非匹配结点的有限单元等参插值方法及其应用研究

针对两零件的异构网格单元结点在接触界面不能相互匹配导致结点属性不能连续过渡和传递的问题,提出非匹配结点的有限单元等参插值方法,通过构建非匹配结点的形函数和修正原结点的形函数,将结点属性值的影响范围限制在可控的局部区域,从而实现两异构网格结点属性在接触界面的连续过渡和传递。通过两个异构的四边形单元网格的结点属性在接触界面的过渡实例和啮合齿轮的接触分析应用,验证了该方法的正确性和有效性。     

The synthesis and crystal structures of new trinuclear and hexanuclear nickel complexes with metallodithiolate ligands

Two nickel complexes with metallodithiolate ligands, which can be regarded as the active site models of the acetyl coenzyme A synthase, were prepared and structurally characterized by X-ray crystallography. Reactions of Ni(PPh₃)₂Cl₂ with Ni(bme-dach) [bme-dach = N,N'-bis(mercaptoethyl)-1,4-diazacycloheptane] or Ni(bme-dach^*) [bme-dach^* = N,N'-bis(mercaptoethyl)-1,4-diazacyclohexane] in MeCN in the presence of NH₄PF₆ resulted in the formation of a trinuclear nickel complex {Ni[Ni(bme-dach)]₂}[PF_6-]₂ (1) and a hexanuclear nickel complex {Ni₂[Ni(bme-dach^*)]₄}[PF₆^?]₄ (2). The crystal structure of 1·2MeCN shows a square planar geometry of nickel atom that is coordinated by four sulfur atoms of the metallodithiolate ligands Ni(bme-dach). The crystal structure of 2·4MeCN reveals that each of the two nickel atoms is ligated by four sulfur atoms of the metallodithiolate ligands Ni(bme-dach^*) to form a square planar coordination sphere.     

Nickel Complexes in C‒P Bond Formation

This review is a comprehensive account of reactions with the participation of nickel complexes that result in the formation of carbon–phosphorus (C‒P) bonds. The catalytic and non-catalytic reactions with the participation of nickel complexes as the catalysts and the reagents are described. The various classes of starting compounds and the products formed are discussed individually. The several putative mechanisms of the nickel catalysed reactions are also included, thereby providing insights into both the synthetic and the mechanistic aspects of this phosphorus chemistry.     

新型镍离子亲和色谱介质的制备及其性能考察

以氯甲基化聚苯乙烯交联微球(氯球)为载体基质、N,N-二甲基甲酰胺(DMF)为溶剂、N,N-二异丙基乙胺(DIEA)催化,将合成的Lys(Boc)-OEt、氯乙酸乙酯连接到微球上。经水解使羧基裸露,与Ni²⁺螯合,制得新型镍离子亲和色谱介质。将其应用于His-Lys-Tyr三肽及Phe-His-Thr三肽纯化研究。以不含组氨酸的六肽作为杂质模型,用所制备的镍离子亲和介质进行分离。结果表明,所制备的镍离子亲和介质对两个含组氨酸的三肽具有很好的亲和作用,并实现了与不含组氨酸六肽的分离。     

A local mesh refinement approach for large‐eddy simulations of turbulent flows

In this paper, a local mesh refinement (LMR) scheme on Cartesian grids for large‐eddy simulations is presented. The approach improves the calculation of ghost cell pressures and velocities and combines LMR with high‐order interpolation schemes at the LMR interface and throughout the rest of the computational domain to ensure smooth and accurate transition of variables between grids of different resolution. The approach is validated for turbulent channel flow and flow over a matrix of wall‐mounted cubes for which reliable numerical and experimental data are available. Comparisons of predicted first‐order and second‐order turbulence statistics with the validation data demonstrated a convincing agreement. Importantly, it is shown that mean streamwise velocities and fluctuating turbulence quantities transition smoothly across coarse‐to‐fine and fine‐to‐coarse interfaces. © 2016 The Authors International Journal for Numerical Methods in Fluids Published by John Wiley & Sons Ltd     

基于点球弹簧修匀法的混合网格变形并行算法A parallel algorithm for hybrid mesh deformation based on Vertex-Ball Spring Smoothing

针对二维/三维混合网格,提出基于点球弹簧修匀法的并行网格变形算法。按特定模板将混合网格中的非三角形/四面体单元分解成三角形/四面体单元。针对每个内部节点及其相邻节点建立相应的子弹簧系统,并通过增加Ball-Vertex弹簧避免弹簧系统的塌陷问题。由于点球弹簧法在计算中逐点对网格内部节点进行计算,在计算过程中具有良好的弱耦合性质,因此有利于算法并行化。在并行化时仅需对网格进行虚拟分区操作,不必进行复杂的几何分区操作,同时避免了混合网格不同单元之间的兼容性问题。该方法适用于具有复杂外形的大规模混合网格的变形问题,能够显著提高网格变形的效率,同时具有良好的适应性。     

Investigating cross-wind stability of high-speed trains with large-scale parallel CFD

ABSTRACT

The side-wind loading on a simplified train model at scale 1:25 is investigated by parallel large eddy simulation (LES) with incompressible solvers from the OpenFOAM package and a novel dynamically adaptive, parallel LES-type lattice Boltzmann method (LBM) implemented in our own AMROC framework. It is found that the new LBM code provides more accurate time-averaged force predictions, while compute times are reduced.     

Field emission properties of a-C and a-C:H films deposited on silicon surfaces modified with nickel nanoparticles

The a-C and a-C:H films are deposited on silicon surfaces modified with and without nickel nanoparticles by using mid-frequency magnetron sputtering. The microstructures and morphologies of the films are analyzed by Raman spectroscopy and atomic force microscopy. Field emission behaviors of the deposited films with and without nickel nanoparticles modification are comparatively investigated. It is found that the hydrogen-free carbon film exhibits a high field emission current density and low turn-on electric field compared with the hydrogenated carbon film. Nickel modifying could increase the current density, whereas it has no significant effect on the turn-on electric field. The mechanism of field electron emission of a sample is discussed from the surface morphologies of the films and nickel nanoparticle roles in the interface between film and substrate.     

Two-Level Defect-Correction Method for Steady Navier-Stokes Problem with Friction Boundary Conditions

In this paper, we present two-level defect-correction finite element method for steady Navier-Stokes equations at high Reynolds number with the friction boundary conditions, which results in a variational inequality problem of the second kind. Based on Taylor-Hood element, we solve a variational inequality problem of Navier-Stokes type on the coarse mesh and solve a variational inequality problem of Navier-Stokes type corresponding to Newton linearization on the fine mesh. The error estimates for the velocity in the $H^1$ norm and the pressure in the $L^2$ norm are derived. Finally, the numerical results are provided to confirm our theoretical analysis.     

Capture of CO2 by a Cationic Nickel(I) Complex in the Gas Phase and Characterization of the Bound,Activated CO2 Molecule by Cryogenic Ion Vibrational Predissociation Spectroscopy

We describe a systematic method for the preparation and spectroscopic characterization of a CO₂ molecule coordinated to an activated bisphenoidal nickel(I) compound containing a tetraazamacrocyclic ligand in the gas phase. The resulting complex was then structurally characterized by using mass‐selected vibrational predissociation spectroscopy. The results indicate that a highly distorted CO₂ molecule is bound to the metal center in an η²‐C,O coordination mode, thus establishing an efficient and rational method for the preparation of metal‐activated CO₂ for further studies using ion chemistry techniques.