Search results for "Geometry"
showing 10 items of 4487 documents
Thiolate Adsorption on Au(hkl) and Equilibrium Shape of Large Thiolate-covered Gold Nanoparticles
2013
The adsorption of thiolates on Au surfaces employing density-functional-theory calculations has been studied. The dissociative chemisorption of dimethyl disulfide (CH3S−SCH3) on 14 different Au(hkl) is used as a model system. We discuss trends on adsorption energies, bond lengths, and bond angles as the surface structure changes, considering every possible Au(hkl) with h, k, l ≤ 3 plus the kinked Au(421). Methanethiolate (CH3S-) prefers adsorption on bridge sites on all surfaces considered; hollow and on top sites are highly unfavourable. The interface tensions for Au(hkl)-thiolate interfaces is determined at low coverage. Using the interface tensions in a Wulff construction method, we cons…
Anomalies from the phenomenological and geometrical points of view
2008
Chiral anomalies are reviewed according to three different points of view: the usual approach together with some phenomenological implications, the algebraic approach, and, in the end and more detailed, the geometric approach. In particular, the topological approach of the Atiyah-Singer is extended in a way which allows the treatment of all chiral anomalies within the geometric (equivariant) point of view.
Ab initio calculations and vibrational spectroscopy on the phenylenediamine isomers
1998
Molecular orbital calculations at HF and MP2 levels have been performed using the 6-3IG** basis set for full geometry optimization of the phenylenediamine isomers. Our results show that only a transoid conformer is found for o-phenylenediamine, whereas cis and trans conformers exist for m- and p-phenylenediamine. Vibrational normal modes have been also analyzed for the gas phase and in chloroform solution, and compared with experimental data we have obtained using FTIR spectroscopy. © 1998 Elsevier Science B.V.
On the measurement of bubble size distribution in gas–liquid contactors via light sheet and image analysis
2010
Abstract Particle image velocimetry techniques coupled with advanced image processing tools are receiving an increasing interest for measuring flow quantities and local bubble-size distributions in gas–liquid mechanically agitated vessels. When trying to analyze image information the problem arises that bubble sizes are generally underestimated, due to the fact that the laser sheet used for lighting the system randomly cuts bubbles over non-diametrical planes, leading to an apparent bubble size distribution even in the ideal case of single sized bubbles. Clearly in the case of bubbles with a size distribution the experimental information obtained is affected by the superposition of effects.…
A critical assessment of methods for the determination of the shear stress amplitude in multiaxial fatigue criteria belonging to critical plane class
2015
Abstract Multiaxial high cycle fatigue criteria based on the critical plane approach necessitate unambiguous definitions of the amplitude and mean value of the shear stress (τa and τm) acting on the material planes. Four of the existing definitions relate the values of τa and τm to a geometrical element of the curve described by the tip of the shear stress vector (curve Ψ), respectively, the radius of the Minimum Circumscribed Circle, the Longest Chord, the Longest Projection, the diagonal of the Maximum Rectangular Hull (MRH). In this paper a critical assessment of the above definitions is proposed, focusing on that based on the concept of MRH, which is the most recently developed. The mai…
Multimodal Simulation of a Novel Device for a Safe and Effective External Ventricular Drain Placement
2021
BackgroundExternal ventricular drain (EVD) placement is mandatory for several pathologies. The misplacement rate of the EVD varies widely in literature, ranging from 12.3 to 60%. The purpose of this simulation study is to provide preliminary data about the possibility of increasing the safety of one of the most common life-saving procedures in neurosurgery by testing a new device for EVD placement.MethodsWe used a novel guide for positioning the ventricular catheter (patent RM2014A000376). The trajectory was assessed using 25 anonymized head CT scans. The data sets were used to conduct three-dimensional computer-based and combined navigation and augmented reality-based simulations using pla…
H-point standard additions method for resolution of overlapped chromatographic peaks with a conventional fluorescence detector. Determination of phen…
1996
The H-Point Standard Additions Method (HPSAM) is proposed in order to resolve overlapping peaks in liquid chromatography by using a conventional fluorescence detector. The method uses as analytical signals the heights or the areas obtained at two previously selected emission wavelengths, and good results are obtained for highly overlapping peaks with highly overlapping fluorescence spectra. The principal benefits of the method are the ease of finding the required wavelengths, its insensitivity to changes in the retention time of the peak from one injection to another, and the possibility of using it in highly or only partially overlapping peaks. We have applied the method to the determinati…
Exchange coupling across the cyanide bridge: structural and DFT interpretation of the magnetic properties of a binuclear chromium(III) complex.
2006
The reaction of [Cr(CN)6]3− with a mixture of trans-[Cr(cyclam)(OH)2]Cl, [Cr(cyclam)(OH)Cl]Cl and [Cr(cyclam)Cl2]Cl affords the cyanide bridged dimer, trans-[HO–Cr(cyclam)–NC–Cr(CN)5]−. The tetraphenylphosphonium salt of the anion crystallizes in space group P21/n and shows a bent arrangement of the Cr1–CN–Cr2 unit with the Cr1–CN bond angle at 166.9° and CN–Cr2 at 160.32°. The Cr2–O bond, trans to the hexacyanide fragment, is very short at 1.902 A. Two dimers are held together by two hydrogen bonds connecting the Cr2–OH group of each dimer with one of the NH groups of the cyclam ligand of an adjacent molecule, leading to an almost linear configuration. These dimers of dimers get packed par…
Optimized Multipactor-Resistant Wedge-Shaped Waveguide Bandpass Filters
2013
[EN] Wedge-shaped waveguides present a certain advantage with respect to rectangular waveguides regarding their resistance to multipactor discharges. In this paper, the optimal configuration for the wedge geometry is investigated based on theoretical results, on a precise multipactor prediction tool, and on previous experience. In addition, design rules are presented, which allow us to achieve for wedge-shaped filters electrical performances comparable to the ones of rectangular waveguide filters, while at the same time improving the multipactor-free power range. As a proof of concept, two three-pole bandpass filters with equivalent electrical characteristic of 150-MHz bandwidth, centered a…
(Dipyrido[3,2-a:2',3'-c]phenazine)(glycinato)copper(II) perchlorate: a novel DNA-intercalator with anti-proliferative activity against thyroid cancer…
2012
Abstract A novel copper(II) heteroleptic complex of dipyrido[3,2-a:2′,3′-c]phenazine (dppz) and glycinato (gly) as chelating ancillary ligand, [Cu(dppz)(gly)]ClO 4 ( 1 ), was synthesized and characterized. X-ray crystallography revealed that the coordination geometry of the cationic [Cu(dppz)(gly)] + unit is hexacoordinated and shows a distorted octahedral coordination geometry in the solid state, with the N,N and N,O chelating atoms of dppz and glycinato, respectively, in the square plane and in which the planar units are connected in a monodimensional polymeric array by the apical copper coordination of the second carboxylic oxygen atom. Biological assays showed that 1 exhibits a remarkab…