On the existence and stability of double-walled armchair silicon carbide nanotubes

A systematic study of type 1 armchair double-walled SiC nanotubes (DWNTs) (n,n)@(m,m) (3≤n≤6;7≤m≤12) using the finite cluster approximation is presented. The geometries of the tubes have been spin optimized using the hybrid functional B3LYP (Becke’s three-parameter exchange functional and the Lee-Yang-Parr correlation functional) and the all-electron 3-21G* basis set. The study indicates that the stabilities of the double-walled SiC nanotubes are of the same order as those of single-walled SiC nanotubes suggesting the possibilities of experimental synthesis of both single-walled and double-walled SiC nanotubes. The binding energy per atom or the cohesive energy of the double-walled nanotubes depends not only on the number of atoms but also on the coupling of the constituent single-walled nanotubes. The formation energy of the DWNTs is found to be maximum when the interlayer separation is about 3.5 Å. The DWNTs (n,n)@(n+4,n+4) are found to have large formation energies. In particular, (5,5)@(9,9) DWNT is the most stable tube in our study with a binding energy per atom of 5.07 eV, the largest formation energy of 12.39 eV, an interlayer separation of 3.58 Å and a “band gap” of 1.97 eV. All double-walled SiC nanotubes are found to be semiconductors, with the band gaps decreasing from single-walled nanotubes to double-walled nanotubes.     

Entanglement witness operator for quantum teleportation

The ability of entangled states to act as a resource for teleportation is linked to a property of the fully entangled fraction. We show that the set of states with their fully entangled fraction bounded by a threshold value required for performing teleportation is both convex and compact. This feature enables the existence of Hermitian witness operators, the measurement of which could distinguish unknown states useful for performing teleportation. We present an example of such a witness operator illustrating it for different classes of states.     

Molecular interaction of oxazine dyes in aqueous solution: Temperature dependent molecular disposition of the aggregates

Temperature dependent molecular interaction of oxazine dyes, viz., brilliant cresyl blue (C.I. Basic dye), cresyl violet (C.I. Basic violet 3) and nile blue (C.I. Basic blue 12) are studied in aqueous media within a concentration range of 5.0 × 10^− 6 M to 8.0 × 10^− 4 M by UV-visible absorption spectroscopy. The effect of temperature on the geometrical structure of the dimer in solution along with the dimerization equilibria is explained in terms of electrostatic and hydrophobic interactions. Modified non-covalent interaction between two monomer molecules in a dimer as a function of temperature affects the extinction coefficient as well as the geometrical disposition of the dimers and this is well manifested in the exciton splitting of the dimer spectra. The angle θ between main oscillators of the two monomer molecules in a dimer increases by 1.94° for brilliant cresyl blue, whereas an increase of 4.32° and 1.73° were observed for cresyl violet and nile blue respectively due to the increase of temperature from 20 °C to 60 °C.     

High dimensional model representation method for fuzzy structural dynamics

Uncertainty propagation in multi-parameter complex structures possess significant computational challenges. This paper investigates the possibility of using the High Dimensional Model Representation (HDMR) approach when uncertain system parameters are modeled using fuzzy variables. In particular, the application of HDMR is proposed for fuzzy finite element analysis of linear dynamical systems. The HDMR expansion is an efficient formulation for high-dimensional mapping in complex systems if the higher order variable correlations are weak, thereby permitting the input-output relationship behavior to be captured by the terms of low-order. The computational effort to determine the expansion functions using the α-cut method scales polynomically with the number of variables rather than exponentially. This logic is based on the fundamental assumption underlying the HDMR representation that only low-order correlations among the input variables are likely to have significant impacts upon the outputs for most high-dimensional complex systems. The proposed method is first illustrated for multi-parameter nonlinear mathematical test functions with fuzzy variables. The method is then integrated with a commercial finite element software (ADINA). Modal analysis of a simplified aircraft wing with fuzzy parameters has been used to illustrate the generality of the proposed approach. In the numerical examples, triangular membership functions have been used and the results have been validated against direct Monte Carlo simulations. It is shown that using the proposed HDMR approach, the number of finite element function calls can be reduced without significantly compromising the accuracy.     

An iterative approach for nonproportionally damped systems

Modal analysis of nonproportionally damped linear dynamic systems is considered. Dynamic response of such systems can be expressed by a modal series in terms of complex modes. Normally state-space based methods or approximate perturbation methods are necessary for the computation of complex modes. In this paper, an iterative method to calculate complex modes from classical normal modes for general linear systems is proposed. A simple numerical algorithm is developed to implement the iterative method. The new method is illustrated using a numerical example.     

Canarene: a triterpenoid with a unique carbon skeleton from Canarium schweinfurthii

Canarene (1), a triterpene with an unprecedented carbon backbone, was isolated from Canarium schweinfurthii . It is the first member of a new class of triterpenoids, for which the name "canarane' is proposed. 1 showed weak α-glucosidase inhibitory activity, and its structure was unambiguously deduced by single-crystal X-ray diffraction.     

New Hydrazides and Thiosemicarbazides Derived from Ethylenedioxythiophene as Potential Anticonvulsants

A series of ethyl 7-({2-[(substituted)carbonyl]hydrazino}carbonyl)-2,3-dihydrothieno [3,4-b][1,4]dioxine-5-carboxylates (5–13) and ethyl 7-{[({2-[(substituted)carbonyl]hydra-zino}carbonothioyl)amino]carbonyl}-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxy-lates (15–20) were synthesized in good yield by condensing ethyl-7-(chlorocarbonyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxylate (4) with suitable hydrazides. The newly synthesized compounds were characterized using FTIR, ¹H NMR, ¹³C NMR, mass spectroscopy, and elemental analyses. The anticonvulsant activity of all the title compounds was investigated against maximal electroshock-induced seizures (MES) and pentylenetetrazole (PTZ)-induced convulsion models. None of the compounds showed toxicity at the maximum dose of 2000 mg/kg. Almost all the compounds showed protection in flexion and extension stage against induced convulsion. Among them, naphthyloxy-substituted derivatives exhibited very good response against induced seizures.

Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.     

Current–voltage and capacitance–voltage studies of nanocrystalline CdSe/Au Schottky junction interface

Journal of Nanoparticle Research - CdSe nanocrystalline thin films have been synthesized on indium tin oxide (ITO) substrates by an electrodeposition technique. A Schottky junction device in the...