Hydrogen–hydrogen bonding: The current density perspective

Current density plots of closed‐shell intermolecular H? H interactions characterized by a bond critical point (BCP) show two vortices separated by a saddle, a pattern which allows for a clear definition of a pair current strength. This H? H current strength turns out to be roughly related to the potential energy density at the BCP and then to the dissociation energy. The same pattern is also recognizable, at least for an azimuthal orientation of a field perpendicular to the H? H line, for the intramolecular interactions previously investigated to propose the H? H bonding. In the case of the H atoms of the bay region of polycyclic aromatic hydrocarbons, the current of the H? H delocalized diatropic vortex gives a quantitative indication of stabilization; however, on rotation of the field and the subsequent onset of a bay‐delocalized paratropic vortex (a typical signature of antiaromaticity), the diatropic vortex can be reshaped or it can even disappear, consistently with its smallness, and thus showing the effect of other more relevant interactions. © 2015 Wiley Periodicals, Inc.     

关于求解随机用户均衡问题的截断拟牛顿型信赖域法研究

信赖域法是一种保证全局收敛性的优化算法,为避免Hessian矩阵的计算,基于拟牛顿校正公式构造了求解带线性等式约束的非线性规划问题的截断拟牛顿型信赖域法.首先给出了截断拟牛顿型信赖域法的构造过程及具体步骤;然后针对随机用户均衡模型中变量和约束的特点对算法进行了修正,并将多种拟牛顿校正公式下所得结果与牛顿型信赖域法的结果进行了比较,结果发现基于对称秩1校正公式的信赖域法更为合适.最后基于数值算例结果得到了一些在算法编程过程中的重要结论,对其它形式信赖域法的编程实现具有一定的参考意义.     

UHPLC-DAD Characterization of Origanum vulgare L. from Atacama Desert Andean Region and Antioxidant,Antibacterial and Enzyme Inhibition Activities

The Lamiaceae family is an important source of species among medicinal plants highly valued for their biological properties and numerous uses in folk medicine. Origanum is one of the main genera that belong to this family. The purpose of the study was to determine the phenolic composition of the Origanum vulgare extract and evaluate the antimicrobial, antioxidant, and inhibitory activities of this species that grows in the Andean region of the Atacama Desert. High-performance liquid chromatography was performed to determine the main phenols. Rosmarinic acid was identified as the predominant phenolic compound in this species (76.01 mg/100 g DW), followed by protocatechuic acid, which to our knowledge, no previous study reported similar concentrations in O. vulgare. The oregano extract exhibited a content of total phenolic (3948 mg GAE/100 g DW) and total flavonoid (593 mg QE/100 g DW) with a higher DPPH antioxidant activity (IC₅₀ = 40.58 µg/mL), compared to the same species grown under other conditions. Furthermore, it was found to inhibit α-glucosidase activity with an IC₅₀ value (7.11 mg/mL) lower than acarbose (129.32 mg/mL). Pseudomonas syringae and Pantoea agglomerans (both MIC 0.313 mg/mL and MBC 1.25 mg/mL) were the bacteria most susceptible to oregano extract with the lowest concentration necessary to inhibit bacterial growth. These results open the door for the potential use of this plant to manage chronic diseases, and they expand the knowledge of the species cultivated in arid environmental conditions.     

Numerical and experimental study of turbulent impinging twin-jet flow

The two dimensional impinging circular twin-jet flow with no-cross flow is studied numerically and experimentally. The theoretical predications are carried out through numerical procedure based on finite volume method to solve the governing mass, momentum, turbulent kinetic energy and turbulent kinetic energy dissipation rate. The parameters studied were jet Reynolds number (9.5 × 10⁴  Re  22.4 × 10⁴), nozzle to plate spacing (3  h/d  12), nozzle to nozzle centerline spacing (l/d = 3, 5 and 8) and jet angle (0°  θ  20°). It is concluded that the stagnation primary point moves away in the radial main flow direction by increasing the jet angle. This shift becomes stronger by increasing the nozzle to nozzle centerline spacing (l/d). A secondary stagnation point is set up between two jets. The value of pressure at this point decreases by decreasing Reynolds number and/or increasing the jet angle.

The sub atmospheric region occurs on the impingement plate. It increases strongly by increasing Reynolds number and decreases as the jet angle and/or a nozzle to plate spacing increases. The spreading of jet decreases by increasing nozzle to plate spacing. The intensity of re-circulation zone between two jets decreases by increasing of h/d and jet angle. The increase of turbulence kinetic energy occurs within high gradient velocity.     

FINITE LAYER ANALYSIS FOR SEMI-INFINITE SOILS (Ⅰ)——GENERAL THEORY

In the present paper a finite layer method is studied for the elastodynamics of transverse isotropic bodies. With this method, semi-infinite soils can be considered as an transverse isotropic half-space, its material functions varying with depth. Dividing the half.space into a series of layers in the direction of depth the material fimetioms in each layer are simulated by exponential fumctions Consequently, the fundamental equations to be solved can be simplified if the fouricr transform with repsect to coordinates is used. We have obtained the relationship between the "layer forces" and "layer displacements". This finite layer method, in fact, can also be called a semi-analytical method. It possesses those advantages as the usual semi-analytical methods do, and can be used to analyse the problem of the interaction between soils and structures.     

幂硬化介质中平面应力动态裂纹的尖端弹塑性场

本文采用塑性动力学方程,对幂硬化介质中平面应力动态裂纹尖端场进行了渐近分析,其结果表明:在裂纹尖端附近,应力具有的奇异性,应变具有的奇异性,其中A是一个与塑性区尺寸有关的常数因子,r是离开裂纹尖端的距离,n为硬化指数,文中给出了尖端场的控制参量D,它依赖于马赫数;并且给出了各物理量的角函数。     

Fluid Flows Through Two-Dimensional Channels of Composite Materials

The present analysis relates to the study of the full two-dimensional Brinkman equation representing the fluid flow through porous medium. The steady, incompressible fluid flow, with a negligible gravitational force, is constrained to flow in an infinitely long channel in which the height assumes a series of piecewise constant values. The control volume method is used to solve the Brinkman equation which involves the parameter, =/Da, where Da is the Darcy number and is the ratio of the fluid viscosity _f to the effective viscosity . An analytical study in the fully developed section of the composite channel is presented when the channel is of constant height and composed of several layers of porous media, each of uniform porosity. In the fully developed flow regime the analytical and numerical solutions are graphically indistinguishable. A geometrical configuration involving several discontinuities of channel height, and where the entry and exit sections are layered, is considered and the effect of different permeabilities is demonstrated. Further, numerical investigations are performed to evaluate the behaviour of fluid flow through regions which mathematically model some geological structures of various sizes, positions and permeability, for example a fault or a fracture, where the outlet channel is offset at different levels. The effect on the overall pressure gradient is also considered.