Valence band electronic structure of Nd1-xYxMnO3 using X-ray absorption, photoemission and GGA plus U calculations

The electronic structures of Nd1-xYxMnO3 (x=0-0.5) were studied using X-ray absorption near-edge structure (XANES) at the Mn L-3,L-2- and O K-edge along with valence-band photoemission spectroscopy (VB-PES). The systematic increase in white-line intensity of the Mn L-3,L-2-edge with doping, suggests a decrease in the occupancy of Mn 3d orbitals. The O K-edge XANES shows a depletion of unoccupied states above the Fermi energy. The changes in the O K-edge spectra due to doping reflects an increase in the Jahn-Teller distortion. The VB-PES shows broadening of the features associated with Mn 3d and O 2p hybridized states and the shift of these features to a slightly higher binding energy in agreement with our GGA + U calculations. The system shows a net shift of the occupied and unoccupied states away from the Fermi energy with doping. The shift in theoretical site-projected density of states of x=0.5 composition with respect to x=0 suggest a subtle change from a charge transfer to Mott-Hubbard type insulator. (C) 2013 Elsevier B.V. All rights reserved.

Strategies for high efficiency and stability in biogas-fuelled small engines

This work assesses the performance of small biogas-fuelled engines and explores high-efficiency strategies for power generation in the very low power range of less than 1000 W. Experiments were performed on a small 95-cc, single-cylinder, four-stroke spark-ignition engine operating on biogas. The engine was operated in two modes, i.e., `premixed' and `fuel injection' modes, using both single and dual spark plug configurations. Measurements of in-cylinder pressure, crank angle, brake power, air and fuel flow rates, and exhaust emissions were conducted. Cycle-to-cycle variations in engine in-cylinder pressure and power were also studied and assessed quantitatively for various loading conditions. Results suggest that biogas combustion can be fairly sensitive to the ignition strategies thereby affecting the power output and efficiency. Further, results indicate that continuous fuel injection shows superior performance compared to the premixed case especially at low loads owing to possible charge stratification in the engine cylinder. Overall, this study has demonstrated for the first time that a combination of technologies such as lean burn, fuel injection, and dual spark plug ignition can provide highly efficient and stable operation in a biogas-fuelled small S.I. engine, especially in the low power range of 450-1000W. (C) 2014 Elsevier Inc. All rights reserved.

Group behaviour in physical, chemical and biological systems

Groups exhibit properties that either are not perceived to exist, or perhaps cannot exist, at the individual level. Such `emergent' properties depend on how individuals interact, both among themselves and with their surroundings. The world of everyday objects consists of material entities. These are, ultimately, groups of elementary particles that organize themselves into atoms and molecules, occupy space, and so on. It turns out that an explanation of even the most commonplace features of this world requires relativistic quantum field theory and the fact that Planck's constant is discrete, not zero. Groups of molecules in solution, in particular polymers ('sols'), can form viscous clusters that behave like elastic solids ('gels'). Sol-gel transitions are examples of cooperative phenomena. Their occurrence is explained by modelling the statistics of inter-unit interactions: the likelihood of either state varies sharply as a critical parameter crosses a threshold value. Group behaviour among cells or organisms is often heritable and therefore can evolve. This permits an additional, typically biological, explanation for it in terms of reproductive advantage, whether of the individual or of the group. There is no general agreement on the appropriate explanatory framework for understanding group-level phenomena in biology.

Study of ground state phases for spin-1/2 Falicov-Kimball model on a triangular lattice

The spin dependent Falicov-Kimball model (FKM) is studied on a triangular lattice using numerical diagonalization technique and Monte-Carlo simulation algorithm. Magnetic properties have been explored for different values of parameters: on-site Coulomb correlation U, exchange interaction J and filling of electrons. We have found that the ground state configurations exhibit long range Neel order, ferromagnetism or a mixture of both as J is varied. The magnetic moments of itinerant (d) and localized U) electrons are also studied. For the one-fourth filling case we found no magnetic moment from d- and f-electrons for U less than a critical value. `.2014 Elsevier Ltd. All rights reserved.

