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261.
Simon Brenner Lynne B. McCusker Christian Baerlocher 《Journal of Applied Crystallography》2002,35(2):243-252
A structure envelope is a special type of periodic nodal surface that separates regions of high electron density from those of low electron density. Once such a surface has been generated, it can be used in combination with direct‐space methods to facilitate structure solution from powder data. To generate an informative structure envelope, the phases of the structure factors of a few strong low‐order reflections must be determined; an algorithm has been developed for this purpose. The program SayPerm combines (a) the use of error‐correcting codes (e.c.c.'s) to sample phase space efficiently, (b) a pseudo‐atom approximation of structure fragments to simulate atomic resolution at ca 2.5 Å, and (c) phase extension and phase set ranking using the Sayre equation. The effect of using a structure envelope in structure solution was first tested in combination with a subroutine for finding zeolite topologies in the program FOCUS. Then extension to molecular structures in combination with a simulated‐annealing program was explored. This resulted in the development of the program Safe and the subsequent determination of the structure of a tri‐β‐peptide (C32N3O6H53) with 17 variable torsion angles. 相似文献
262.
Lynn Ribaud Guang Wu Yuegang Zhang Philip Coppens 《Journal of Applied Crystallography》2001,34(1):76-79
As the combination of high‐intensity synchrotron sources and area detectors allows collection of large data sets in a much shorter time span than previously possible, the use of open helium gas‐flow systems is much facilitated. A flow system installed at the SUNY X3 synchrotron beamline at the National Synchrotron Light Source has been used for collection of a number of large data sets at a temperature of ∼16 K. Instability problems encountered when using a helium cryostat for three‐dimensional data collection are eliminated. Details of the equipment, its temperature calibration and a typical result are described. 相似文献
263.
Marlon F. Abreu Denise R. dos Santos Carlos E. N. Gatts Rosana Giacomini Sergio L. Cardoso Paulo C. M. L. Miranda 《Journal of Applied Crystallography》2014,47(4):1284-1297
This paper reports a study of the supramolecular self‐assembly process of low molecular mass organic gelators in the formation of nanofiber networks. Methyl 4,6‐O‐benzylidene‐α‐D‐glucopyranoside derivative compounds were designed to investigate the effect of substituents on the molecules' self‐assembly properties. Gelators were prepared using two different substituent groups at position 4 of the aromatic ring: an electron‐donating series (with n‐alkoxyl groups) and an electron‐withdrawing series (with n‐alkoxycarbonyl groups), where n = 2, 3, 4, 8 and 16 C atoms. The gelation process in several gelator concentrations was studied in polar and apolar organic solvents. Differential scanning calorimetry revealed that the gelation temperature increases with the molar concentration and decreases with alkyl chain size in both series of gelators. Scanning electron microscopy images of the xerogel showed cylindrical aggregates. In situ small‐angle X‐ray scattering analysis corroborated a model of self‐assembly based on one‐dimensional nanofiber growth in a two‐phase gel system, while X‐ray powder diffraction revealed partial crystallization for the gelator compounds and for some gel samples. The infrared analyses of gels indicated that molecules undergo a self‐assembly process via hydrogen bonding, suggesting that both OH groups are involved for samples of the n‐alkoxycarbonyl series. On the other hand, the n‐alkoxyl series aggregation process depends on the size of the alkyl chain. The compound with the smallest group, n‐propoxyl, also undergoes self‐assembly using both OH groups. Conversely, the rest of the n‐alkoxyl series uses only one hydroxyl group. 相似文献
264.
Piero Macchi Hans‐Beat Bürgi Abita S. Chimpri Jürg Hauser Zoltn Gl 《Journal of Applied Crystallography》2011,44(4):763-771
In recent years, microsource sealed tubes in combination with multilayer optics have been adopted in many crystallography laboratories for very low power X‐ray generation, monochromatization and high‐brilliance microfocusing. All these factors allow high‐performance experiments on a laboratory scale. However, a fundamental defect of this technology has been discovered, namely a significant contamination of the characteristic radiation by low‐energy photons. Some simple experiments are reported, showing that the contamination can significantly reduce the accuracy of the measured intensities, especially when Mo Kα radiation is used. A simple and economic solution to the problem is proposed: an aluminium filter approximately 100 µm thick, which efficiently removes the low‐energy contaminant photons. 相似文献
265.
