Superconductivity in (Cu0.5Tl0.25Li0.25)Ba2Ca2Cu3−ySiyO10−δ samples

The (Cu_0.5Tl_0.25Li_0.25)Ba₂Ca₂Cu_3?ySi_yO_10?δ (y = 0, 0.25 0.5, 0.75, 1.0, 1.25) superconductor samples have been prepared by solid-state reaction method. The critical temperature and as well as the magnitude of diamagnetism is increased up to Si concentration y = 1.0, however, from the doping level y = 1.25 a decrease in the critical temperature along with the vanishing of the diamagnetism was observed. The carrier’s in the conducting CuO₂/SiO₂ planes were optimized by carrying out post-annealing in oxygen and an increase in the critical temperature was observed in all Si doped samples. The doping efficiency of Cu_0.5Tl_0.5Ba₂O_4?δ charge reservoir layer in (Cu_0.5Tl_0.25Li_0.25)Ba₂Ca₂Cu_3?ySi_yO_10?δ (y = 0, 0.25 0.5, 0.75, 1.0, 1.25) samples is enhanced by doping Li⁺¹ ion; as alkali metals are known to easily loose their outer most electron which could be supplied to CuO₂/SiO₂ conducting planes and would suppress the anti-ferromagnetism in the inner conducting planes. The FTIR absorption measurements have provided an indirect evidence of Si substitution at in CuO₂ planes.     

Mixed convection flow of a micropolar fluid with radiation and chemical reaction

Effects of heat and mass transfer on the mixed convection flow of a magnetohydrodynamic (MHD) micropolar fluid bounded by a stretching surface have been investigated. Homotopy analysis procedure is adopted for computations of a set of coupled nonlinear ordinary differential equations. Numerical values of skin friction coefficient and Nusselt and Sherwood numbers are worked out. A comparative study is provided with the limiting available numerical solution. Copyright © 2010 John Wiley & Sons, Ltd.     

Si doped Cu0.5Tl0.5Ba2Ca2Cu3O10−δ superconductors

The Si doped (Cu_0.5Tl_0.5)Ba₂Ca₂Cu_3−ySi_yO_10−δ (y=0, 0.25, 0.5, 0.75, 1.0, 1.25) superconductor samples have been synthesized to investigate the effect of mobile carriers on the critical temperature and magnitude of diamagnetism of this family of cuprates. The Si doped samples have tetragonal structure as observed from the X-ray diffraction spectra. The c-axis length of the unit cell of (Cu_0.5Tl_0.5)Ba₂Ca₂Cu_3−ySi_yO_10−δ was increased after the increase of Si concentration, whereas the critical temperature and the magnitude of diamagnetism have been decreased. The decrease in T_c(0) and magnitude of diamagnetism is possibly due to the deficiency of carriers in CuO₂/SiO₂ planes caused by the +4 state of Si atoms. However, the post-annealing of these samples in oxygen atmosphere has increased the critical temperature and the magnitude of diamagnetism. The FTIR absorption measurements of (Cu_0.5Tl_0.5)Ba₂Ca₂Cu_3−ySi_yO_10−δ samples have shown a softening of the apical oxygen mode of the type Cu(1)O_ACu(2) and TlO_ACu(2) with increased concentration of Si in the unit cell; the softening of this mode is directly linked with the increase in the c-axis lattice parameter of the (Cu_0.5Tl_0.5)Ba₂Ca₂Cu_3−ySi_yO_10−δ superconductor.     

Dispersion properties of electron acoustic waves in degenerate and non‐degenerate quantum plasmas

The longitudinal response functions are used to generalize the dispersion properties of electron acoustic waves (EAWs) in the presence of quantum recoil, for isotropic, non‐relativistic, degenerate/non‐degenerate plasmas. In order to study the EAWs, the constituents of non‐degenerate (thermal) plasma are considered to be of two groups of electrons having different number density and temperature, namely the cold electrons and the hot electrons. Similarly in degenerate (Fermi) plasma the two population of electrons are considered to be the thinly populated and the thickly populated electrons. The sparsely populated electrons are termed as cold electrons while the densely populated ones are termed as hot electrons. The ions are stationary which form the neutralizing background. The absorption coefficients for Landau damping with the inclusion of the quantum recoil in both plasmas are calculated and discussed. The results are discussed in the context of laser‐produced plasma.     

