Abstract: Lithium-ion (Li-ion) batteries that rely on cationic redox reactions are the primary energy source for portable electronics. One pathway toward greater energy density is through the use of Li-rich layered oxides. The capacity of this class of materials (>270 milliampere hours per gram) has been shown to be nested in anionic redox reactions, which are thought to form peroxo-like species. However, the oxygen-oxygen (O-O) bonding pattern has not been observed in previous studies, nor has there been a satisfactory explanation for the irreversible changes that occur during first delithiation. By using Li2IrO3 as a model compound, we visualize the O-O dimers via transmission electron microscopy and neutron diffraction. Our findings establish the fundamental relation between the anionic redox process and the evolution of the O-O bonding in layered oxides.

Abstract: Tailoring the properties of oxide-based nanocomposites is of great importance for a wide range of materials relevant for energy technology. YBa2Cu3O7−δ (YBCO) superconducting thin films containing nanosized BaHfO3 (BHO) particles yield a significant improvement of the magnetic flux pinning properties and a reduced anisotropy of the critical current density. These films were prepared by chemical solution deposition (CSD) on (100) SrTiO3 (STO) substrates yielding critical current densities up to 3.6 MA cm−2 at 77 K and self-field. Transport in-field J c measurements demonstrated a high pinning force maximum of around 6 GN/m3 for a sample annealed at T = 760 °C that has a doping of 12 mol% of BHO. This sample was investigated by scanning transmission electron microscopy (STEM) in combination with electron energy-loss spectroscopy (EELS) yielding strain and spectral maps. Spherical BHO nanoparticles of 15 nm in size were found in the matrix, whereas the particles at the interface were flat. A 2 nm diffusion layer containing Ti was found at the YBCO (BHO)/STO interface. Local lattice deformation mapping at the atomic scale revealed crystal defects induced by the presence of both sorts of BHO nanoparticles, which can act as pinning centers for magnetic flux lines. Two types of local lattice defects were identified and imaged: (i) misfit edge dislocations and (ii) Ba-Cu-Cu-Ba stacking faults (Y-248 intergrowths). The local electronic structure and charge transfer were probed by high energy resolution monochromated electron energy-loss spectroscopy. This technique made it possible to distinguish superconducting from non-superconducting areas in nanocomposite samples with atomic resolution in real space, allowing the identification of local pinning sites on the order of the coherence length of YBCO (~1.5 nm) and the determination of 0.25 nm dislocation cores.

Abstract: Superconducting YBa2Cu3O7-delta (YBCO) films with artificial BaZrO3 (BZO) nanodots were prepared using a chemical solution deposition method involving hybrid solutions composed of trifluoroacetate-based YBCO precursors and reverse micelle stabilized BZO nanoparticle dispersions. Microemulsion-mediated synthesis was used to obtain nano-sized (similar to 12 nm) and mono-dispersed BZO nanoparticles that preserve their features once introduced into the YBCO solution, as revealed by dynamic light scattering. Phase pure, epitaxial YBCO films with randomly oriented BZO nanodots distributed over their whole microstructure were grown from the hybrid solutions on (100) LaAlO3 substrates. The morphology of the YBCO-BZO nanocomposite films was strongly influenced by the amount of nanoparticles incorporated into the system, with contents ranging from 5 to 40 mol%. Scanning electron microscopy showed a high density of isolated second-phase defects consisting of BZO nanodots in the nanocomposite film with 10 mol% of BZO. Furthermore, a direct observation and quantitative analysis of lattice defects in the form of interfacial edge dislocations directly induced by the BZO nanodots was evidenced by transmission electron microscopy. The superconducting properties (77 K) of the YBCO films improved considerably by the presence of such nanodots, which seem to enhance the morphology of the sample and therefore the intergranular critical properties. The incorporation of preformed second-phase defects (here, BZO) during the growth of the superconducting phase is the main innovation of this novel approach for the all-solution based low-cost fabrication of long-length coated conductors.

Abstract: Depending on the Ginzburg-Landau parameter kappa, superconductors can either be fully diamagnetic if kappa < 1/root 2 (type I superconductors) or allow magnetic flux to penetrate through Abrikosov vortices if kappa > 1/root 2 (type II superconductors; refs 1,2). At the Bogomolny critical point, kappa = kappa(c) = 1/root 2, a state that is infinitely degenerate with respect to vortex spatial configurations arises(3,4). Despite in-depth investigations of conventional type I and type II superconductors, a thorough understanding of the magnetic behaviour in the near-Bogomolny critical regime at kappa similar to kappa(c) remains lacking. Here we report that in confined systems the critical regime expands over a finite interval of kappa forming a critical superconducting state. We show that in this state, in a sample with dimensions comparable to the vortex core size, vortices merge into a multi-quanta droplet, which undergoes Rayleigh instability(5) on increasing kappa and decays by emitting single vortices. Superconducting vortices realize Nielsen-Olesen singular solutions of the Abelian Higgs model, which is pervasive in phenomena ranging from quantum electrodynamics to cosmology(6-9). Our study of the transient dynamics of Abrikosov-Nielsen-Olesen vortices in systems with boundaries promises access to non-trivial effects in quantum field theory by means of bench-top laboratory experiments.