Ramachandran analysis of conserved glycyl residues in homologous proteins of known structure

High conservation of glycyl residues in homologous proteins is fairly frequent. It is commonly understood that glycine tends to be highly conserved either because of its unique Ramachandran angles or to avoid steric clash that would arise with a larger side chain. Using a database of aligned 3D structures of homologous proteins we identified conserved Gly in 288 alignment positions from 85 families. Ninety-six of these alignment positions correspond to conserved Gly residue with (phi, ) values allowed for non-glycyl residues. Reasons for this observation were investigated by in-silico mutation of these glycyl residues to Ala. We found in 94% of the cases a short contact exists between the C atom of the introduced Ala with the atoms which are often distant in the primary structure. This suggests the lack of space even for a short side chain thereby explaining high conservation of glycyl residues even when they adopt (phi, ) values allowed for Ala. In 189 alignment positions, the conserved glycyl residues adopt (phi, ) values which are disallowed for Ala. In-silico mutation of these Gly residues to Ala almost always results in steric hindrance involving C atom of Ala as one would expect by comparing Ramachandran maps for Ala and Gly. Rare occurrence of the disallowed glycyl conformations even in ultrahigh resolution protein structures are accompanied by short contacts in the crystal structures and such disallowed conformations are not conserved in the homologues. These observations raise the doubt on the accuracy of such glycyl conformations in proteins.

Frustration in Optical Lattices of Interacting Bosons

The realization of optical lattices of cold atoms has opened up the possibility of engineering interacting lattice systems of bosons and fermions, stimulating a frenzy of research over the last decade. More recently, experimental techniques have been developed to apply synthetic gauge fields to these optical lattices. As a result, it has become possible to study quantum Hall physics and the effects of frustration in lattices of cold atoms. In this article we describe the combined effect of frustration and interactions on the superfluidity of bosons. By focussing on a frustrated ladder of interacting bosons, we show that the effect of frustration is for ``chiral'' order to develop, which manifests itself as an alternating pattern of circulating supercurrents. Remarkably, this order persists even when superfluidity is lost and the system enters a Mott phase giving rise to a novel chiral Mott insulator. We describe the combined physics of frustration and interactions by studying a fully frustrated one dimensional model of interacting bosons. The model is studied using mean-field theory, a direct quantum simulation and a higher dimensional classical theory in order to offer a full description of the different quantum phases contained in it and transitions between the different phases. In addition, we provide physical descriptions of the chiral Mott insulator as a vortex-anitvortex super solid and indirect excitonic condensate in addition to obtaining a variational wavefunction for it. We also briefly describe the chiral Mott states arising in other microscopic models.

Finite element simulations of notch tip fields in magnesium single crystals

Recent experiments using three point bend specimens of Mg single crystals have revealed that tensile twins of {10 (1) over bar2}-type form profusely near a notch tip and enhance the fracture toughness through large plastic dissipation. In this work, 3D finite element simulations of these experiments are carried out using a crystal plasticity framework which includes slip and twinning to gain insights on the mechanics of fracture. The predicted load-displacement curves, slip and tensile twinning activities from finite element analysis corroborate well with the experimental observations. The numerical results are used to explore the 3D nature of the crack tip stress, plastic slip and twin volume fraction distributions near the notch root. The occurrence of tensile twinning is rationalized from the variation of normal stress ahead of the notch tip. Further, deflection of the crack path at twin-twin intersections observed in the experiments is examined from an energy standpoint by modeling discrete twins close to the notch root.

Synergetic effect of size and morphology of cobalt ferrite nanoparticles on proton relaxivity

Cobalt ferrite nanoparticles with average sizes of 14, 9 and 6 nm were synthesised by the chemical co-precipitation technique. Average particle sizes were varied by changing the chitosan surfactant to precursor molar ratio in the reaction mixture. Transmission electron microscopy images revealed a faceted and irregular morphology for the as-synthesised nanoparticles. Magnetic measurements revealed a ferromagnetic nature for the 14 and 9 nm particles and a superparamagnetic nature for the 6 nm particles. An increase in saturation magnetisation with increasing particle size was noted. Relaxivity measurements were carried out to determine T-2 value as a function of particle size using nuclear magnetic resonance measurements. The relaxivity coefficient increased with decrease in particle size and decrease in the saturation magnetisation value. The observed trend in the change of relaxivity value with particle size was attributed to the faceted nature of as-synthesised nanoparticles. Faceted morphology results in the creation of high gradient of magnetic field in the regions adjacent to the facet edges increasing the relaxivity value. The effect of edges in increasing the relaxivity value increases with decrease in the particle size because of an increase in the total number of edges per particle dispersion.

