A Yolk-Shell-Structured FePO 4 Cathode for High-Rate and Long-Cycling Sodium-Ion Batteries
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99 GENERAL AND MISCELLANEOUS↗
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Structure and enzymatic characterization of CelD endoglucanase from the anaerobic fungus Piromyces finnis
Anaerobic fungi found in the guts of large herbivores are prolific biomass degraders whose genomes harbor a wealth of carbohydrate-active enzymes (CAZymes), of which only a handful are structurally or biochemically characterized. Here, we report the structure and kinetic rate parameters for a glycoside hydrolase (GH) family 5 subfamily 4 enzyme (CelD) from Piromyces finnis, a modular, cellulosome-incorporated endoglucanase that possesses three GH5 domains followed by two C-terminal fungal dockerin domains (double dockerin). We present the crystal structures of an apo wild-type CelD GH5 catalytic domain and its inactive E154A mutant in complex with cellotriose at 2.5 and 1.8 Å resolution, respectively, finding the CelD GH5 catalytic domain adopts the (β/α) 8 -barrel fold common to many GH5 enzymes. Structural superimposition of the apo wild-type structure with the E154A mutant-cellotriose complex supports a catalytic mechanism in which the E154 carboxylate side chain acts as an acid/base and E278 acts as a complementary nucleophile. Further analysis of the cellotriose binding pocket highlights a binding groove lined with conserved aromatic amino acids that when docked with larger cellulose oligomers is capable of binding seven glucose units and accommodating branched glucan substrates. Activity analyses confirm P. finnis CelD can hydrolyze mixed linkage glucan and xyloglucan, as well as carboxymethylcellulose (CMC). Measured kinetic parameters show the P. finnis CelD GH5 catalytic domain has CMC endoglucanase activity comparable to other fungal endoglucanases with k cat = 6.0 ± 0.6 s –1 and K m = 7.6 ± 2.1 g/L CMC. Enzyme kinetics were unperturbed by the addition or removal of the native C-terminal dockerin domains as well as the addition of a non-native N-terminal dockerin, suggesting strict modularity among the domains of CelD.
59 BASIC BIOLOGICAL SCIENCES↗
Localized orientation gradients in additively manufactured stainless steel 316H structures
The high solidification rates during additive manufacturing cause highly localized thermal and strain gradients. The effect of these gradients on the evolution of local orientation misorientations within a grain is not well understood. In this study, stainless steel 316H parts were fabricated via laser powder bed fusion using three different energy densities: 43, 71, and 135 J/mm 3 . Electron backscatter diffraction showed that the maximum misorientations of the grains can be up to 25° along the build direction. Misorientation gradients (RM g ) within grains are process-dependent and can change from 0.036°/μm to 0.015°/μm with increased volumetric energy densities. In conclusion, the characterized misorientation gradients are an indication of the level of dislocations and, to an extent, the plastic deformation resulting from the rapid solidification during laser powder bed fusion.
316H↗
Meteoroid damage to filamentary structures
Micrometeoroid impact fracture rates in wire, flat tapes, and thin-walled hollow tubes
WIRE↗
Effects of stratospheric lapse rate on numerically simulated thunderstorm cloud top structure
The study of overshooting midlatitude severe thunderstorm tops has led to the detection of some intriguing patterns. This paper provides a summary of an investigation of the effects of stratospheric stability on thunderstorm cloud top structure, taking into account the utilization of a fully three-dimensional (3D) anelastic model discussed by Schlesinger (1975, 1978, 1984). The layout of model experiments is discussed, giving attention to initial environmental soundings, and initial forcing. The time variation of the vertical velocity extreme is examined, and a description of the mature storm structure is presented. Constant-altitude plane views throughout storm depth are considered along with cloud top height fields. With the stratospheric lapse, the warm region is small and breaks down into separate spots with secondary cold spots downshear of them.
Schlesinger, R. E.↗
Effects of stratospheric lapse rate on numerically simulated thunderstorm cloud top structure
The three-dimensional anelastic model of Schlesinger (1975, 1978, 1984) is utilized to study the effects of stratospheric stability on thunderstorm cloud top structure. Three experiments were conducted; in the first the stratosphere is assumed isothermal, in the second test there is a temperature lapse of 3 K/km, and in the third case there is a 3 K/km inversion. Time variations of vertical velocity, mature storm structure, and cloud top are examined. It is observed that the cloud summit height is lowered as stratospheric stability increases, a cloud-top thermal couplet occurs in all cases, the cold region has a U or V shape, and there is a height minimum in the warm regions.
