Strong electron correlation of Re 5d electrons in Ca2FeReO6

We have investigated the electronic structure of a double perovskite Ca2FeReO6 using photoemission spectroscopy and LDA+U bandstructure calculations. Small spectral weight at the Fermi level observed above the metal–insulator transition temperature, gradually disappears with decreasing T, forming a small (≤50 meV) energy gap. To reproduce this small energy gap, we require a very large effective U (Ueff) for Re (4 eV) in addition to Ueff of 4 eV for Fe. From simple calculations in terms of the ionic radii, we demonstrate that the Fe–Re bandwidth is smaller than that of Fe–Mo in Ca2FeMoO6, which should yield a strong electron correlation in the Re 5d bands.

Decoupling of diffusion from viscosity: Difference scenario for translational and rotational motions

Recent experiments have indicated a dramatically different viscosity dependence of the translational and the rotational diffusion coefficients in a supercooled liquid as the glass transition temperature is approached from above. While the translational motion seems to be decoupled from the rising viscosity (eta), the rotational motion seems to remain firmly coupled to eta. In order to understand the microscopic origin of this behavior, we have carried nut detailed theoretical calculations of both the quantities by using a self-consistent mode-coupling theory (MCT). it is found that when the size of the solute is same as that of the solvent molecules, the conventional MCT fails to predict the observed decoupling. The solvent inhomogeneity is found to play a decisive role in determining the decoupling. The difference in the viscosity dependence between rotation and translational diffusion coefficient is discussed.

Determining optimum subband edges for signal compression

The coding gain in subband coding, a popular technique for achieving signal compression, depends on how the input signal spectrum is decomposed into subbands. The optimality of such decomposition is conventionally addressed by designing appropriate filter banks. The issue of optimal decomposition of the input spectrum is addressed by choosing the set of band that, for a given number of bands, will achieve maximum coding gain. A set of necessary conditions for such optimality is derived, and an algorithm to determine the optimal band edges is then proposed. These band edges along with ideal filters, achieve the upper bound of coding gain for a given number of bands. It is shown that with ideal filters, as well as with realizable filters for some given effective length, such a decomposition system performs better than the conventional nonuniform binary tree-structured decomposition in some cases for AR sources as well as images

Study on the structure and vibrational spectra of efavirenz conformers using DFT: Comparison to experimental data

Efavirenz, (S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3 ,1-benzoxazin-2-one, is an anti HIV agent belonging to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. A systematic quantum chemical study of the possible conformations, their relative stabilities and vibrational spectra of efavirenz has been reported. Structural and spectral characteristics of efavirenz have been studied by vibrational spectroscopy and quantum chemical methods. Density functional theory (DFT) calculations for potential energy curve, optimized geometries and vibrational spectra have been carried out using 6-311++G(d,p) basis sets and B3LYP functionals. Based on these results, we have discussed the correlation between the vibrational modes and the crystalline structure of the most stable form of efavirenz. A complete analysis of the experimental infrared and Raman spectra has been reported on the basis of wavenumber of the vibrational bands and potential energy distribution. The infrared and the Raman spectra of the molecule based on OFT calculations show reasonable agreement with the experimental results. The calculated HOMO and LUMO energies shows that charge transfer occur within the molecule. (C) 2011 Elsevier B.V. All rights reserved.

Fourier transform infrared microspectroscopy identifies protein propionylation in histone deacetylase inhibitor treated glioma cells

Histone deacetylase inhibitors (HDIs) have attracted considerable attention as potential drug molecules in tumour biology. In order to optimise chemotherapy, it is important to understand the mechanisms of regulation of histone deacetylase (HDAC) enzymes and modifications brought by various HDIs. In the present study, we have employed Fourier transform infrared microspectroscopy (FT-IRMS) to evaluate modifications in cellular macromolecules subsequent to treatment with various HDIs. In addition to CH3 (methyl) stretching bands at 2872 and 2960 cm1, which arises due to acetylation, we also found major changes in bands at 2851 and 2922 cm1, which originates from stretching vibrations of CH2 (methylene) groups, in valproic acid treated cells. We further demonstrate that the changes in CH2 stretching are concentration-dependent and also induced by several other HDIs. Recently, HDIs have been shown to induce propionylation besides acetylation [1]. Since propionylation involves CH2 groups, we hypothesized that CH2 vibrational frequency changes seen in HDI treated cells could arise due to propionylation. As verification, pre-treatment of cells with propionyl CoA synthetase inhibitor resulted in loss of CH2 vibrational changes in histones, purified from valproic acid treated cells. This was further proved by western blot using propionyl-lysine specific antibody. Thus we demonstrate for the first time that propionylation could be monitored by studying CH2 stretching using IR spectroscopy and further provide a platform for monitoring HDI induced multiple changes in cells. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)

