Syntheses and molecular structures of four inorganic–organic hybrid compounds from N-containing aromatic bases and perchlorometallates of Zn,Cu, Sn,and Fe

Four organic–inorganic crystals, [(HL1)₂(ZnCl₄)]·H₂O (1) (L1?=?2-methylquinoline), [(HL1)₂(CuCl₄)] (2), [(HL2)₂SnCl₆] (3) (L2?=?6-bromobenzo[d]thiazol-2-amine), and [(HL3)FeCl₄] (4) (L3?=?5,7-dimethyl-1,8-naphthyridine-2-amine), derived from N-containing aromatic Brønsted bases and metal(II) chlorides (zinc(II) chloride, copper(II) chloride dihydrate, tin(II) chloride dihydrate, and iron(III) chloride hexahydrate) were prepared at room temperature and characterized by IR, X-ray structure analysis, elemental analysis, and TG analysis. The crystals are built up by perchlorometallates (Zn, Cu, Sn, and Fe) associated with organic cations through multiple non-covalent associations. X-ray diffraction analysis reveals that 1 and 2 have 3-D network structures built from hydrogen bonds between the cations and chlorometallates. Water molecules play an important role in structure extension in 1. Anhydrous 3 and 4 produced from 2-aminoheterocyclic derivatives display 2-D sheet structures. Arrangements of anions and cations are dominated by shape and size of cations, and also by the different structures of the chlorometallates as well as non-bonding interactions in the crystal structures. Except for 1, the other compounds are thermally stable below 240°C.     

Hybrid mesh adaptation applied to industrial numerical combustion

This paper presents an anisotropic mesh adaptation method applied to industrial combustion problems. The method is based on a measure of the distance between two Riemannian metrics called metric non‐conformity. This measure, which can be used to build a cost function to adapt meshes comprising several types of mesh elements, provides the basis for a generic mesh adaptation approach applicable to various types of physical problems governed by partial differential equations. The approach is shown to be applicable to industrial combustion problems, through the specification of a target metric computed as the intersection of several Hessian matrices reconstructed from the main variables of the governing equations. Numerical results show that the approach is cost effective in that it can drastically improve the prediction of temperature and species distributions in the flame region of a combustor while reducing computational cost. The results can be used as a basis for pollutant prediction models. Copyright © 2011 John Wiley & Sons, Ltd.     

A Hybrid Approach to Scheduling with Earliness and Tardiness Costs

A hybrid technique using constraint programming and linear programming is applied to the problem of scheduling with earliness and tardiness costs. The linear model maintains a set of relaxed optimal start times which are used to guide the constraint programming search heuristic. In addition, the constraint programming problem model employs the strong constraint propagation techniques responsible for many of the advances in constraint programming for scheduling in the past few years. Empirical results validate our approach and show, in particular, that creating and solving a subproblem containing only the activities with direct impact on the cost function and then using this solution in the main search, significantly increases the number of problems that can be solved to optimality while significantly decreasing the search time.     

Zero Dissipative, Explicit Numerov-Type Methods for Second Order IVPs with Oscillating Solutions

New explicit, zero dissipative, hybrid Numerov type methods are presented in this paper. We derive these methods using an alternative which avoids the use of costly high accuracy interpolatory nodes. We only need the Taylor expansion at some internal points then. The method is of sixth algebraic order at a cost of seven stages per step while their phase lag order is fourteen. The zero dissipation condition is satisfied, so the methods possess an non empty interval of periodicity. Numerical results over some well known problems in physics and mechanics indicate the superiority of the new method.     

一类混杂动态系统的能控性（I）——基本结果

首次将时滞现象引入到线性切换系统的模型中，研究含有时滞线性切换系统的能控性及其判定条件．全部工作由三部分组成，第I部分首先，提出含时滞的线性切换系统的数学模型，并介绍切换系统的基本概念——切换序列．其次，引入列空间、循环不变子空间和广义循环不变子空间等基本几何概念，给出一些有关概念的基本性质，特别是分离引理．然后以一个基本引理的形式揭式某一积分方程的解集与广义循环不变子空间之间的联系，这个引理将在能控性的判定中起关键作用．这些概念和引理都将作为以后展开能控性分析所必需的研究工具．     

一类混杂动态系统的能控性(Ⅲ)——含多时滞的情形

首次将时滞现象引入到线性切换系统的模型中,研究含有时滞线性切换系统的能控性及其判定条件。全部工作由三部分组成。第Ⅲ部分,主要研究含多时滞的线性切换系统的能控性及其判定规则。首先给出周期型系统的单周能控性和多周期能控性的定义和充要条件,其次给出非周期系统的能控性的定义和充要条件。最后,研究时滞大小不一致的情形,指出能控性与时滞大小无关。     

A comparative study on the interaction between tin(II) porphyrin and selected group 8B metals for potential application as reduction catalysts

We study the interaction between tin(II) porphyrin (SnPor) with platinum and non-precious Group 8B metals (iron, cobalt and nickel) by density functional theory and discuss the electronic properties of the resulting products. We also model the interaction of the resulting compounds with water where applicable. Our studies indicate that, SnPor-Ni possesses electronic properties similar to SnPor-Pt, suggesting that it may possess similar photocatalytic properties for reduction reactions, such as converting water to hydrogen gas.     

Microencapsulation of TiO2 Nanoparticles with Polymer by Rapid Expansion of Supercritical Solution

A novel preparation method is reported for the microencapsulation of TiO₂ nanoparticles by rapid expansion of supercritical solution with a nonsolvent. A suspension of TiO₂ nanoparticles in carbon dioxide containing a cosolvent and dissolved polymer is sprayed through a nozzle to atmospheric pressure. After rapid expansion, polymer microspheres were obtained. The microspheres do not tend to agglomerate, since the pure cosolvent is a nonsolvent for the polymer. The structure and morphology of microspheres were investigated by SEM, TEM and XRD. The obtained polymer microspheres are microcapsules of TiO₂ nanoparticles. The mean particle diameter and particle size distribution of microcapsules, could be controlled by changing the polymer concentration, pre-expansion pressure, temperature and injection distance. The polymer feed compositions are more effective than other factors on the control of particle size.     

Immobilization of RuS2 Nanoparticles Prepared in Reverse Micellar System onto Thiol-Modified Polystyrene Particles and their Photocatalytic Properties

RuS₂ nanoparticles, smaller than 3 nm in diameter, were prepared by H₂S gas injection into the AOT/isooctane reverse micellar solution containing RuCl₃ aqueous solution. The nanoparticle size was found to be independent of the W_o (water content) value of the reverse micellar system, as shown by TEM observation. The recovery and immobilization of the RuS₂ nanoparticles from reverse micelles onto thiol-modified polystyrene particles (PSt-SH) were successfully carried out, by the addition of PSt-SH into the reverse micellar solution under conditions of mild stirring. The resulting composites, PSt-RuS₂, showed photocatalytic activity for H₂ generation form aqueous solution containing 2-propanol and Na₂SO₃ as sacrificial electron donors.