Schlesinger, Robert E.↗
Three‐dimensional structure of the Martian nightside ionosphere: Predicted rates of impact ionization from Mars Global Surveyor magnetometer and electron reflectometer measurements of precipitating electrons
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Robert J. Lillis↗
Combustion of Metals in Reduced-Gravity and Extra Terrestrial Environments
The combustion of metals is a field with important practical applications in rocket propellants, high-temperature flames, and material synthesis. Also, the safe operation of metal containers in high-pressure oxygen systems and with cryogenic fuels and oxidizers remains an important concern in industry. The increasing use of metallic components in spacecraft and space structures has also raised concerns about their flammability properties and fire suppression mechanisms. In addition, recent efforts to embark on unmanned and manned planetary exploration, such as on Mars, have also renewed the interest in metal/carbon-dioxide combustion as an effective in situ resource utilization technology. In spite of these practical applications, the understanding of the combustion properties of metals remains far behind that of the most commonly used fuels such as hydrocarbons. The lack of understanding is due to the many problems unique to metal- oxidizer reactions such as: low-temperature surface oxidation prior to ignition, heterogeneous reactions, very high combustion temperatures, product condensation, high emissivity of products, and multi-phase interactions. Very few analytical models (all neglecting the influence of gravity) have been developed to predict the burning characteristics and the flame structure details. Several experimental studies attempting to validate these models have used small metal particles to recreate gravity-free conditions. The high emissivity of the flames, rapid reaction, and intermittent explosions experienced by these particles have made the gathering of any useful information on burning rates and flame structure very difficult. The use of a reduced gravity environment is needed to clarify some of the complex interactions among the phenomena described above. First, the elimination of the intrusive buoyant flows that plague all combustion phenomena is of paramount importance in metal reactions due to the much higher temperatures reached during combustion. Second, a low-gravity environment is absolutely essential to remove the destructive effect of gravity on the shape of a molten metal droplet in order to study a spherically symmetric condition with large bulk samples. The larger size of the spherical metal droplet and the longer burning times available in reduced gravity extend the spatial and temporal dimensions to permit careful probing of the flame structure and dynamics. Third, the influence of the radiative heat transfer from the solid oxides can be studied more carefully by generating a stagnant spherical shell of condensed products undisturbed by buoyancy.
Branch, M.C.↗
Earth-abundant Li-ion cathode materials with nanoengineered microstructures
Manganese-based materials have tremendous potential to become the next-generation lithium-ion cathode as they are Earth abundant, low cost and stable. Here we show how the mobility of manganese cations can be used to obtain a unique nanosized microstructure in large-particle-sized cathode materials with enhanced electrochemical properties. By combining atomic-resolution scanning transmission electron microscopy, four-dimensional scanning electron nanodiffraction and in situ X-ray diffraction, we show that when a partially delithiated, high-manganese-content, disordered rocksalt cathode is slightly heated, it forms a nanomosaic of partially ordered spinel domains of 3–7 nm in size, which impinge on each other at antiphase boundaries. The short coherence length of these domains removes the detrimental two-phase lithiation reaction present near 3 V in a regular spinel and turns it into a solid solution. This nanodomain structure enables good rate performance and delivers 200 mAh g –1 discharge capacity in a (partially) disordered material with an average primary particle size of ~5 µm. The work not only expands the synthesis strategies available for developing high-performance Earth-abundant manganese-based cathodes but also offers structural insights into the ability to nanoengineer spinel-like phases.
36 MATERIALS SCIENCE↗
Shear sensitive monomer-polymer laminate structure and method of using same
Monomer cholesteric liquid crystals have helical structures which result in a phenomenon known as selective reflection, wherein incident white light is reflected in such a way that its wavelength is governed by the instantaneous pitch of the helix structure. The pitch is dependent on temperature and external stress fields. It is possible to use such monomers in flow visualization and temperature measurement. However, the required thin layers of these monomers are quickly washed away by a flow, making their application time dependent for a given flow rate. The laminate structure according to the present invention comprises a liquid crystal polymer substrate attached to a test surface of an article. A light absorbing coating is applied to the substrate and is thin enough to permit bonding steric interaction between the liquid crystal polymer substrate and an overlying liquid crystal monomer thin film. Light is directed through and reflected by the liquid crystal monomer thin film and unreflected light is absorbed by the underlying coating. The wavelength of the reflected light is indicative of the shear stress experienced by the test surface. Novel aspects of the invention include its firm bonding of a liquid crystal monomer to a model and its use of a coating to reduce interference from light unreflected by the monomer helical structure.