Timing and broad-band spectroscopy of 1A 1118-61 with Suzaku

We present a timing and broad-band pulse-phase-resolved spectral analysis of the transient Be X-ray binary pulsar 1A 1118-61 observed during its outburst in 2009 January using Suzaku observations. The Suzaku observations were made twice, once at the peak of the outburst, and the other 13 d later at its declining phase. Pulse profiles from both observations exhibit strong energy dependence with several peaks at low energies and a single peak above similar to 10 keV. A weak, narrow peak is detected at the main dip of the pulse profiles from both observations in the energy bands below 3 keV, indicating the presence of a phase-dependent soft excess in the source continuum. The broad-band energy spectrum of the pulsar could be fitted well with a partial covering cut-off power-law model and a narrow iron fluorescence line. We also detect a broad cyclotron feature at similar to 50 keV from both observations which is a feature common for accretion-powered pulsars with high magnetic field strength. The pulse-phase-resolved spectral analysis shows an increase in the absorption column density of the partial covering component, as well as variation in the covering fraction at the dips of the pulse profiles, which naturally explains energy dependence of the same. The cyclotron line parameters also show significant variation with pulse phase with an similar to 10 keV variation in the cyclotron line energy and a variation in depth by a factor of 3. This can be explained either as the effect of different viewing angles of the dipole field at different pulse phases, or due to a more complex underlying magnetic field geometry.

Comparison of Optimum Reactive Power Schedule with Different Objectives Using LP Technique

Three algorithms for reactive power optimization are proposed in this paper with three different objective functions. The objectives in the proposed algorithm are to minimize the sum of the squares of the voltage deviations of the load buses, minimization of sum of squares of voltage stability L-indices of load buses (:3L2) algorithm, and also the objective of system real power loss (Ploss) minimization. The approach adopted is an iterative scheme with successive power flow analysis using decoupled technique and solution of the linear programming problem using upper bound optimization technique. Results obtained with all these objectives are compared. The analysis of these objective functions are presented to illustrate their advantages. It is observed comparing different objective functions it is possible to identify critical On Load Tap Changers (OLTCs) that should be made manual to avoid possible voltage instability due to their operation based on voltage improvement criteria under heavy load conditions. These algorithms have been tested under simulated conditions on few test systems. The results obtained on practical systems of 24-node equivalent EHV Indian power network, and for a 205 bus EHV system are presented for illustration purposes.

Study on degradation of H-acid by Alcaligenes latus isolated from textile industrial effluent

This study presents 100% degradation of H-acid under optimized conditions using Alcaligenes latus, isolated from textile industrial effluent. Gene/s responsible for H-acid degradation was/were found to be present on plasmid DNA. Addition of bipyridyl to incubated medium resulted in accumulation of terminal aromatic compound, suggesting that catechol may be terminal aromatic compound in degradation pathway of H-acid by A. latus. SDS-PAGE of cell free extracts showed two prominent bands close to molecular weight of catechol 1,2-dioxygenase.

Effect of temperature on the plastic zone size and the shear band density in a bulk metallic glass

High temperature bonded interface indentation experiments are carried out on a Zr based bulk metallic glass (BMG) to examine the plastic deformation characteristics in subsurface deformation zone under a Vickers indenter. The results show that the shear bands are semi-circular in shape and propagate in radial direction. At all temperatures the inter-band spacing along the indentation axis is found to increase with increasing distance from the indenter tip. The average shear band spacing monotonically increases with temperature whereas the shear band induced plastic deformation zone is invariant with temperature. These observations are able to explain the increase in pressure sensitive plastic flow of BMGs with temperature. (C) 2011 Elsevier B.V. All rights reserved.

Effect of strain rate and temperature on the plastic deformation behaviour of a bulk metallic glass composite

The composites consisting of amorphous matrix reinforced with crystalline dendrites offer extraordinary combinations of strength, stiffness, and toughness and can be processed in bulk. Hence, they have been receiving intense research interest, with a primary focus to study their mechanical properties. In this paper, the temperature and strain rate effects on the uniaxial compression response of a tailored bulk metallic glass (BMG) composite has been investigated. Experimental results show that at temperatures ranging between ambient to 500 K and at all strain rates; the onset of plastic deformation in the composite is controlled by that in the dendrites. As the temperature is increased to the glass transition temperature of the matrix and beyond, flow in the amorphous matrix occurs readily and hence it dictates the composite's response. The role of the constituent phases in controlling the deformation mechanism of the composite has been verified by assessing the strain rate sensitivity and the activation volume for deformation. The composite is rate sensitive at room temperature with values of strain rate sensitivity and activation volume being similar to that of the dendrites. At test temperatures near to the glass transition temperature, the composite however becomes rate-insensitive corresponding to that of the matrix phase. At low strain rates, serrated flow akin to that of dynamic strain ageing in crystalline alloys was observed and the serration magnitude decreases with increasing temperature. Initiation of the shear bands at the dendrite/matrix interface and propagation of them through the matrix ligaments until their arrest at another interface is the responsible mechanism for this. (C) 2011 Elsevier B.V. All rights reserved.

