Fast detectors employed at third‐generation synchrotrons have reduced collection times significantly and require the optimization of commercial as well as customized software packages for data reduction and analysis. In this paper a procedure to collect, process and analyze single‐crystal data sets collected at high pressure at the Extreme Conditions beamline (P02.2) at PETRA III, DESY, is presented. A new data image format called `Esperanto' is introduced that is supported by the commercial software package CrysAlisPro (Agilent Technologies UK Ltd). The new format acts as a vehicle to transform the most common area‐detector data formats via a translator software. Such a conversion tool has been developed and converts tiff data collected on a Perkin Elmer detector, as well as data collected on a MAR345/555, to be imported into the CrysAlisPro software. In order to demonstrate the validity of the new approach, a complete structure refinement of boron‐mullite (Al5BO9) collected at a pressure of 19.4 (2) GPa is presented. Details pertaining to the data collections and refinements of B‐mullite are presented. 相似文献
Due to the broad scattering spectral profiles, localized surface plasmon resonances (LSPRs) of Pd nanoparticles have low resolution and limited sensitivity for hydrogen detection. In this work, we use a simple light‐irradiation method to demonstrate that free‐space light can be efficiently coupled into and from the microfiber whispering‐gallery modes (WGMs) by the Pd nanoantennas. The nanoantenna–microfiber cavity system provides strong intermodal coupling between LSPRs and WGMs, and induces significant modulation of the scattering spectra. A measured full width at half‐maximum of 3.2 nm at 622.7 nm is obtained, which is the narrowest in Pd nanoparticle‐based LSPR structures reported up to now. The ultranarrow resonances offer enhanced sensitivity to hydrogen gas detection with a figure of merit reaching ∼2.22. Other advantages of the Pd nanoantenna–microfiber cavity system including independence of precise alignment of excitation light, large tunability of the resonant wavelengths, easy and low‐cost fabrication of the system, have also been demonstrated.
Excited‐state intermolecular or intramolecular proton transfer (ESIPT) reaction has important potential applications in biological probes. In this paper, the effect of benzo‐annelation on intermolecular hydrogen bond and proton transfer reaction of the 2‐methyl‐3‐hydroxy‐4(1H)‐quinolone (MQ) dye in methanol solvent is investigated by the density functional theory and time‐dependent density functional theory approaches. Both the primary structure parameters and infrared vibrational spectra analysis of MQ and its benzo‐analogue 2‐methyl‐3‐hydroxy‐4(1H)‐benzo‐quinolone (MBQ) show that the intermolecular hydrogen bond O1―H2?O3 significantly strengthens in the excited state, whereas another intermolecular hydrogen bond O3―H4?O5 weakens slightly. Simulated electron absorption and fluorescence spectra are agreement with the experimental data. The noncovalent interaction analysis displays that the intermolecular hydrogen bonds of MQ are obviously stronger than that of MBQ. Additionally, the energy profile analysis via the proton transfer reaction pathway illustrates that the ESIPT reaction of MBQ is relatively harder than that of MQ. Therefore, the effect of benzo‐annelation of the MQ dye weakens the intermolecular hydrogen bond and relatively inhibits the proton transfer reaction. 相似文献
Compton scattering is one of the most promising probes for quantitating Li under in operando conditions, since high‐energy X‐rays, which have high penetration power, are used as the incident beam and the Compton‐scattered energy spectrum has specific line‐shapes for each element. An in operando quantitation method to determine the Li composition in electrodes has been developed by using line‐shape (S‐parameter) analysis of the Compton‐scattered energy spectrum. In this study, S‐parameter analysis has been applied to a commercial coin cell Li‐ion rechargeable battery and the variation of the S‐parameters during the charge/discharge cycle at the positive and negative electrodes has been obtained. By using calibration curves for Li composition in the electrodes, the change in Li composition of the positive and negative electrodes has been determined using the S‐parameters simultaneously. 相似文献
The emission spectra of C2(d3Πg–a3Πu), CH(A2Δ–X2Π), and CH(B2Σ–X2Π) bands are analysed to measure rotational Trot, vibrational Tvib, and gas temperature Tg from Ar/C2H2 (5–20% C2H2) microwave‐induced plasma (MIP). In case when helium and hydrogen are used in the gas mixture instead of argon, no significant change in Trot is noticed. Both studied temperatures are insensitive in terms of the C2H2 percentage. From CH(0–0, A2Δ–X2Π) band R2 branch lines, two Trot (Trot ~ 520–580 K for J′ = 3–9 and Trot ~ 1,700–1,800 K for J′ = 10–17) are determined. The lower Trot equals the Tg (500–700 K) measured from C2 bands in this study. The H2 Fulcher‐α diagonal bands are recorded as well in the H2/C2H2 mixtures and Trot~750–900 K of the H2 ground state measured. Tvib ~ 6,000 K in Ar/C2H2 MIP is calculated from the integral intensity ratio of C2(2,1) and C2(3,2) bands. 相似文献
This paper describes an experiment design based on numerical simulations to measure the equation‐of‐state properties of high‐energy‐density (HED) matter using intense particle beams. The simulations are performed using a 2D hydrodynamic computer code, BIG2, while the beam parameters are considered to match the Facility for Antiprotons and Ion Research beam. This study has shown that in such experiments one can generate different phases of HED lead. Similar calculations are planned for other materials. 相似文献
Dramatic technical progress seen over the past decade now allows the plastic properties of materials to be investigated under extreme pressure and temperature conditions. Coupling of high‐pressure apparatuses with synchrotron radiation significantly improves the quantification of differential stress and specimen textures from X‐ray diffraction data, as well as specimen strains and strain rates by radiography. This contribution briefly reviews the recent developments in the field and describes state‐of‐the‐art extreme‐pressure deformation devices and analytical techniques available today. The focus here is on apparatuses promoting deformation at pressures largely in excess of 3 GPa, namely the diamond anvil cell, the deformation‐DIA apparatus and the rotational Drickamer apparatus, as well as on the methods used to carry out controlled deformation experiments while quantifying X‐ray data in terms of materials rheological parameters. It is shown that these new techniques open the new field of in situ investigation of materials rheology at extreme conditions, which already finds multiple fundamental applications in the understanding of the dynamics of Earth‐like planet interior. 相似文献
This paper describes the design, construction and implementation of a relatively large controlled‐atmosphere cell and furnace arrangement. The purpose of this equipment is to facilitate the in situ characterization of materials used in molten salt electrowinning cells, using high‐energy X‐ray scattering techniques such as synchrotron‐based energy‐dispersive X‐ray diffraction. The applicability of this equipment is demonstrated by quantitative measurements of the phase composition of a model inert anode material, which were taken during an in situ study of an operational Fray–Farthing–Chen Cambridge electrowinning cell, featuring molten CaCl2 as the electrolyte. The feasibility of adapting the cell design to investigate materials in other high‐temperature environments is also discussed. 相似文献