Aza-Michael reaction: selective mono- versus bis-addition under environmentally-friendly conditions

Aza-Michael reactions between primary amines and methyl propenoate have been investigated under environmentally-friendly solventless heterogeneous catalysis in order to obtain the mono- or the bis-adduct. The reaction conditions can be altered so as to maximise the yields of the required product with high selectivity.     

Influence of aspect ratio and anisotropy distribution in ordered CoNi nanowire arrays

The size effects on magnetic properties of nanowires arrays were studied varying the nanowires diameter and maintaining the same periodicity among them, for two different nominal compositions of Co and Ni in the alloy form. The competition among magnetocrystalline and shape anisotropies changes drastically from smallest to biggest diameters altering the easy axis direction. In the case of 75% of Co in alloy, experimental values of the effective anisotropy constant (K_eff) vary from positive to negative depending on the diameter, which means a reversal of the easy axis direction. For 50% of Co the shape anisotropy dominates over the magnetocrystalline for all studied diameters.     

Surface modification by graphene oxide:An efficient strategy to improve the performance of activated carbon based supercapacitors

An efficient and cost-effective strategy to modificate the surface of active carbon (AC), form a 3D-conductive network, and therefore improve the electrochemical performance of AC based supercapacitor was developed.     

Al(HSO4)3 and Al2O3-SO3H as Efficient Catalysts for Modified Preparation of 3,4-Dihydropyrimidin-2 (1H)-ones/thiones

An environmentally friendly procedure for the preparation of dihydropyrimidinone derivatives or their sulfur analogues under thermal solvent-free conditions in the presence of aluminium hydrogen sulfate [Al(HSO₄)₃] and alumina sulfuric acid (Al₂O₃-SO₃H) as heterogeneous catalysts was developed.     

多孔活性自燃金属的光谱辐射特性研究

多孔活性金属材料因为内部存在大量的孔隙，大大地增加了与空气的接触面积，使得其在空气中的燃烧较为猛烈，燃烧温度迅速上升。其燃烧过程属于固体燃烧的范畴，较为复杂。以镁为例，通过建立燃烧模型，来研究多孔活性金属的光谱辐射特性。首先，建立氧气总消耗量与活性金属剩余质量的关系，研究氧气在活性金属孔隙内的扩散浓度关系，通过求解活性金属热平衡方程得到活性金属燃烧过程中温度与时间的关系式，进而得到活性金属的峰值光谱辐射强度表达式；然后，将模型计算的仿真结果与红外热像仪测得的实验结果对比，结果表明，模型的计算结果与实验结果相一致，误差在了10%以内；最后，通过建立的燃烧模型来研究活性金属燃烧规律以及其光谱辐射特性，解决了高空、高速下的活性金属光谱辐射强度难以实验获得的问题，大大减小了实验成本与时间。分别对比不同时间活性金属箔片在1～3，3～5以及8～12 μm波段下的辐射强度，得出活性金属燃烧时的辐射强度主要集中在3～5 μm波段的结论。研究结果表明：自燃金属最大燃烧温度随高度的增加逐渐下降，随气流速度的增加先增加后减小，在速度为30 m·s-1时，温度达到最大；自燃金属的光谱辐射强度在2～6 μm波段达到最大。该模型也可以用来研究其他活性金属的燃烧特性。     

Functional Fe–Pd nanomaterials synthesized by template-assisted methods

In this work, we highlight our recent progress in the synthesis and characterization of functional nanomaterials based on Fe–Pd ferromagnetic alloys by means of template-assisted deposition techniques employing highly ordered nanoporous alumina membranes, such as ordered arrays of nanowires and antidots thin films. Special attention is paid on their basic magnetic properties, such as coercivity, remanence and magnetic anisotropy, and their dependence on the microstructure and morphological parameters of the ordered arrays.     

Dynamic Mechanical Properties of Activated Carbon–Filled Epoxy Nanocomposites

Nano-activated carbons obtained from oil palm empty fiber bunch (AC-EFB), bamboo stem (AC-BS), and coconut shells (AC-CNS) were reinforced in epoxy matrix to fabricate epoxy nanocomposites. The dynamic mechanical analysis of epoxy nanocomposites was carried out, and 5% AC-CNS treated with KOH-filled epoxy composites displayed the highest storage modulus of all the activated carbon–filled epoxy composites. The incorporation of a small amount of AC-BS, AC-EFB, and AC-CNS to the epoxy matrix enhanced the damping characteristics of the epoxy nanocomposites. The 5% AC-EFB treated with H₃PO₄ filled epoxy composites showed the highest glass transition temperature (T_g) in all temperature ranges.     

QMX: A versatile environment for hybrid calculations applied to the grafting of Al2Cl3Me3 on a silica surface

We present a new software to easily perform QM:MM and QM:QM' calculations called QMX. It follows the subtraction scheme and it is implemented in the Atomic Simulation Environment (ASE). Special attention is paid to couple molecular calculations with periodic boundaries approaches. QMX inherits the flexibility and versatility of the ASE package: any combination of methods namely force field, semiempirical, first principle, and ab initio, can be used as hybrid potential energy surface (PES). Its ease of use is demonstrated by considering the adsorption of Al₂Cl₃Me₃ on silica surface and by combining different levels of theory (from standard DFT to MP2 calculations) for the so‐called High Level cluster with standard PW91 density functional theory calculations for the Low Level environment. It is shown that the High Level cluster must contain the silanol group close to the aluminum atoms. The bridging adsorption is favored by 58 kJ mol^?1 at the MP2:PW91 level with respect to the terminal position. Using large clusters at the MP2:PW91 level, it is shown that PW91 calculations are sufficient for structure optimization but that embedded methods are required for accurate energy profiles. © 2013 Wiley Periodicals, Inc.     

Removal of Cyanide from Aqueous Solutions by Adsorption on Activated Carbon Prepared from Lignocellulosic By-products

Cyanide is considered one of the most dangerous compounds for the environment. They are discharged by various industries: chemical and metallurgical processes (extraction of gold and silver) and food industries. Adsorption is among the most used processes for elimination of cyanides particularly for the low concentrations. In this work, the cyanide removal is carried out by adsorption onto activated carbons prepared from olive stones and coffee ground. So we can promote this by-product as an inexpensive adsorbent. The prepared activated carbons are characterized by scanning electron micrograph and by determination of the physicochemical properties and specific surface area. All the adsorption experiments were performed in batch mode on synthetic water cyanide (KCN) at pH 10.8–11.0 to avoid volatilization of very toxic HCN. To describe the adsorption kinetics, the kinetic models of pseudo-first-order, pseudo-second-order, and intra-particle diffusion were applied. The experimental equilibrium data for adsorption of free cyanide were analyzed by the Langmuir, Freundlich, and Temkin isotherm models.     

Fractal Aperture Distribution of Activated Carbon Fiber and Adsorption Behavior to Low‐Density Benzene Steam

Based on the J(x) fractal distribution function of aperture given by Jaroniec, this article suggests another function K(x), a variant of J(x) but offering new insight. We then use these two functions to characterize three kinds of activated carbon fiber (ACF) of different specific areas. This article also provides the fractal distribution of the aperture and the isotherm of nonpolarity benzene steam on the ACF specimens and the relationship between them.