Abstract: The main features and the GPU implementation of the MULTEM program are presented and described. This new program performs accurate and fast multislice simulations by including higher order expansion of the multislice solution of the high energy Schrodinger equation, the correct subslicing of the three-dimensional potential and top-bottom surfaces. The program implements different kinds of simulation for CTEM, STEM, ED, PED, CBED, ADF-TEM and ABF-HC with proper treatment of the spatial and temporal incoherences. The multislice approach described here treats the specimen as amorphous material which allows a straightforward implementation of the frozen phonon approximation. The generalized transmission function for each slice is calculated when is needed and then discarded. This allows us to perform large simulations that can include millions of atoms and keep the computer memory requirements to a reasonable level. (C) 2015 Elsevier B.V. All rights reserved.

Abstract: Atomically thin crystals have recently been the focus of attention, in particular, after the synthesis of graphene, a monolayer hexagonal crystal structure of carbon. In this novel material class, the chemically derived graphenes have attracted tremendous interest. It was shown that, although bulk graphite is a chemically inert material, the surface of single layer graphene is rather reactive against individual atoms. So far, synthesis of several graphene derivatives have been reported such as hydrogenated graphene graphane' (CH), fluorographene (CF), and chlorographene (CCl). Moreover, the stability of bromine and iodine covered graphene were predicted using computational tools. Among these derivatives, easy synthesis, insulating electronic behavior and reversibly tunable crystal structure of graphane make this material special for future ultra-thin device applications. This overview surveys structural, electronic, magnetic, vibrational, and mechanical properties of graphane. We also present a detailed overview of research efforts devoted to the computational modeling of graphane and its derivatives. Furthermore recent progress in synthesis techniques and possible applications of graphane are reviewed as well. WIREs Comput Mol Sci 2015, 5:255-272. doi: 10.1002/wcms.1216 For further resources related to this article, please visit the . Conflict of interest: The authors have declared no conflicts of interest for this article.

Abstract: The split-operator technique for wave packet propagation in quantum systems is expanded here to the case of propagatingwave functions describing Schrodinger particles, namely, charge carriers in semiconductor nanostructures within the effective mass approximation, in the presence of Zeeman effect, as well as of Rashba and Dresselhaus spin-orbit interactions. We also demonstrate that simple modifications to the expanded technique allow us to calculate the time evolution of wave packets describing Dirac particles, which are relevant for the study of transport properties in graphene.

Abstract: The present study evaluates effectiveness of up-flow anaerobic sludge blanket (UASB) reactor followed by two post-anaerobic treatment options, namely free-surface, up-flow constructed wetland (FUP-CW) and oxygen-limited anaerobic nitrification/denitrification (OLAND) processes in treating sewage from the peri-urban areas in India receiving illegal industrial infiltrations. The UASB studies yielded robust results towards fluctuating strength of sewage and consistently removed 87-98% chemical oxygen demand (COD) at a hydraulic retention time of 1.5-2 d. The FUP-CW removed 68.5 +/- 13% COD, 68 +/- 3% NH4+-N, 38 +/- 5% PO43--P, 97.6 +/- 5% suspended particles and 97 +/- 13% fecal coliforms. Nutrient removal was found to be limiting in FUP-CW, especially in winter. Nitrogen removal in the OLAND process were 100 times higher than the FUP-CW process. Results show that UASB followed by FUP-CW can be an excellent, decentralized sewage treatment option, except during winter when nutrient removal is limited in FUP-CW. Hence, the study proposes bio-augmentation of FUP-CW with OLAND biomass for overall improvement in the performance of UASB followed by FUP-CW process.

Abstract: We developed a protocol for the immobilization of tyrosinase (Tyr) on the composite of polycyclodextrin polymer (CDP) and carbon nanotubes for the detection of an endocrine disruptor, i.e., butylparaben (BP). The formation of the CDP polymer was characterized by UV-Vis spectrophotometry. The conducting film of cross-linked CDP and carbon nanotubes, displays excellent matrix capabilities for Tyr immobilization. The host-guest chemical reaction ability of CD and the ππ stacking interaction assure the bioactivity of Tyr towards butylparaben. The developed biosensor was characterized electrochemically by electrochemical impedance spectroscopy. The enzyme-substrate kinetic parameters such as the apparent Michaelis-Menten constant (K M app) was measured under saturated substrate concentration. The determination of butylparaben was carried out by using square wave voltammetry over the concentration range of 2.1 to 35.4 μM with a detection limit of 0.1 μM. The fabricated biosensor was successfully applied in real-life cosmetic samples with good recovery ranging from 98.5 to 102.8%.

