Structural Wall-modeled LES Using a High-order Spectral Difference Scheme for Unstructured Meshes

The combination of the high-order unstructured Spectral Difference (SD) spatial discretization scheme with Sub-Grid Scale (SGS) modeling for Wall-Modeled Large-Eddy Simulation (WMLES) is investigated. Particular focus is given to the use of wall-function approaches and to the relevant optimal coupling with the numerical scheme and the SGS model, a similarity mixed type model featuring newly designed discrete filters with specified cutoff length scale. To take full advantage of the discontinuous Finite Element (FE) structure which characterizes the SD scheme, wall-modeling is accomplished within the first wall element by using the information from the farthest solution points from the wall. Compared to the customary used first off-wall node, this point provides more accurate information to the wall-function, thus improving the quality of the solution. Two different law-of-the-wall are tested, a classical three-layers wall-function based on the equilibrium assumption and a more general formulation to account for the pressure gradient in more complex configurations. Moreover, the mixed scale-similarity SGS model is used in the entire computational domain without any particular adjustment inside the wall-modeled region. Numerical tests on the classical test case of the turbulent channel flow at different Reynolds numbers and on the channel with periodic constrictions at Re _h = 10,595 give evidence that the results are extremely sensitive to the choice of the solution points used to provide the informations to the law-of-the-wall. In particular, it is shown that significant improvements in the results can be attained by solving the wall-function away from the wall, rather than at the first off-wall solution point as customary done. The combination of the selected wall-modeling strategies and the similarity mixed formulation proves to be remarkably accurate, even in the presence of boundary layer separation, thus opening the path to further exploit the high-order SD platform, as well as a broad range of other similar methodologies, for WMLES. Extensions of the methodology are envisaged to include more sophisticated wall-modeling approaches incorporating turbulent sensors to switch to no-slip conditions in laminar regions.     

Easy and efficient selenocyanation of imidazoheterocycles using triselenodicyanide

The regioselective selenocyanation of imidazoheterocycles using triselenodicyanide at room temperature is reported. The electrophilic aromatic substitution of a broad range of substrates is promoted by the triselenodicyanide obtained by oxidative coupling of malononitrile and selenium dioxide, under an air atmosphere. The major advantages of the presented method are an easy set-up, excellent yields, short reaction times, use of odorless and inexpensive reagents and easy purification of the final products.     

Discrete filter operators for large‐eddy simulation using high‐order spectral difference methods

The combination of a high‐order unstructured spectral difference (SD) spatial discretization scheme with sub‐grid scale (SGS) modeling for large‐eddy simulation is investigated with particular focus on the consistent implementation of a structural mixed model based on the scale similarity hypothesis. The difficult task of deriving a consistent formulation for the discrete filter within the SD element of arbitrary order led to the development of a new class of three‐dimensional constrained discrete filters. The discrete filters satisfy a set of selected criteria and are completely local within the SD element. Their weights can be automatically computed at run time from the number of solution points within each element and the expected filter cutoff length scale. The novel discrete filters can be applied to any SGS model involving explicit filtering and to a broad class of high‐order discontinuous finite element numerical schemes. The code is applied to the computation of turbulent channel flows at three Reynolds numbers, namely Re_τ = 180, 395, and 590 (based on the friction velocity u_τ and channel half‐width δ). Results from computations with and without the SGS model are compared against results from direct numerical simulation. The numerical experiments suggest that the results are sensitive to the use of the SGS model, even when a high‐order numerical scheme is used, especially when the grid resolution is kept relatively low and mostly in terms of resolved Reynolds stresses. Results obtained using existing filters based on the projection of the solution over lower‐order polynomial bases are also shown and demonstrate that these filters are inadequate for SGS modeling purposes, mostly because of their inability to enforce the selected cutoff length scale with sufficient accuracy. The use of the similarity mixed formulation proved to be particularly accurate in reproducing SGS interactions, confirming that its well‐known potential can be realized in conjunction with state‐of‐the‐art high‐order numerical schemes.Copyright © 2012 John Wiley & Sons, Ltd.     

Access to original spirocyclic derivatives via inter- or intramolecular reaction mediated by manganese(III) acetate

An easily reproducible protocol allowing inter- or intramolecular spirocyclization on β-dicarbonyl structures is described. This methodology could afford a wide variety of spirocyclic pharmacophores. As examples, highly substituted spirobenzophenanthridin-6(5H)-ones and spirolactones were synthesized. These scaffolds could be used for the design of many compounds exhibiting biological activities.     

Biomimetic Mussel Adhesive Inspired Anchor to Design ZnO@Poly(3‐Hexylthiophene) Hybrid Core@Corona Nanoparticles

The functionalization of zinc oxide (ZnO) nanoparticles by poly(3‐hexylthiophene) (P3HT) brush is completed by the combination of a mussel inspired biomimetic anchoring group and Huisgen cyclo‐addition “click chemistry.” Herein, the direct coupling of an azide modified catechol derivative with an alkyne end‐functionalized P3HT is described. This macromolecular binding agent is used to access core@corona ZnO@P3HT with a stable and homogeneous conjugated organic corona. Preliminary photoluminescence measurement proves an efficient electron transfer from the donor P3HT to the acceptor ZnO nanoparticles upon grafting, thus demonstrating the potential of such a combination in organic electronics.

     

An exact algorithm for the network pricing problem

This work focuses on an improved exact algorithm for addressing an NP-hard network pricing problem. The method involves an efficient and partial generation of candidate solutions, a recursive scheme for generating improved upper bounds, and a column generation procedure for solving the network-structured subproblems. Its efficiency is assessed against both randomly generated instances involving three distinct topologies as well as instances based on real life situations in telecommunication and freight transportation.     

无零级衍射干扰的彩色数字全息研究

彩色数字全息研究中,用球面波为重建波及角谱衍射公式进行波前重建是一种有效的方法.然而,重建图像上通常伴有强烈的零级衍射干扰.本文通过理论分析,对波前重建过程作了重要改进.用改进后的方法进行彩色数字全息的实验研究表明,重建彩色图像的质量获得显著改善. 关键词： 彩色数字全息 波前重建 零级衍射干扰     

A new DMAP-catalyzed and microwave-assisted approach for introducing heteroarylamino substituents at position-4 of the quinazoline ring

We report herein a new methodology for synthesizing quinazoline derivatives bearing a heteroarylamino moiety at position-4 of the quinazoline ring. As an alternative to the Buchwald–Hartwig cross-coupling reaction, which appears, until now, as the only efficient way to react 4-chloroquinazolines with numerous amino nitrogen-containing heterocycles displaying poor nucleophilicity, we developed a DMAP-catalyzed reaction involving microwave irradiation. Optimization of the reaction conditions led to the use of 30 mol % of DMAP in toluene, using a monomode microwave reactor and sealed vials. Moreover, the S_NAr reaction intermediate salt was isolated and fully characterized. Finally, the procedure was extended to two different 2-substituted-quinazoline series and also to various anilines, demonstrating that this approach was a general efficient way to access to such 4-substituted quinazoline scaffolds of high pharmaceutical interest.