-Kosterlitz-Thouless behavior close to the transition temperature T m for all doping levels. The transition temperature is essentially unchanged upon doping. The in-plane to out-of-plane anisotropy of Eu magnetism observed at small magnetic fields is unaltered as compared to the undoped compound. In conclusion, all of these observations indicate a decoupling of the Eu magnetism from superconductivity and essentially no influence of Ni doping on the Eu magnetism in this compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

A Gapped Phase in Semimetallic T d -WTe 2 Induced by Lithium Intercalation

The Weyl semimetal WTe 2 has shown several correlated electronic behaviors, such as the quantum spin Hall effect, superconductivity, ferroelectricity, and a possible exciton insulator state, all of which can be tuned by various physical and chemical approaches. A new electronic phase in WTe 2 induced by lithium intercalation is discovered. The new phase exhibits an increasing resistivity with decreasing temperature and its carrier density is almost two orders of magnitude lower than the carrier density of the semimetallic T d phase, probed by in situ Hall measurements as a function of lithium intercalation. The theoretical calculations predict the new lithiated phase to be a potential charge density wave (CDW) phase with a bandgap of ≈0.14 eV, in good agreement with the in situ transport data. The new phase is structurally distinct from the initial T d phase, characterized by polarization-angle-dependent Raman spectroscopy, and large lattice distortions close to 6% are predicted in the new phase. This finding of a new gapped phase in a 2D semimetal demonstrates electrochemical intercalation as a powerful tuning knob for modulating electron density and phase stability in 2D materials.

36 MATERIALS SCIENCE↗

Shock initiation and hot spots in plastic-bonded 1,3,5-triamino-2,4,6-trinitrobenzene (TATB)

TATB (1,3,5-triamino-2,4,6-trinitrobenzene) is a powerful explosive whose dynamical behavior is difficult to study because TATB is so insensitive to initiation by shock waves. We used a tabletop microscope equipped with 0–4.5 km/s laser-launched flyer plates to study shock initiation of TATB, which was fabricated in the form of an array of hundreds of plastic-bonded explosive minicharges (X-TATB = 80% TATB + 20% Sylgard 182 polymer). The 4 ns shocks from the flyer plates were not effective in initiating TATB, but we also developed a two-layer array where flyers first initiated a plastic-bonded PETN (pentaerythritol tetranitrate) charge (X-PETN = 80% PETN + 20% Sylgard), which drove an initiating 25 ns shock into the X-TATB. Thermal emission from shocked X-TATB was used to measure time-dependent temperature profiles with a resolution of 2 ns and to produce high-speed (5 ns) videos. In X-TATB, flyer plates produced 2500–3500 K hot spots and combustion at 2500 K. With X-PETN initiators, X-TATB had 3500–4000 K hot spots and a powerful volume explosion lasting a few nanoseconds. Prospects for producing TATB detonations on a tabletop are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effect of Mg doping on carrier recombination in GaN

Time-resolved photoluminescence measurements have been performed on Mg-doped GaN for Mg concentrations in the low- to mid-10 19 cm -3 . As-grown and annealed (600–675 °C) samples were studied. In the as-grown samples, the nonradiative carrier lifetime was found to be about 200 ps and nearly independent of the Mg concentration. Upon annealing, the carrier lifetimes shorten to ~150 ps but, again, show little dependence on the annealing temperature. The analysis of possible Shockley–Read–Hall recombination centers and their behavior during doping and annealing suggests that the main nonradiative recombination center is the Mg–nitrogen vacancy complex. The weak dependence of the PL decay times on temperature indicates that carrier capture into this center has a very low potential barrier, and the nonradiative recombination dominates even at low temperatures.

36 MATERIALS SCIENCE↗