Mild and efficient copper-catalyzed N-arylation of alkylamines and N-H heterocycles using an oxime-phosphine oxide ligand

A mild and efficient copper-catalyzed system for N-arylation of alkylamines and N-H heterocycles with aryl iodides using a novel, readily prepared and highly stable oxime-functionalized phosphine oxide ligand was developed. The coupling reactions could even be performed in solvent-free conditions with moderate to good yields. (c) 2005 Elsevier Ltd. All rights reserved.

Numerical Simulation and Experimental Investigation about Internal and External Flows

In this paper, TASCflow3D is used to solve inner and outer 3D viscous incompressible turbulent flow (R-e = 5.6 X 10(6)) around axisymmetric body with duct. The governing equation is a RANS equation with standard k-epsilon turbulence model. The discrete method used is a finite volume method based on the finite element approach. In this method, the description of geometry is very flexible and at the same time important conservative properties are retained. The multi-block and algebraic multi-grid techniques are used for the convergence acceleration. Agreement between experimental results and calculation is good. It indicates that this novel approach can be used to simulate complex flow such as the interaction between rotor and stator or propulsion systems containing tip clearance and cavitation.

Methods of Obtaining Instantaneous Modulus of Viscoelastic Solids Using Displacement-Controlled Instrumented Indentation with Axisymmetric Indenters of Arbitrary Smooth Profiles

We derive a relationship between the initial unloading slope, contact depth, and the instantaneous relaxation modulus for displacement-controlled indentation in linear viscoelastic solids by a rigid indenter with an arbitrary axisymmetric smooth profile. While the same expression is well known for indentation in elastic and in elastic-plastic solids, we show that it is also true for indentation in linear viscoelastic solids, provided that the unloading rate is sufficiently fast. When the unloading rate is slow, a "hold" period between loading and unloading can be used to provide a correction term for the initial unloading slope equation. Finite element calculations are used to illustrate the methods of fast unloading and "hold-at-the-maximum-indenter-displacement" for determining the instantaneous modulus using spherical indenters.

Applying the Electrochemical Deposition Technology to Construct the Hybrid Devices

Nanowires functionalized by special molecules can be used to as the candidates for biological application in many areas. In this paper, nickel nanowires, which were fabricated by electrochemical deposition and functionalized by biotinylated peptide, were applied to constructing the hybrid device powered by F-1-ATPase motors.

QM/MM and Classical Molecular Dynamics Simulation of Histidine-Tagged Peptide Immobilization on Nickel Surface

The hybrid quantum mechanics (QM) and molecular mechanics (MM) method is employed to simulate the His-tagged peptide adsorption to ionized region of nickel surface. Based on the previous experiments, the peptide interaction with one Ni ion is considered. In the QM/MM calculation, the imidazoles on the side chain of the peptide and the metal ion with several neighboring water molecules are treated as QM part calculated by "GAMESS", and the rest atoms are treated as MM part calculated by "TINKER". The integrated molecular orbital/molecular mechanics (IMOMM) method is used to deal with the QM part with the transitional metal. By using the QM/MM method, we optimize the structure of the synthetic peptide chelating with a Ni ion. Different chelate structures are considered. The geometry parameters of the QM subsystem we obtained by QM/MM calculation are consistent with the available experimental results. We also perform a classical molecular dynamics (MD) simulation with the experimental parameters for the synthetic peptide adsorption on a neutral Ni(100) surface. We find that half of the His-tags are almost parallel with the substrate, which enhance the binding strength. Peeling of the peptide from the Ni substrate is simulated in the aqueous solvent and in vacuum, respectively. The critical peeling forces in the two environments are obtained. The results show that the in-tidazole rings are attached to the substrate more tightly than other bases in this peptide.

Transonic Aeroelastic Numerical Simulation in Aeronautical Engineering

A lower-upper symmetric Gauss-Seidel (LU-SGS) subiteration scheme is constructed for time-marching of the fluid equations. The Harten-Lax-van Leer-Einfeldt-Wada (HLLEW) scheme is used for the spatial discretization. The same subiteration formulation is applied directly to the structural equations of motion in generalized coordinates. Through subiteration between the fluid and structural equations, a fully implicit aeroelastic solver is obtained for the numerical simulation of fluid/structure interaction. To improve the ability for application to complex configurations, a multiblock grid is used for the flow field calculation and transfinite interpolation (TFI) is employed for the adaptive moving grid deformation. The infinite plate spline (IPS) and the principal of virtual work are utilized for the data transformation between the fluid and structure. The developed code was first validated through the comparison of experimental and computational results for the AGARD 445.6 standard aeroelastic wing. Then, the flutter character of a tail wing with control surface was analyzed. Finally, flutter boundaries of a complex aircraft configuration were predicted.

Edge and Size Effects in Micro Composite Structure

Because of the load transfer effect of interface layer, the stress distribution inside the composite structure of film/substrate can be very different from the Timoshenko's model. In this paper, we give the derivation and analysis of such load transfer effect of shear-lag (S-L) model. The micro-structure size (boundary conditions) effect together with interface load transfer effect becomes more and more important as the microstructure size including the three dimensions of thickness, width and length shrinks. The microstructure size is also responsible for the so-called edge-induced stress. The edge effect and difference of S-L model and Timoshenko model are also demonstrated.

Molecular Dynamics Simulation of the Bio-Adhesion in Molecular Motors

Molecular dynamics (MD) simulation is employed to study the bio-adhesion in F1 ATP molecular motor. Histidine-peptide is widely used as linkage in micro systems because of its strong binding strength to metals. This paper focuses on the adhesion between a synthetic peptide containing 6xHis-tag (Gly-Gly-Lys-Gly-Gly-Lys-Gly-Gly-His-His-His-His-His-His) and metal substrate, which is used to define the position of the F1 ATP molecular motor on the metal substrate. It is shown that the binding strength between histidine and nickel substrate is the strongest, while that of copper is smaller and that of gold substrate is the smallest. From the result of simulation, we find that the stability of adhesion between histidine and the metal substate result of the ringed structure in histidine.

Experimental Study on Subcooled Pool Boiling in Microgravity Utilizing