Search results for " locali"
showing 10 items of 539 documents
Understanding the molecular mechanism of the [3 + 2] cycloaddition reaction of benzonitrile oxide toward electron-richN-vinylpyrrole: a DFT study
2016
The [3 + 2] cycloaddition (32CA) reaction of benzonitrile oxide, BNO 2, with an electron-rich N-vinylpyrrole derivative, NVP 3a, in the presence of dichloromethane, has been theoretically studied using density functional theory (DFT) methods at the B3LYP/6-31G(d) level. This 32CA reaction presents a relatively high activation Gibbs free energy as a result of the low polar character of this zwitterionic-type (zw-type) reaction. Analyses of the calculated relative Gibbs free energies and transition state geometries indicate that the studied 32CA reaction, in excellent agreement with experimental outcomes, takes place in a complete regioselective manner as a consequence of the steric repulsion…
Unveiling the Ionic Diels-Alder Reactions within the Molecular Electron Density Theory
2021
The ionic Diels–Alder (I-DA) reactions of a series of six iminium cations with cyclopentadiene have been studied within the Molecular Electron Density Theory (MEDT). The superelectrophilic character of iminium cations, ω >
Gold(I) Complexes of Ferrocenyl Polyphosphines: Aurophilic Gold Chloride Formation and Phosphine-Concerted Shuttling of a Dinuclear [ClAu···AuCl] Fra…
2016
International audience; A smart steric control of the metallocene backbone in bis- and poly(phosphino)ferrocene ligands favors intramolecular aurophilic interactions between [AuCl] fragments in polynuclear gold(I) complexes. We synthesized and characterized by multinuclear NMR and X-ray diffraction analysis mono-, di-, and polynuclear gold complexes of constrained ferrocenyl diphosphines, which bear either bulky tert-butyl groups or more flexible siloxane substituents at the cyclopentadienyl rings. The complexes meso-1,1'-bis-(diphenylphosphino)-3,3'-di-tert-butylferrocene (4-m), rac-1,1'-bis[bis-(5-methy1-2-furyl)phosphino]-3,3'-di-tert-butyfferrocene (5-r), and rac-1,1'-bis ( diphenylphos…
MULTIPLE CRACKS LOCALIZATION FOR THIN COATING FILM LAYERS IN PURE BENDING
2018
Recently, accurate small scale four-point bending flexural tests, for superalloy specimens with multiple ceramic type external coating film layers, have shown that under high loading, the failure mechanism is characterized by the development of complex multiple surface cracks, followed by interior interlayers debonding mechanisms. The final stage is then the complete debonding of the fragmented thermal coating, which leave the interior superalloy completely uncoated. The mechanical problem has an high technological relevance, since failure, or just severe damage, of the ceramic coating, can jeopardize the functionality of structural elements working at high temperature and under severe load…
Strain localization and crack propagation in finite elements augmented with embedded interphases
2022
Many engineering problems present the need to model discontinuities that arise when materials are outside their elastic limit. In quasi-brittle materials strains progressively localize in narrow bands, usually leaving elastic the surrounding bulk material. In the framework of FE models, considerable progresses have been done in order to correctly model strain localization and damage propagation; they could be mainly divided into two groups: discrete crack models and smeared crack models. In the ambit of discrete crack models, we propose a computational methodology which is based on the Augmented-Finite Element Method (A-FEM) [1]. Our formulation consists in the implementation of an intra-el…
Synthesis and crystal structure of novel Ruddlesden–Popper strontium niobium oxynitrides
2002
Abstract The family (SrO)(SrNbO 2-x N) n is the first example of Ruddlesden-Popper strontium niobium oxynitrides and provides layered structures to obtain mixed valence niobium compounds with a variety of oxidation states and transport properties. We have prepared members with n =1 (Sr 2 NbO 3 N) and n =2 (Sr 3 Nb 2 O 5 N 2 ) by solid state reaction of Nb 2 O 5 and SrCO 3 at 900–1050 °C under ammonia flow. These compounds crystallize in the I4/mmm space group and show a range of anionic stoichiometry that together with the N/O ratio determines the formal oxidation state for niobium and therefore the resultant physical properties. Samples of the n =1 member show mixed valence Nb 5+ /Nb 4+ an…
Size dependence of the Josephson critical behavior in pyrolytic graphite TEM lamellae
2014
We have studied the transport characteristics of TEM lamellae of different widths obtained from a graphite sample with electrical contacts at the edges of the embedded interfaces. The temperature dependence of the resistance, as well as the current-voltage characteristics, are compatible with the existence of Josephson-coupled superconducting regions. The transition temperature at which the Josephson behavior sets in decreases with a decreasing interface width and vanishes for widths below 200 nm. This interface-size dependence provides an explanation for differences observed in the transport behavior of graphite-based samples with interfaces, and it appears to be related to the influence o…
Phase-bistable patterns and cavity solitons induced by spatially periodic injection into vertical-cavity surface-emitting lasers
2014
Spatial rocking is a kind of resonant forcing able to convert a self-oscillatory system into a phase-bistable, pattern forming system, whereby the phase of the spatially averaged oscillation field locks to one of two values differing by $\ensuremath{\pi}$. We propose the spatial rocking in an experimentally relevant system---the vertical-cavity surface-emitting laser (VCSEL)---and demonstrate its feasibility through analytical and numerical tools applied to a VCSEL model. We show phase bistability, spatial patterns, such as roll patterns, domain walls, and phase (dark-ring) solitons, which could be useful for optical information storage and processing purposes.
Perception and replication of planar sonic gestures
2012
As tables, boards, and walls become surfaces where interaction can be supported by auditory displays, it becomes important to know how accurately and effectively a spatial gesture can be rendered by means of an array of loudspeakers embedded in the surface. Two experiments were designed and performed to assess: (i) how sequences of sound pulses are perceived as gestures when the pulses are distributed in space and time along a line; (ii) how the timing of pulses affects the perceived and reproduced continuity of sequences; and (iii) how effectively a second parallel row of speakers can extend sonic gestures to a two-dimensional space. Results show that azimuthal trajectories can be effectiv…
A CASE STUDY OF THE APPLICATION OF HAND-HELD MOBILE LASER SCANNING IN THE PLANNING OF AN ITALIAN FOREST (ALPE DI CATENAIA, TUSCANY)
2021
Abstract. Precision forestry is becoming a key sector for forest planning because it allows complex analyses of forest data to be carried out simply and economically. It contributes to the integration between technicians and operators in the sector by guaranteeing the transparency of the forest management operations (Corona et al., 2017). In the context of the progressive development of technology, we investigated the feasibility of using the hand-held mobile laser scanner (HMLS) system in different types of forest sites and comparison of the characteristics of individual trees (tree height, diameters at breast height) with traditional surveys, applied with the aim to validate the performan…