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91.
Localized period-doubling waves arise in circularly shaken granular beds contained in an annular channel. These solitary wave packets are accompanied by a locally increased particle density. The width and velocity of the granular wave pulse are measured as a function of the bed height. A continuum model for the material distribution, based on the measured granular transport velocity as a function of the bed thickness, captures the essence of the experimental findings. 相似文献
92.
We present a parallel implementation of second-order M?ller-Plesset perturbation theory with the resolution-of-the-identity approximation (RI-MP2). The implementation is based on a recent improved sequential implementation of RI-MP2 within the Turbomole program package and employs the message passing interface (MPI) standard for communication between distributed memory nodes. The parallel implementation extends the applicability of canonical MP2 to considerably larger systems. Examples are presented for full geometry optimizations with up to 60 atoms and 3300 basis functions and MP2 energy calculations with more than 200 atoms and 7000 basis functions. 相似文献
93.
The dispersed fluorescence spectrum of the ground electronic state of thiophosgene, SCCl2, is analyzed in a very complex region of vibrational excitation, 7000-9000 cm(-1). The final result is that most of the inferred excited vibrational levels are assigned in terms of approximate constants of the motion. Furthermore, each level is associated with a rung on a ladder of quantum states on the basis of common reduced dimension fundamental motions. The resulting ladders cannot be identified by any experimental means, and it is the interspersing in energy of their rungs that makes the spectrum complex even after the process of level separation into polyads. Van Vleck perturbation theory is used to create polyad constants of the motion and a spectroscopic Hamiltonian from a potential fitted to experimental data. The eigen functions of this spectroscopic Hamiltonian are rewritten as semiclassical wave functions and transformed to a representation that allows us to analyze and assign the spectra with no other work other than to utilize concepts from nonlinear dynamics. 相似文献
94.
Bai J Cui LF Wang J Yoo S Li X Jellinek J Koehler C Frauenheim T Wang LS Zeng XC 《The journal of physical chemistry. A》2006,110(3):908-912
Results of a combined photoelectron spectroscopy and first-principles density-functional study of SiN- clusters in the size range 20 or= 20. For 28 相似文献
95.
Mareike Frensemeier Christof Koplin Raimund Jaeger Friederike Kramer Dieter Klemm 《Macromolecular Symposia》2010,294(2):38-44
The mechanical characteristics of bacterially synthesized nano-cellulose (BNC) were studied with uniaxial compression and tensile tests. Compressive loads result in a release of water and the deformation of the water-saturated network corresponds approximately to the volume of released water. The BNC hydrogel exhibits a mainly viscous response under compression. The strain response under tensile loads has an elastic and a viscous component. This can be described with a Maxwell model, where the viscosity is strain rate-dependent. When the aqueous phase of the BNC hydrogel is stabilized with an additional alginate hydrogel matrix, the system exhibits an elastic response under compressive loads. The analysis of the ‘alginated’ BNC network with the Maxwell model shows that the alginate matrix increases the viscosity of the composite system. The results of the mechanical tests show that the water absorbed in the BNC hydrogel strongly influences its mechanical behavior. 相似文献
96.
Gattringer C 《Physical review letters》2006,97(3):032003
We represent Polyakov loops and their correlators as spectral sums of eigenvalues and eigenmodes of the lattice Dirac operator. The deconfinement transition of pure gauge theory is characterized as a change in the response of moments of eigenvalues to varying the boundary conditions of the Dirac operator. We argue that the potential between static quarks is linked to spatial correlations of Dirac eigenvectors. 相似文献
97.
El Gabaly F Gallego S Muñoz C Szunyogh L Weinberger P Klein C Schmid AK McCarty KF de la Figuera J 《Physical review letters》2006,96(14):147202
By means of spin-polarized low-energy electron microscopy, we show that the magnetic easy axis of one to three atomic-layer thick cobalt films on Ru(0001) changes its orientation twice during deposition: One-monolayer and three-monolayer thick films are magnetized in plane, while two-monolayer films are magnetized out of plane. The Curie temperatures of films thicker than one monolayer are well above room temperature. Fully relativistic calculations based on the screened Korringa-Kohn-Rostoker method demonstrate that only for two-monolayer cobalt films does the interplay between strain, surface, and interface effects lead to perpendicular magnetization. 相似文献
98.
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100.
Martin Peng Esther Mittmann Lukas Wenger Prof. Dr. Jürgen Hubbuch Dr. Martin K. M. Engqvist Prof. Dr. Christof M. Niemeyer Dr. Kersten S. Rabe 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(70):15998-16001
Continuous flow systems for chemical synthesis are becoming a major focus in organic chemistry and there is a growing interest in the integration of biocatalysts due to their high regio- and stereoselectivity. Methods established for 3D bioprinting enable the fast and simple production of agarose-based modules for biocatalytic reactors if thermally stable enzymes are available. We report here on the characterization of four different cofactor-free phenacrylate decarboxylase enzymes suitable for the production of 4-vinylphenol and test their applicability for the encapsulation and direct 3D printing of disk-shaped agarose-based modules that can be used for compartmentalized flow microreactors. Using the most active and stable phenacrylate decarboxylase from Enterobacter spec. in a setup with four parallel reactors and a subsequent palladium(II) acetate-catalysed Heck reaction, 4-hydroxystilbene was synthesized from p-coumaric acid with a total yield of 14.7 % on a milligram scale. We believe that, due to the convenient direct immobilization of any thermostable enzyme and straightforward tuning of the reaction sequence by stacking of modules with different catalytic activities, this simple process will facilitate the establishment and use of cascade reactions and will therefore be of great advantage for many research approaches. 相似文献