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41.
Stierle A Kasper N Dosch H Lundgren E Gustafson J Mikkelsen A Andersen JN 《The Journal of chemical physics》2005,122(4):44706
The oxidation of Pd(100) and the formation of PdO was studied in situ using surface x-ray diffraction. A bulklike, epitaxial PdO film is formed at oxygen partial pressures beyond 1 mbar and sample temperatures exceeding 650 K. The main orientation is PdO(001)/Pd(001), based upon bulk reflections from the PdO film. By comparing with measurements from the Pd crystal truncation rods, we estimate an rms surface roughness of 6 A, in good agreement with previous high pressure scanning tunneling microscopy measurements. Finally, we observed the transformation from the (radical5 x radical5) surface oxide to PdO bulk oxide at 675 K and 50 mbar O(2) pressure. 相似文献
42.
43.
Liquid mercury and liquid diluted mercury amalgams have been the major electrode systems employed in voltammetry and related methods. This is mainly due to their high overvoltage to hydrogen, which enables the determination of heavy metals (zinc, nickel, cobalt, etc.) and other species with high negative half-wave potentials; the toxicity of mercury and liquid diluted mercury leads to ever increasing restrictions in their use. The use of such systems may even be forbidden in the future, at least in online systems for work in the field. Recent work, carried out in our laboratory, has demonstrated that a non-toxic solid dental amalgam may be used as the electrode material, conveniently replacing mercury. An extension of this work has shown that electrode materials comprising a metal or a compound with low hydrogen overvoltage change their hydrogen overvoltage properties substantially when contaminated with even small amounts of metals or compounds which show high hydrogen overvoltage. This extends greatly the range of potentially available electrode systems and thereby analytical possibilities of voltammetry. This new discovery also makes it possible to produce solid electrodes that have high overvoltage to hydrogen without any use of mercury. 相似文献
44.
Observation of a neutrino burst in coincidence with supernova 1987A in the Large Magellanic Cloud 总被引:1,自引:0,他引:1
Bionta RM Blewitt G Bratton CB Casper D Ciocio A Claus R Cortez B Crouch M Dye ST Errede S Foster GW Gajewski W Ganezer KS Goldhaber M Haines TJ Jones TW Kielczewska D Kropp WR Learned JG LoSecco JM Matthews J Miller R Mudan MS Park HS Price LR Reines F Schultz J Seidel S Shumard E Sinclair D Sobel HW Stone JL Sulak LR Svoboda R Thornton G van der Velde JC Wuest C 《Physical review letters》1987,58(14):1494-1496
45.
Andreas Erbs Hillers-Bendtsen Jacob Lynge Elholm Oscar Berlin Obel Helen Hölzel Kasper Moth-Poulsen Kurt V. Mikkelsen 《Angewandte Chemie (International ed. in English)》2023,62(40):e202309543
Photoswitches are molecular systems that are chemically transformed subsequent to interaction with light and they find potential application in many new technologies. The design and discovery of photoswitch candidates require intricate molecular engineering of a range of properties to optimize a candidate to a specific applications, a task which can be tackled efficiently using quantum chemical screening procedures. In this paper, we perform a large scale screening of approximately half a million bicyclic diene photoswitches in the context of molecular solar thermal energy storage using ab initio quantum chemical methods. We further device an efficient strategy for scoring the systems based on their predicted solar energy conversion efficiency and elucidate potential pitfalls of this approach. Our search through the chemical space of bicyclic dienes reveals systems with unprecedented solar energy conversion efficiencies and storage densities that show promising design guidelines for next generation molecular solar thermal energy storage systems. 相似文献
46.
Mikael Borg Catherine Stampfl Anders Mikkelsen Johan Gustafson Edvin Lundgren Matthias Scheffler Jesper N Andersen 《Chemphyschem》2005,6(9):1923-1928
The structural phases of Al(x)Na(1-x) surface alloys have been investigated theoretically and experimentally. We describe the system using a lattice-gas Hamiltonian, determined from density functional theory, together with Monte Carlo (MC) calculations. The obtained phase diagram reproduces the experiment on a quantitative level. From calculation of the (configurational) density of states by the recently introduced Wang-Landau MC algorithm, we derive thermodynamic quantities, such as the free energy and entropy, which are not directly accessible from conventional MC simulations. We accurately reproduce the stoichiometry, as well as the temperature at which an order-disorder phase transition occurs, and demonstrate the crucial role, and magnitude, of the configurational entropy. 相似文献
47.
L. Mikkelsen M. Solvang P. H. Larsen J. Blumm 《Journal of Thermal Analysis and Calorimetry》2005,80(3):775-780
Summary A novel instrument for high temperature thermogravimetric measurements in atmospheres containing high water vapour contents was developed in a collaboration between Netzsch and Risø National Laboratory. The development of the instrument was initiated to facilitate the investigation of high temperature corrosion of steels in humidified atmospheres. The instrument consists of a standard thermal analyser unit, including a new water vapour furnace, balance and sample carrier. The design of the instrument is discussed and thermogravimetric measurements on a Fe78Cr22 steel are presented. 相似文献
48.
I. V. Naumov V. V. Rahmanov V. L. Okulov C. M. Velte K. E. Meyer R. F. Mikkelsen 《Thermophysics and Aeromechanics》2012,19(2):171-181
This paper presents results of a study of vortex wake structures and measurements of instantaneous 3D velocity fields downstream of a triblade turbine model. Two operation modes of flow around the rotor with different tip speed ratios were tested. Initially the wake structures were visualized and subsequently quantitative data were recorded through velocity field restoration from particle tracks using a stereo PIV system. The study supplied flow diagnostics and recovered the instantaneous 3D velocity fields in the longitudinal cross section behind a tribladed rotor at different values of tip speed ratio. This set of data provided a basis for testing and validating assumptions and hypothesis regarding classical theories of rotors. 相似文献
49.
The delay of the onset of localization and the post-necking behaviour for stretched thin sheets are determined by three-dimensional effects. Thus, a 2-D finite element analysis based on a local plasticity theory will give a physically unrealistic mesh dependent solution. This, in spite of the fact that the stress state, is essentially two-dimensional. By incorporating a length scale with relation to the thickness of the sheet, it is demonstrated how a 2-D finite element analysis based on a gradient dependent plasticity theory can give a good approximation of the post-necking behaviour. This is illustrated by numerical comparison of results from a full 3-D finite element analysis, with results from a 2-D finite element model based on a finite strain version of a gradient dependent J2-flow theory. Some numerical problems in the modeling will be discussed briefly. 相似文献
50.
We have investigated the structure and morphology of the InAs(1 1 1)B surface using Low Energy Electron Diffraction (LEED), Scanning Tunneling Microscopy (STM) and Scanning Electron Microscopy (SEM). The surface was prepared by annealing in the presence of an arsenic or atomic hydrogen pressure. A (2 × 2) reconstruction that changes into a (1 × 1) unreconstructed surface after prolonged annealing was observed irrespective of preparation method, while the surface morphology was distinctly different in the two cases. Detailed atomic scale models are proposed to explain the behavior. Deposition of Au aerosol nanoparticles on the sample prior to annealing was found to have no effect on the surface reconstruction. The Au particles were found to sink into the surface. 相似文献