Periodic boundary versus quantum cluster approaches in the simulation of a nanoenergetic metallic model-system: Ni/Al(1 1 1) surface reactions

The adsorption of a Ni atom on the Al(1 1 1) surface, considered as the first elementary step of the formation of the energetic bimetallic model-system Ni/Al, is studied using two techniques: a plane-wave periodic boundary model and a quantum cluster approach. Geometric structures and associated adsorption energies are detailed and systematically compared. The penetration of Ni atoms in the Aluminium surface in interstitial sites is generally observed. From a modelling point of view, results indicate that precaution must be taken with the cluster approach as the results depend strongly on the constraints imposed on the cluster edges.     

<Emphasis Type="Italic">N</Emphasis>=2 de Sitter Super-symmetry Algebra

It was shown that N=1 super-symmetry algebra can be constructed in de Sitter space (Pahlavan et al. in Phys Lett. B 627:217–223, 2005), through calculation of charge conjugation in the ambient space notation (Moradi et al. in Phys. Lett. B 613:74, 2005; Phys. Lett. B 658:284, 2008). Calculation of N=2 super-symmetry algebra constitutes the main frame of this paper. N=2 super-symmetry algebra was presented in Pilch et al. (Commun. Math. Phys. 98:105, 1985). In this paper, we obtain an alternative N=2 super-symmetry algebra.     

Asymmetric cross-aldol reaction of isatin and ketones catalyzed by crude earthworm extract as efficient biocatalyst

ABSTRACT

The asymmetric cross-aldol reaction of simple ketones (acetone, cyclohexanone) with isatin derivatives in the presence of crude extract from earthworms as green and effective biocatalyst proceeds easily in MeCN/H₂O (1:1) as solvent to afford 3-hydroxy-2-oxindoles derivatives. Ten compounds were synthesized in high yields (62–88%) and moderate ee (29–42%). Structure of the synthesized compounds has been characterized on the basis of NMR spectra and CHN analysis. The ee of the obtained compounds was determined by chiral phase HPLC analysis.     

Comparative Study of the Supercapacitive Performance of Three Ferrocene-Based Structures: Targeted Design of a Conductive Ferrocene-Functionalized Coordination Polymer as a Supercapacitor Electrode

As redox-active based supercapacitors are known as highly desirable next-generation supercapacitor electrodes, the targeted design of two ferrocene-functionalized (Fc(COOH)₂) clusters based on coinage metals, [(PPh₃)₂AgO₂CFcCO₂Ag(PPh₃)₂]₂ ⋅ 7 CH₃OH (SC₁: super capacitor) and [(PPh₃)₃CuO₂CFcCO₂Cu(PPh₃)₃] ⋅ 3 CH₃OH (SC₂), is reported. Both structures are fully characterized by various techniques. The structures are utilized as energy storage electrode materials, giving 130 F g⁻¹ and 210 F g⁻¹ specific capacitance at 1.5 A g⁻¹ in Na₂SO₄ electrolyte, respectively. The obtained results show that the presence of Cu^I instead of Ag^I improves the supercapacitive performance of the cluster. Further, to improve the conductivity, the PSC₂ ([(PPh₃)₂CuO₂CFcCO₂]_∞), a polymeric structure of SC₂, was synthesized and used as an energy storage electrode. PSC₂ displays high conductivity and gives 455 F g⁻¹ capacitance at 3 A g⁻¹. The PSC₂ as a supercapacitor electrode presents a high power density (2416 W kg⁻¹), high energy density (161 Wh kg⁻¹), and long cycle life over 4000 cycles (93 %). These results could lead to the amplification of high-performance supercapacitors in new areas to develop real applications and stimulate the use of the targeted design of coordination polymers without hybridization or compositions with additive materials.     

A novel three-component reaction of a secondary amine and a 2-hydroxybenzaldehyde derivative with an isocyanide in the presence of silica gel: an efficient one-pot synthesis of benzo[b]furan derivatives

Reaction of an isocyanide with an iminium ion intermediate, formed by reaction between an electron-poor 2-hydroxybenzaldehyde derivative and a secondary amine in the presence of silica gel proceeds smoothly at room temperature to afford benzo[b]furan derivatives in high yields.     

Novel PVC-based coated graphite electrode for selective determination of quinoline yellow

Novel coated graphite electrode (CGE) for the determination of quinoline yellow (QY), an artificial food colorant, was evaluated based on the use of tetraphenylphosponium-QY ion-pair complex as the electroactive substance. The electrode revealed linear emf-pQY response over wide concentration ranges (1.0 × 10^?1 ～ 5.0 × 10^?5 M) with a slope ?30.1 ± 0.2 mV decade^?1 and a limit of detection of 4.0 × 10^?5 M. The electrode showed good stability, reproducibility and fast response (<5 s). It can be used in wide pH range (4.7–10.7) and was successfully applied to determination of quinoline yellow in artificial mixtures and commercial soft drinks. The results obtained with the electrode were in good agreement with the value obtained by using HPLC measurements, as an official method.     

Effective dielectric and photoelastic tensor components in thin layered superlattices

The effective photoelastic constants of a superlattice composed of thin alternating layers of orthorhombic symmetry are calculated as functions of dielectric, elastic and photoelastic constants of the constituents. In a preliminary step to this calculation, we also obtain the effective dielectric tensor for any symmetry of the layers. It is shown that appropriate combinations of these effective constants are arithmetic averages of the corresponding quantities in the constituents, each layer having a weight equal to its relative thickness.     

Power Spectrum in Krein Space Quantization

The power spectrum of scalar field and space-time metric perturbations produced in the process of inflation of universe, have been presented in this paper by an alternative approach to field quantization namely, Krein space quantization (Gazeau et al. in Class. Quantum Gravity 17:1415, 2000; Takook in Int. J. Mod. Phys. E 11:509, 2002; Rouhani and Takook in ). Auxiliary negative norm states, the modes of which do not interact with the physical world, have been utilized in this method. Presence of negative norm states play the role of an automatic renormalization device for the theory.     

Asymptotic Behavior of Quasi-Autonomous Expansive Type Evolution Systems in a Hilbert Space

We introduce the notion of almost expansive sequences and curves and study their ergodic and asymptotic properties in a Hilbert space H. We apply our results to study the asymptotic behavior of solutions to the quasi-autonomous expansive type evolution system (du/dt)(t) + f(t) ∈ Au(t) on [0, ∞).     

The Reaction of (N‐Isocyanimino)triphenylphosphorane with Biacetyl in the Presence of Aromatic Carboxylic Acids: Efficient One‐Pot Three‐Component Reaction for the Synthesis of 3‐(5‐Aryl‐1,3,4‐oxadiazol‐2‐yl)‐3‐hydroxybutan‐2‐one Derivatives

Reactions of biacetyl (=butane‐2,3‐dione) with (N‐isocyanimino)triphenylphosphorane in the presence of aromatic carboxylic acids proceed smoothly at room temperature and under neutral conditions to afford 3‐(5‐aryl‐1,3,4‐oxadiazol‐2‐yl)‐3‐hydroxybutan‐2‐one derivatives in high yields.