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21.
The relaxation and the thermal vibrations of the NaF(100) surface are investigated in the temperature range between 25 K and 230 K by means of low-energy electron diffraction (LEED) and a subsequent I(V) structure analysis based on the tensor LEED approach (TLEED). According to the experiments, the NaF(100) surface is not significantly relaxed and has the ideal truncated bulk structure. The thermal vibrational amplitudes of the ions in the topmost layer are significantly enhanced compared to the bulk by a factor of 1.35 ± 0.15 and are equal within the error-bars for Na+ and F? ions. Moreover, the relaxation and the dynamics of the NaF(100) surface are investigated using periodic density functional theory (DFT) calculations using pseudopotentials. In agreement with the experimental findings, the calculated relaxation of the NaF(100) surface is weak with static shifts of the ions of 0.01 Å to 0.02 Å. In the topmost layer, the Na+ ions are predicted to be slightly inward shifted, whereas the F? ions are outward shifted, in accordance to predictions of previous shell-model calculations. A Born Oppenheimer molecular dynamics (BO-MD) simulation of the dynamics at the NaF(100) surface leads to a smaller enhancement of thermal motions of the ions at the surface compared to the experiment. 相似文献
22.
William H. Perman Pratip Bhattacharya Jochen Leupold Alexander P. Lin Kent C. Harris Valerie A. Norton Jan-Bernd Hövener Brian D. Ross 《Magnetic resonance imaging》2010
Purpose
The goal of this work was to develop a fast 3D chemical shift imaging technique for the noninvasive measurement of hyperpolarized 13C-labeled substrates and metabolic products at low concentration.Materials and Methods
Multiple echo 3D balanced steady state magnetic resonance imaging (ME-3DbSSFP) was performed in vitro on a syringe containing hyperpolarized [1,3,3-2H3; 1-13C]2-hydroxyethylpropionate (HEP) adjacent to a 13C-enriched acetate phantom, and in vivo on a rat before and after intravenous injection of hyperpolarized HEP at 1.5 T. Chemical shift images of the hyperpolarized HEP were derived from the multiple echo data by Fourier transformation along the echoes on a voxel by voxel basis for each slice of the 3D data set.Results
ME-3DbSSFP imaging was able to provide chemical shift images of hyperpolarized HEP in vitro, and in a rat with isotropic 7-mm spatial resolution, 93 Hz spectral resolution and 16-s temporal resolution for a period greater than 45 s.Conclusion
Multiple echo 3D bSSFP imaging can provide chemical shift images of hyperpolarized 13C-labeled compounds in vivo with relatively high spatial resolution and moderate spectral resolution. The increased signal-to-noise ratio of this 3D technique will enable the detection of hyperpolarized 13C-labeled metabolites at lower concentrations as compared to a 2D technique. 相似文献23.
Micro- and nanotubes of an amorphous carbon nitride material were synthesized by metathesis reactions between cyanuric chloride (C3N3Cl3) and different nitrogen sources, such as Li2(CN2) or Li3(BN2). The intermediate formation of needle-shaped crystals of N(C3N3Cl2)3 was always observed in our reactions, and investigated with respect to their role as a template in the formation of tubes. Chemical analyses of the micro- and nanotubes reveal carbon to nitrogen ratios near 3:4, consistent with the suspected material C3N4. Synthesized carbon nitride materials were thermally stable up to 600 °C in inert atmosphere. They were inspected by a number of physical measurements, mainly using TEM, EDX and IR investigations. 相似文献
24.
Lortz R Wang Y Demuer A Böttger PH Bergk B Zwicknagl G Nakazawa Y Wosnitza J 《Physical review letters》2007,99(18):187002
The specific heat of the layered organic superconductor kappa-(BEDT-TTF)(2)Cu(NCS)(2), where BEDT-TTF is bisethylenedithio-tetrathiafulvalene, has been studied in magnetic fields up to 28 T applied perpendicular and parallel to the superconducting layers. In parallel fields above 21 T, the superconducting transition becomes first order, which signals that the Pauli-limiting field is reached. Instead of saturating at this field value, the upper-critical-field increases sharply and a second first-order transition line appears within the superconducting phase. Our results give strong evidence that the phase, which separates the homogeneous superconducting state from the normal state is a realization of a Fulde-Ferrell-Larkin-Ovchinnikov state. 相似文献
25.