Microstructure and texture evolution during beta extrusion of boron modified Ti-6A1-4V alloy

Boron addition to conventional titanium alloys below the eutectic limit refines the cast microstructure and improves mechanical properties. The present work explores the influence of hypoeutectic boron addition on the microstructure and texture evolution in Ti-6Al-4V alloy under beta extrusion. The beta extruded microstructure of Ti-6Al-4V is characterized by shear bands parallel to the extrusion direction. In contrast, the extruded Ti-6Al-4V-0.1B alloy shows a regular beta worked microstructure consisting of fine prior beta grains and acicular alpha-lamellae with no signs of the microstructural instability. Crystallographic texture after extrusion was almost identical for the two alloys indicating the similarity in their transformation behavior, which is attributed to complete dynamic recrystallization during beta processing. Microstructural features as well as crystallographic texture indicate dominant grain boundary related deformation processes for the boron modified alloy that leads to homogeneous deformation without instability formation. The absence of shear bands has significant technological importance as far as the secondary processing of boron added alloys in (alpha + beta)-phase field are concerned. (C) 2012 Elsevier B.V. All rights reserved.

Quasi-static crack tip fields in rate-sensitive FCC single crystals

In this work, the effects of loading rate, material rate sensitivity and constraint level on quasi-static crack tip fields in a FCC single crystal are studied. Finite element simulations are performed within a mode I, plane strain modified boundary layer framework by prescribing the two term (K-T) elastic crack tip field as remote boundary conditions. The material is assumed to obey a rate-dependent crystal plasticity theory. The orientation of the single crystal is chosen so that the crack surface coincides with the crystallographic (010) plane and the crack front lies along 101] direction. Solutions corresponding to different stress intensity rates K., T-stress values and strain rate exponents m are obtained. The results show that the stress levels ahead of the crack tip increase with K. which is accompanied by gradual shrinking of the plastic zone size. However, the nature of the shear band patterns around the crack tip is not affected by the loading rate. Further, it is found that while positive T-stress enhances the opening and hydrostatic stress levels ahead of crack tip, they are considerably reduced with imposition of negative T-stress. Also, negative T-stress promotes formation of shear bands in the forward sector ahead of the crack tip and suppresses them behind the tip.

Facile synthesis of large area porous Cu2O as super hydrophobic yellow-red phosphors

By employing a thermal oxidation strategy, we have grown large area porous Cu2O from Cu foil. CuO nanorods are grown by heating Cu which were in turn heated in an argon atmosphere to obtain a porous Cu2O layer. The porous Cu2O layer is superhydrophobic and exhibits red luminescence. In contrast, Cu2O obtained by direct heating, is hydrophobic and exhibits yellow luminescence. Two more luminescence bands are observed in addition to red and yellow luminescence, corresponding to the recombination of free and bound excitons. Over all, the porous Cu2O obtained from Cu via CuO nanorods, can serve as a superhydrophobic luminescence/phosphor material.

Coupled phonons, magnetic excitations, and ferroelectricity in AlFeO3: Raman and first-principles studies

We determine the nature of coupled phonons and magnetic excitations in AlFeO3 using inelastic light scattering from 5 to 315 K covering a spectral range from 100 to 2200 cm(-1) and complementary first-principles density functional theory-based calculations. A strong spin-phonon coupling and magnetic ordering-induced phonon renormalization are evident in (1) anomalous temperature dependence of many modes with frequencies below 850 cm(-1), particularly near the magnetic transition temperature T-c approximate to 250 K, and (2) distinct changes in band positions of high-frequency Raman bands between 1100 and 1800 cm(-1); in particular, a broad mode near 1250 cm(-1) appears only below T-c, attributed to the two-magnon Raman scattering. We also observe weak anomalies in the mode frequencies similar to 100 K due to a magnetically driven ferroelectric phase transition. Understanding of these experimental observations has been possible on the basis of first-principles calculations of the phonons' spectrum and their coupling with spins.

Isomeric identification of methylated naphthalenes using gas phase infrared spectroscopy

We report gas phase mid-infrared spectra of 1- and 2- methyl naphthalenes at 0.2 cm(-1) resolution. Assignment of observed bands have been made using scaled quantum mechanical (SQM) calculations where the force fields rather the frequencies are scaled to find a close fit between observed and calculated bands. The structure of the molecules has been optimized using B3LYP level of theory in conjunction with standard 6-311G** basis set to obtain the harmonic frequencies. Using the force constants in Cartesian coordinates from the Gaussian output, scaled force field calculations are carried out using a modified version of the UMAT program in the QCPE package. Potential energy distributions of the normal modes obtained from such calculations helped us assign the observed bands and identify the unique features of the spectra of 1- and 2-MNs which are important for their isomeric identification.