Numerical Simulation of MHD Peristaltic Flow with Variable Electrical Conductivity and Joule Dissipation Using Generalized Differential Quadrature Method

In this paper, the MHD peristaltic flow inside wavy walls of an asymmetric channel is investigated, where the walls of the channel are moving with peristaltic wave velocity along the channel length. During this investigation,the electrical conductivity both in Lorentz force and Joule heating is taken to be temperature dependent. Also, the long wavelength and low Reynolds number assumptions are utilized to reduce the governing partial differential equations into a set of coupled nonlinear ordinary differential equations. The new set of obtained equations is then numerically solved using the generalized differential quadrature method(GDQM). This is the first attempt to solve the nonlinear equations arising in the peristaltic flows using this method in combination with the Newton-Raphson technique. Moreover, in order to check the accuracy of the proposed numerical method, our results are compared with the results of built-in Mathematica command NDSolve. Taking Joule heating and viscous dissipation into account, the effects of various parameters appearing in the problem are used to discuss the fluid flow characteristics and heat transfer in the electrically conducting fluids graphically. In presence of variable electrical conductivity, velocity and temperature profiles are highly decreasing in nature when the intensity of the electrical conductivity parameter is strengthened.     

Dissipative ion acoustic solitary waves in collisional,magneto‐rotating,non‐thermal electron–positron–ion plasma

The linear and non‐linear dynamics of ion acoustic waves are investigated in three‐component magnetized plasma consisting of cold inertial ions and non‐thermal electrons and positrons. The non‐thermal components are modelled by the hybrid distribution, representing the combination of two (kappa and Cairn's) non‐thermal distributions. The relevant processes, including the slow rotation of plasma along the magnetic field axis and collision between ions and neutrals, are taken into consideration. It is shown that the non‐linear dynamics of the considered system are governed by the Zakharov–Kuznetsov equation in modified form. In the general dissipation regime, the effects of the two non‐thermal distributions on the solitary waves are compared. The effects of other plasma parameters, such as collisional and rotational frequency, are also discussed in detail.     

Theoretical predictions of chemical degradation reaction mechanisms of RDX and other cyclic nitramines derived from their molecular structures

Analysis of environmental degradation pathways of contaminants is aided by predictions of likely reaction mechanisms and intermediate products derived from computational models of molecular structure. Quantum mechanical methods and force-field molecular mechanics were used to characterize cyclic nitramines. Likely degradation mechanisms for hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX) include hydroxylation utilizing addition of hydroxide ions to initiate proton abstraction via 2nd order rate elimination (E2) or via nucleophilic substitution of nitro groups, reductive chemical and biochemical degradation, and free radical oxidation. Due to structural similarities, it is predicted that, under homologous circumstances, certain RDX environmental degradation pathways should also be effective for octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) and similar cyclic nitramines. Computational models provided a theoretical framework whereby likely transformation mechanisms and transformation products of cyclic nitramines were predicted and used to elucidate in situ degradation pathways.     

The mechanism of unimolecular decomposition of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane. A computational DFT study

By using the B3LYP level of density functional theory, possible decomposition reaction pathways of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) in the gas phase have been investigated. We have found several types of reactions for this process: homolytic cleavage of an N-N bond to form the NO2* group; HONO elimination; C-C and C-N bonds breaking leading to ring opening; and H-migration. On the basis of the results of computation scanning of the potential energy surface, the most favorite pathway of CL-20 unimolecular decomposition that results in the formation of the stable aromatic compound 1,5-dihydrodiimidazo[4,5-b:4',5'-e]pyrazine has been proposed.     

The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study

The present study applies the Hierarchical Technology for Quantitative Structure–Activity Relationships (HiT QSAR) for (i) evaluation of the influence of the characteristics of 28 nitroaromatic compounds (some of which belong to a widely known class of explosives) as to their toxicity; (ii) prediction of toxicity for new nitroaromatic derivatives; (iii) analysis of the effects of substituents in nitroaromatic compounds on their toxicity in vivo. The 50% lethal dose concentration for rats (LD₅₀) was used to develop the QSAR models based on simplex representation of molecular structure. The preliminary 1D QSAR results show that even the information on the composition of molecules reveals the main tendencies of changes in toxicity. The statistic characteristics for partial least squares 2D QSAR models are quite satisfactory (R ² = 0.96–0.98; Q ² = 0.91–0.93; R ² _test = 0.89–0.92), which allows us to carry out the prediction of activity for 41 novel compounds designed by the application of new combinations of substituents represented in the training set. The comprehensive analysis of toxicity changes as a function of substituent position and nature was carried out. Molecular fragments that promote and interfere with toxicity were defined on the basis of the obtained models. It was shown that the mutual influence of substituents in the benzene ring plays a crucial role regarding toxicity. The influence of different substituents on toxicity can be mediated via different C–H fragments of the aromatic ring. Electronic supplementary material  The online version of this article (doi:) contains supplementary material, which is available to authorized users.