Singh, Jag J.↗
F-region enhancements induced by solar flares
ATS-6 total electron content (NT) observations during solar flares exhibit four types of response: (1) a sudden increase in NT (SITEC) for about 2 min with several maxima in growth rate, then a maximum or a distinct slowing in growth, followed by a slow smooth increase to a flat peak, and finally a slow decay in NT; (2) a SITEC that occurs during ionospheric storms, where NT decays abruptly after the first maximum; (3) slow enhancements devoid of distinct impulsive structure in growth rate; and (4) no distinct response in NT, even for relatively large soft X-ray flares. Flare-induced increases in NT are dominated by low-loss F2 ionization produced by 90-911-A emission. The impulsive flare component is relatively intense in the 90-911-A range, but is short lived and weak for flares near the edge of the visible solar disk and for certain slow flares. The impulsive flare component produces the rapid rise, the sharp maxima in growth rate, and the first maximum in SITECs. The slow flare components are strong in the 1-90-A range but relatively weak in the 90-911-A range and accumulatively contribute to the second maximum in type 1 and 3 events, except during storms when F2 loss rates are abnormally high in type 2 events.
Donnelly, R. F.↗
Gas-Phase Reaction Pathways and Rate Coefficients for the Dichlorosilane-Hydrogen and Trichlorosilane-Hydrogen Systems
As part of NASA Ames Research Center's Integrated Process Team on Device/Process Modeling and Nanotechnology our goal is to create/contribute to a gas-phase chemical database for use in modeling microelectronics devices. In particular, we use ab initio methods to determine chemical reaction pathways and to evaluate reaction rate coefficients. Our initial studies concern reactions involved in the dichlorosilane-hydrogen (SiCl2H2--H2) and trichlorosilane-hydrogen (SiCl2H-H2) systems. Reactant, saddle point (transition state), and product geometries and their vibrational harmonic frequencies are determined using the complete-active-space self-consistent-field (CASSCF) electronic structure method with the correlation consistent polarized valence double-zeta basis set (cc-pVDZ). Reaction pathways are constructed by following the imaginary frequency mode of the saddle point to both the reactant and product. Accurate energetics are determined using the singles and doubles coupled-cluster method that includes a perturbational estimate of the effects of connected triple excitations (CCSD(T)) extrapolated to the complete basis set limit. Using the data from the electronic structure calculations, reaction rate coefficients are obtained using conventional and variational transition state and RRKM theories.
Dateo, Christopher E.↗
Verification and validation of linear gyrokinetic and kinetic-MHD simulations for internal kink instability in DIII-D tokamak
Here, verification and linear validation of the internal kink instability in tokamak have been performed for both gyrokinetic (GTC) and kinetic-MHD codes (GAM-solver, M3D-C1-K, NOVA, XTOR-K). Using realistic magnetic geometry and plasma profiles from the same equilibrium reconstruction of the DIII-D shot #141216, these codes exhibit excellent agreement for the growth rate and mode structure of the internal kink mode when all kinetic effects are suppressed. The simulated radial mode structures, obtained from linear simulations, are in reasonable agreement with the normalised electron cyclotron emission measurement after adjusting, within the experimental uncertainty, the safety factor q = 1 flux-surface location in the equilibrium reconstruction. Compressible magnetic perturbations strongly destabilize the kink, while poloidal variations of the equilibrium current density reduce the growth rate of the kink. Furthermore, kinetic effects of thermal ions are found to decrease the kink growth rate in kinetic-MHD simulations, but increase the kink growth rate in gyrokinetic simulations, due to the additional drive of the ion temperature gradient and parallel electric field. Kinetic thermal electrons are found to have negligible effects on the internal kink instability.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Contact patterns in wild pigs ( Sus scrofa ) from GPS tracking reveal spatial and temporal dynamics of social behaviour
Wild pig ( Sus scrofa Linnaeus, 1758) social behaviour affects disease transmission and landscape-level population management. Recent research has incorporated analysis of social structure to better understand the risk of disease transmission in wild pigs, although the relationship between overall social structure of wild pigs remains unclear. Here, we seek to improve understanding of the spatial and temporal dynamics of wild pig social structure and contact rates to better inform management strategies. Using GPS tracking data, we measured home range overlap, and estimated contact rates of wild pigs at four study sites in the southern USA to identify pairwise social associations (i.e., contacts) based on synchronous movement. Contact rate was strongly associated with home range overlap, but exhibited substantial variation, especially at moderate levels of home range overlap. We found that female–female dyads had higher contact rates and longer duration phases of social association compared to female–male and male–male dyads. We found male–male dyads tended to experience social associations farther from their home range centers than female–female or female–male dyads. Social associations between wild pig dyads are highly dynamic in their spatial and temporal structure. Further, dyads with strong social associations still experience substantial time apart. Our findings highlight the challenges of predicting spatial and social associations in wild pig social pairs due to their dynamic social structure over space and time.