Abstract: When floating on a two-dimensional surface of superfluid He-4, electrons arrange themselves in two-dimensional crystalline structure known as Wigner crystal. In channels, the boundaries interfere the crystalline order and in case of very narrow channels one observes a quasi-one-dimensional (quasi-1D) Wigner crystal formed by just a few rows of electrons and, ultimately, one row in the “quantum wire” regime. Recently, the “quantum wire” regime was accessed experimentally [D.G. Rees, H. Totsuji, K. Kono, Phys. Rev. Lett. 108, 176801 (2012)] resulting in unusual transport phenomena such as, e.g., oscillations in the electron conductance. Using molecular dynamics simulations, we study the nonlinear transport of electrons in channels with various types of constrictions: single and multiple symmetric and asymmetric geometrical constrictions with varying width and length, and saddle-point-type potentials with varying gate voltage. In particular, we analyze the average particle velocity of the particles and the corresponding electron current versus the driving force or the gate voltage. We have revealed a significant difference in the dynamics for long and short constrictions: The oscillations of the average velocity of the particles for the systems with short constrictions exhibit a clear correlation with the transitions between the states with different numbers of rows of particles; on the other hand, for the systems with longer constrictions these oscillations are suppressed. The obtained results qualitatively agree with the experimental observations. Next, we propose a FET-like structure that consists of a channel with asymmetric constrictions. We show that applying a transverse bias results either in increase of the average particle velocity or in its suppression thus allowing a flexible control tool over the electron transport. The advantage of the asymmetric FET is that it does not have a gate and it allows an easy control of relatively large electron flow. Furthermore, the asymmetric device can be used for rectification of an ac-driven electron flow. Our results bring important insights into the dynamics of electrons floating on the surface of superfluid He-4 in channels with constrictions and allow the effective control over the electron transport.

Abstract: Ag nanocluster-doped glasses have been prepared by a conventional melt-quenching method. The effect of melt temperature and dwell time on the formation of Ag nanoclusters and Ag nanoparticles in simple host oxyfluoride glasses has been studied. The increase of melt temperature and dwell time results in the dissolution of Ag nanoparticles and substantial red-shift of absorption and photoluminescence spectra of the prepared glasses. The quantum yield of the glasses is similar to 5% and does not depend on melt temperature and dwell time. The prepared glasses may be used as red phosphors or down-conversion layers for solar-cells.

Abstract: Iron (Fe) sources available for plants in the rhizospheric solution are mainly a mixture of complexes between Fe and organic ligands, including phytosiderophores (PS) and water-extractable humic substances (WEHS). In comparison with the other Fe sources, Fe-WEHS are more efficiently used by plants, and experimental evidences show that Fe translocation contributes to this better response. On the other hand, very little is known on the mechanisms involved in Fe allocation in leaves. In this work, physiological and molecular processes involved in Fe distribution in leaves of Fe-deficient Cucumis sativus supplied with Fe-PS or Fe-WEHS up to 5days were studied combining different techniques, such as radiochemical experiments, synchrotron micro X-ray fluorescence, real-time reverse transcription polymerase chain reaction and in situ hybridization. In Fe-WEHS-fed plants, Fe was rapidly (1day) allocated into the leaf veins, and after 5days, Fe was completely transferred into interveinal cells; moreover, the amount of accumulated Fe was much higher than with Fe-PS. This redistribution in Fe-WEHS plants was associated with an upregulation of genes encoding a ferric(III)-chelate reductase (FRO), a Fe2+ transporter (IRT1) and a natural resistance-associated macrophage protein (NRAMP). The localization of FRO and IRT1 transcripts next to the midveins, beside that of NRAMP in the interveinal area, may suggest a rapid and efficient response induced by the presence of Fe-WEHS in the extra-radical solution for the allocation in leaves of high amounts of Fe. In conclusion, Fe is more efficiently used when chelated to WEHS than PS and seems to involve Fe distribution and gene regulation of Fe acquisition mechanisms operating in leaves.

Abstract: The soil at industrial sites is frequently characterized by very heterogeneous properties, which are often related to physical disturbance and contamination. A conventional approach to characterize the soil, with only a limited number of invasive observations, fails to capture the full extent of soil heterogeneity. Proximal soil sensing provides efficient tools to record spatially dense soil information. Nevertheless, because the output of most sensors is affected by more than one soil property, the simultaneous characterization of different soil properties requires the use of multiple sensors. Here, we apply multi-receiver electromagnetic induction (EMI) and stepped frequency ground penetrating radar (GPR) to survey a former gasworks site in a seaport area of Belgium. We used the EMI and GPR sensors in a motorized system to obtain densely sampled measurements of apparent electrical conductivity, apparent magnetic susceptibility and contrasts in relative dielectric permittivity. Our study shows that the sensors give detailed information on the variation in these electromagnetic soil properties. Interpretation of the variation in terms of the stratification of the soil was hampered by localized anthropogenic disturbances. However, the sensors provided complementary information that enabled the identification, discrimination and accurate location of several of these localized disturbances, including underground utility services such as electric cables, buried structures such as the remains of foundations and contamination by salts. Because these represent typical targets in industrial site investigation, we conclude that multi-receiver EMI and stepped frequency GPR provide a useful set of tools to expedite the investigation of industrial sites.