Manually defined distance restraints can be useful during structure refinement, particularly in low‐resolution refinement where the additional restraints are needed to maintain appropriate stereochemical geometry. A large number of restraints are often required when refining macromolecular structures. Currently, restraint definition requires manual editing of a text file, which can be a daunting task when working with a large number of restraints. ResDe (Restraint Definer) is a suite of Python‐based tools that allows the user to quickly define and edit restraints using the PyMOL graphical interface. 相似文献
266.
The extreme absorption cross section of natural gadolinium has so far precluded routine neutron diffraction work on its alloys and compounds. However, it is shown here that an easily constructed flat‐plate sample holder with silicon single‐crystal windows can be used to place a thin layer of material in a neutron beam and obtain Rietveld refinement quality diffraction data in a modest time. The flat‐plate geometry uses a large area to compensate for the necessarily thin sample. Demonstration data are presented on two intermetallic compounds, Sm3Ag4Sn4 and Gd3Ag4Sn4, and it is shown that both structural and magnetic information can be derived from the diffraction patterns. By working at a wavelength of 2.37 Å, it is possible to observe the low‐Q diffraction peaks associated with magnetic ordering. This simple methodology should now enable routine measurements on even the most highly absorbing materials. 相似文献
267.
Hyojin Lee Chi P. Huynh Stephen C. Hawkins Mustafa Musameh Dae Hyung Kim 《Liquid crystals》2013,40(3):322-327
We investigated the orientational and electro-optical properties of a nematic liquid crystal (LC) aligned with a directly spinnable carbon nanotube (CNT) web functioning both as an electrode and as an alignment layer. The LC molecules were uniformly oriented along the drawing direction of the CNT web and the spatially averaged birefringence was comparable to a rubbed polyimide sample. The CNT web sample also showed smaller residual DC and hysteresis compared to the polyimide sample. 相似文献
268.
This paper presents a direct model-based predictive control scheme for voltage source inverters (VSIs) with reduced common-mode voltages (CMVs). The developed method directly finds optimal vectors without using repetitive calculation of a cost function. To adjust output currents with the CMVs in the range of –Vdc/6 to +Vdc/6, the developed method uses voltage vectors, as finite control resources, excluding zero voltage vectors which produce the CMVs in the VSI within ±Vdc/2. In a model-based predictive control (MPC), not using zero voltage vectors increases the output current ripples and the current errors. To alleviate these problems, the developed method uses two non-zero voltage vectors in one sampling step. In addition, the voltage vectors scheduled to be used are directly selected at every sampling step once the developed method calculates the future reference voltage vector, saving the efforts of repeatedly calculating the cost function. And the two non-zero voltage vectors are optimally allocated to make the output current approach the reference current as close as possible. Thus, low CMV, rapid current-following capability and sufficient output current ripple performance are attained by the developed method. The results of a simulation and an experiment verify the effectiveness of the developed method. 相似文献
269.
《Physics letters. A》2014,378(5-6):561-564
Using first-principles density functional theory and non-equilibrium Greenʼs function formalism for quantum transport calculation, we have investigated the effect of gate voltage on the electronic transport properties of BDC60-based molecular junction. The results show that the transport properties are strongly modulated by the applied gate voltage, and the current–voltage curve displays an obvious rectifying behavior at much low bias region. The mechanism for the rectifying behavior is analyzed by the bias-dependent transmission spectrum, projected density of states, spatial distribution of molecular projected self-consistent Hamiltonian orbitals and voltage drop over the junction. 相似文献
270.
In this paper, n-Zinc oxide/p-copper oxide heterojunctions were fabricated by RF-sputtering on indium tin oxide-covered glass substrates. The structural and optical properties of the copper oxide and zinc oxide films were analyzed by X-ray diffraction, Fourier transform infrared, scanning electronic microscopy and ultraviolet-visible spectroscopy. The electrical junction properties were investigated by current–voltage (I–V) characteristics. Additionally, both capacitance (C) and conductance (G) versus frequency (f) measurements were realized at room temperature. The junctions showed a rectifying behavior, and C and G varied with both voltage and frequency. 相似文献