Jochen Szangolies 《Foundations of Physics》2018,48(12):1669-1697
In-principle restrictions on the amount of information that can be gathered about a system have been proposed as a foundational principle in several recent reconstructions of the formalism of quantum mechanics. However, it seems unclear precisely why one should be thus restricted. We investigate the notion of paradoxical self-reference as a possible origin of such epistemic horizons by means of a fixed-point theorem in Cartesian closed categories due to Lawvere that illuminates and unifies the different perspectives on self-reference. 相似文献
26.
Paulo Debiagi Coskun Yildiz Marcel Richter Jochen Ströhle Bernd Epple Tiziano Faravelli Christian Hasse 《Proceedings of the Combustion Institute》2021,38(3):4053-4061
Coal combustion releases elevated amounts of pollutants to the atmosphere including SOX. During the pyrolysis step, sulfur present in the coal is released to the gas phase as many different chemical species such as H2S, COS, SO2, CS2, thiols and larger tars, also called SOX precursors, as they form SOX during combustion. Understanding the sulfur release process is crucial to the development of reliable kinetic models, which support the design of improved reactors for cleaner coal conversion processes. Sulfur release from two bituminous coals, Colombian hard coal (K1) and American high sulfur coal (U2), were studied in the present work. Low heating rate (LHR) experiments were performed in a thermogravimetric analyzer coupled with mass spectrometry (TG-MS), allowing to track the mass loss and the evolution of many volatile species (CO, CO2, CH4, SO2, H2S, COS, HCl and H2O). High heating rate (HHR) experiments were performed in an entrained flow reactor (drop-tube reactor – DTR), coupled with MS and nondispersive infrared sensor (NDIR). HHR experiments were complemented with CFD simulation of the multidimentional reacting flow field. A kinetic model of coal pyrolysis is employed to reproduce the experiments allowing a comprehensive assessment of the process. The suitability of this model is confirmed for LHR. The combination of HHR experiments with CFD simulations and kinetic modeling revealed the complexity of sulfur chemistry in coal combustion and allowed to better understand of the individual phenomena resulting in the formation of the different SOX precursors. LHR and HHR operating conditions lead to different distribution of sulfur species released, highly-dependent on the gas-phase temperature and residence time. Higher retention of total sulfur in char is observed at LHR (63%) when compared to HHR (37–44%), at 1273 K. These data support the development of reliable models with improved predictability. 相似文献
27.
28.
Jochen Schölhammer Brigitte Baretzky Wolfgang Gust Eric Mittemeijer Boris Straumal 《Interface Science》2001,9(1-2):43-53
The atomic force microscopy (AFM) was used to study the grain boundary (GB) groove profiles far away from the melting temperature T
m. It is shown that AFM allows one to measure the temperature dependence of the GB energy in a rather broad temperature interval (from 0.85 T
m to T
m). The GB energy and GB segregation of Bi were measured at 1123 K in the interval of the Bi bulk concentration x
v
Bi from 5 to 140 ppm Bi. The transition from monolayer to multilayer adsorption is observed for the 19a GB at 1123 K and x
v
Bi = 60 at. ppm Bi. At the same point (1123 K and x
v
Bi = 60 at. ppm Bi) a discontinuity of the first derivative of the GB energy is observed. These features were explained using the model of GB prewetting phase transformation developed previously. 相似文献
29.
Patrick Homenya Markus Messerschmidt Muhammad Nawaz Tahir Victor Martinez Yajun Cheng Jochen S. Gutmann Michael Klein Stefan Jung Morris Wolff Reza Saadat Driss Nariaki Roman Bo?a G?star Klingelh?fer Wolfgang Tremel Franz Renz 《Hyperfine Interactions》2012,205(1-3):63-67
The nonanuclear coordination compound [MoIV{(CN)FeIII(3-methyl-saldptn)}8]Cl4 exhibits multiple spin transitions (3-methyl-saldptn = N,N′-bis(3′′-methyl-2′′-hydroxy-benzyliden)-1,7-diamino-4-azaheptane). This spin crossover cluster is bound via a self-assembled monolayer onto a two dimensional array gold surface. M?ssbauer spectroscopy indicates that the thermally and optically induced spin crossover of the compound is maintained. Thereby, the foundation for its potential practical application (e.g. in the field of information storage) was laid. 相似文献
30.