McIlraith, Jack R.↗
Tunable Pseudocapacitive Intercalation of Chloroaluminate Anions into Graphite Electrodes for Rechargeable Aluminum Batteries
Rechargeable aluminum-graphite batteries using chloroaluminate-containing electrolytes have been the focus of significant research, particularly due to their high-rate capabilities. Engineered graphite electrodes have been shown to exhibit supercapacitor-like rate performance, despite the fact they store charge via the electrochemical intercalation of polyatomic AlCl4− anions. However, the origins of such rate capabilities are not well understood. Here, using electrochemical techniques, we disentangle quantitatively the diffusion-limited Faradaic, pseudocapacitive, and capacitive contributions to charge storage, revealing that AlCl4− anions intercalate into graphite with significant pseudocapacitive characteristics due to low ion diffusion limitations. Pristine and mildly exfoliated graphites are compared, where exfoliation resulted in significantly higher pseudocapacitive AlCl4− intercalation at the highest potential redox pair as well as higher galvanostatic capacity retention at faster discharge rates. The relationships between graphite structure, ion mass transport, and the overall rate of electrochemical AlCl4− intercalation are discussed. Ion diffusion within the electrolyte phase of the porous electrode is shown to play a key role in controlling the rate of intercalation at higher potentials and faster rates, which can be enhanced by reducing electrode tortuosity. The results establish that chloroaluminate anion intercalation into graphite exhibits non-diffusion-limited pseudocapacitive contributions that are tunable by modifying the graphite structure.
Jeffrey H. Xu↗
Radiation-Controlled, Opposed-Flow Flame Spread in a Microgravity Environment
The effects of surface and gas-phase radiation on the rate and the structure of laminar flame spread over thin fuels are investigated using a flame-spread model which consists of the continuity, momentum, species, and energy equations in the gas and the continuity and energy equations in the solid. Numerical calculations, complemented by scaling arguments, show that, at high velocities of the oxidizer flow, radiation effects are unimportant; the spread rate decreases with increasing opposing velocity due to finite-rate gas-phase kinetics. However, radiation becomes progressively important when the opposing velocity is below a certain value: the flame cools, shrinks in size, and its spread rate falls sharply with decreasing opposing velocity.
Bhattacharjee, Subrata↗
Time-Resolved Structural Kinetics of an Organic Mixed Ionic–Electronic Conductor
The structure and packing of organic mixed ionic–electronic conductors have an especially significant effect on transport properties. In operating devices, this structure is not fixed but is responsive to changes in electrochemical potential, ion intercalation, and solvent swelling. Toward this end, the steady-state and transient structure of the model organic mixed conductor, poly(3,4-ethylenedioxythiophene) polystyrene sulfonate (PEDOT:PSS), is characterized using multimodal time-resolved operando techniques. Steady-state operando X-ray scattering reveals a doping-induced lamellar expansion of 1.6 Å followed by 0.4 Å relaxation at high doping levels. Time-resolved operando X-ray scattering reveals asymmetric rates of lamellar structural change during doping and dedoping that do not directly depend on potential or charging transients. Further, time-resolved spectroscopy establishes a link between structural transients and the complex kinetics of electronic charge carrier subpopulations, in particular the polaron–bipolaron equilibrium. These findings provide insight into the factors limiting the response time of organic mixed-conductor-based devices, and present the first real-time observation of the structural changes during doping and dedoping of a conjugated polymer system via X-ray scattering.
36 MATERIALS SCIENCE↗
Inference of 3-dimensional structure underlying large-scale coronal events observed by Yohkoh and Ulysses
The Yohkoh/SXT images provide full-disk coverage of the solar corona, usually extending before and after one of the large-scale eruptive events that occur in the polar crown These produce large arcades of X-ray loops, often with a cusp-shaped coronal extension, and are known to be associated with coronal mass ejections. The Yohkoh prototype of such events occurred 12 Nov. 1991. This allows us to determine heights from the apparent rotation rates of these structures. In comparison v with magnetic-field extrapolations from Wilcox Solar Observatory. use use this tool to infer the three dimensional structure of the corona in particular cases: 24 Jan. 1992, 24 Feb. 1993, 14 Apr. 1994, and 13 Nov. 1994. The last event is a long-duration flare event.
Slater, G. L.↗