Study on the covalence of Cu and chemical bonding in an inorganic fullerene-like molecule, [CuCl]_(20)[Cp~*FeP_5]_(12)[Cu-(CH_3CN)_2~+Cl~-]_5, by a density functional approach

The titled inorganic fullerene-like molecule (hereafter abbreviated as IFM) was recently synthe-sized by Bai et al.[1], which attracts a lot of interests from inorganic and organometallic chemists, and questions are raised for this smart molecule: (ⅰ) Why CuCl can react with Cp*FeP5 in solvent CH3CN to form IFM? (ⅱ) What is the nature of chemical bond-ing? (ⅲ) What is the covalence of Cu in this mole-cule? In this paper we intend to answer these questions in terms of the soft-hard …     

Hydromagnetic rotating flow of a fourth‐order fluid past a porous plate

The rotating flow in the presence of a magnetic field is a problem belonging to hydromagnetics and deserves to be more widely studied than it has been to date. In the non‐linear regime the literature is scarce. We develop the governing equations for the unsteady hydromagnetic rotating flow of a fourth‐order fluid past a porous plate. The steady flow is governed by a boundary value problem in which the order of differential equations is more than the number of available boundary conditions. It is shown that by augmenting the boundary conditions based on asymptotic structures at infinity it is possible to obtain numerical solutions of the nonlinear hydromagnetic equations. Effects of uniform suction or blowing past the porous plate, exerted magnetic field and rotation on the flow phenomena, especially on the boundary layer structure near the plate, are numerically analysed and discussed. The flow behaviours of the Newtonian fluid and second‐, third‐ and fourth‐order non‐Newtonian fluids are compared for the special flow problem, respectively. Copyright © 2004 John Wiley & Sons, Ltd.     

The long‐time behaviour of the thermoconvective flow in a porous medium

For the Boussinesq approximation of the equations of coupled heat and fluid flow in a porous medium we show that the corresponding system of partial differential equations possesses a global attractor. We give lower and upper bounds of the Hausdorff dimension of the attractor depending on a physical parameter of the system, namely the Rayleigh number of the flow. Numerical experiments confirm the theoretical findings and raise new questions on the structure of the solutions of the system. Copyright © 2004 John Wiley & Sons, Ltd.     

Local adsorption sites and bondlength changes in Ni(1 0 0)/H/CO and Ni(1 0 0)/CO

The local adsorption geometry of CO adsorbed in different states on Ni(1 0 0) and on Ni(1 0 0) precovered with atomic hydrogen has been determined by C 1s (and O 1s) scanned-energy mode photoelectron diffraction, using the photoelectron binding energy changes to characterise the different states. The results confirm previous spectroscopic assignments of local atop and bridge sites both with and without coadsorbed hydrogen. The measured Ni–C bondlengths for the Ni(1 0 0)/CO states show an increase of 0.16 ± 0.04 Å in going from atop to bridge sites, while comparison with similar results for Ni(1 1 1)/CO for threefold coordinated adsorption sites show a further lengthening of the bond by 0.05 ± 0.04 Å. These changes in the Ni–CO chemisorption bondlength with bond order (for approximately constant adsorption energy) are consistent with the standard Pauling rules. However, comparison of CO adsorbed in the atop geometry with and without coadsorbed hydrogen shows that the coadsorption increases the Ni–C bondlength by only 0.06 ± 0.04 Å, despite the decrease in adsorption energy of a factor of 2 or more. This result is also reproduced by density functional theory slab calculations. The results of both the experiments and the density functional theory calculations show that CO adsorption onto the Ni(1 0 0)/H surface is accompanied by significant structural modification; the low desorption energy may then be attributed to the energy cost of this restructuring rather than weak local bonding.     

Existence of global strong solution to the micropolar fluid system in a bounded domain

In this paper we are concerned with the initial boundary value problem of the micropolar fluid system in a three dimensional bounded domain. We study the resolvent problem of the linearized equations and prove the generation of analytic semigroup and its time decay estimates. In particular, L^p–L^q type estimates are obtained. By use of the L^p–L^q estimates for the semigroup, we prove the existence theorem of global in time solution to the original nonlinear problem for small initial data. Furthermore, we study the magneto‐micropolar fluid system in the final section. Copyright © 2005 John Wiley & Sons, Ltd.     

磁拱的运动学无力场

本文首先推导了完全导电流体内运动学磁拱无力场的基本方程，接着考虑了静态解和不定常相似性解．     

Effect of borohydride as reducing agent on the structures and electrochemical properties of Pt/C catalyst

In this paper, we found that boron deposited on the surface of support when sodium borohydride used as reducing agent during the preparation of Pt/C catalyst. The deposition of boron markedly reduces particle size of Pt, raises electrochemical active surface (EAS) area of catalyst and electrochemical activity for hydrogen evolution or oxygen reduction reaction (ORR) compared with which prepared using other reducing agents (hydrogen and formaldehyde).     

Mutual solubilities of hydrocarbons and water with the CPA EoS

The knowledge of hydrocarbon/water phase equilibria is important in the design and operation of equipment for petroleum transport and refining and petrochemical plants. The presence of water in a hydrocarbon mixture can affect the product quality and damage the operation equipment due to corrosion and formation of gas hydrates. Tracing the concentration of hydrocarbons in aqueous media is also important for technical purposes like preventing oil spills and for ecological concerns such as predicting the fate of these organic pollutants in the environment.     

Champ de vitesse dans un échangeur à vortex en régime turbulentHeat exchanger velocity field with turbulent inlet condition

We consider the isothermal flow through a cylindrical flat chamber, a model of some particular heat exchanger, for which LDV measurements and a numerical simulation have been performed. Experimental results show the establishment of an important vortex zone, the secondary flow extending all along the chamber radius. This observation leads to an expected significant increase of the fluid mixing. Results issued from the numerical simulation appear to be in close agreement with experimental data. Nevertheless, the k–ε model used here must be improved to obtain a better approach near the vortex centre. To cite this article: S. Petitot et al., C. R. Mecanique 330 (2002) 593–599.