On the curvature ODE associated to the Ricci flow

In the vector space of algebraic curvature operators we study the reaction ODE which is associated to the evolution equation of the Riemann curvature operator along the Ricci flow. More precisely, we give a partial classification of the zeros of this ODE up to suitable normalization and analyze the stability of a special class of zeros of the same. In particular, we show that the ODE is unstable near the curvature operators of the Riemannian product spaces where is an Einstein (locally) symmetric space of compact type and not a spherical space form when .

Structural and functional analysis of two universal stress proteins YdaA and YnaF from Salmonella typhimurium: possible roles in microbial stress tolerance

In many organisms ``Universal Stress Proteins'' CUSPS) are induced in response to a variety of environmental stresses. Here we report the structures of two USPs, YnaF and YdaA from Salmonella typhimurium determined at 1.8 angstrom and 2.4 angstrom resolutions, respectively. YnaF consists of a single USP domain and forms a tetrameric organization stabilized by interactions mediated through chloride ions. YdaA is a larger protein consisting of two tandem USP domains. Two protomers of YdaA associate to form a structure similar to the YnaF tetramer. YdaA showed ATPase activity and an ATP binding motif G-2X-G-9X-G(S/T/N) was found in its C-terminal domain. The residues corresponding to this motif were not conserved in YnaF although YnaF could bind ATP. However, unlike YdaA, YnaF did not hydrolyse ATP in vitro. Disruption of interactions mediated through chloride ions by selected mutations converted YnaF into an ATPase. Residues that might be important for ATP hydrolysis could be identified by comparing the active sites of native and mutant structures. Only the C-terminal domain of YdaA appears to be involved in ATP hydrolysis. The structurally similar N-terminal domain was found to bind a zinc ion near the segment equivalent to the phosphate binding loop of the C-terminal domain. Mass spectrometric analysis showed that YdaA might bind a ligand of approximate molecular weight 800 daltons. Structural comparisons suggest that the ligand, probably related to an intermediate in lipid A biosynthesis, might bind at a site close to the zinc ion. Therefore, the N-terminal domain of YdaA binds zinc and might play a role in lipid metabolism. Thus, USPs appear to perform several distinct functions such as ATP hydrolysis, altering membrane properties and chloride sensing. (C) 2015 Elsevier Inc. All rights reserved.

Gamma oscillations in the midbrain spatial attention network: linking circuits to function

Gamma-band (25-140 Hz) oscillations are ubiquitous in mammalian forebrain structures involved in sensory processing, attention, learning and memory. The optic tectum (01) is the central structure in a midbrain network that participates critically in controlling spatial attention. In this review, we summarize recent advances in characterizing a neural circuit in this midbrain network that generates large amplitude, space-specific, gamma oscillations in the avian OT, both in vivo and in vitro. We describe key physiological and pharmacological mechanisms that produce and regulate the structure of these oscillations. The extensive similarities between midbrain gamma oscillations in birds and those in the neocortex and hippocampus of mammals, offer important insights into the functional significance of a midbrain gamma oscillatory code.

System reliability of randomly vibrating structures: Computational modeling and laboratory testing

The problem of determination of system reliability of randomly vibrating structures arises in many application areas of engineering. We discuss in this paper approaches based on Monte Carlo simulations and laboratory testing to tackle problems of time variant system reliability estimation. The strategy we adopt is based on the application of Girsanov's transformation to the governing stochastic differential equations which enables estimation of probability of failure with significantly reduced number of samples than what is needed in a direct simulation study. Notably, we show that the ideas from Girsanov's transformation based Monte Carlo simulations can be extended to conduct laboratory testing to assess system reliability of engineering structures with reduced number of samples and hence with reduced testing times. Illustrative examples include computational studies on a 10 degree of freedom nonlinear system model and laboratory/computational investigations on road load response of an automotive system tested on a four post Lest rig. (C) 2015 Elsevier Ltd. All rights reserved.

Analysis of five glucometers available in India

In this study, we report on the accuracy, precision and clinical acceptability of the five blood glucose meters available in India. Glucose levels of 100 blood samples were measured with each meter, at IISc health centre laboratory under same conditions and the results were compared with laboratory reference standard. In order to calculate the coefficient of variation (CV), each sample was tested three times. None of the glucometer showed 100 % compliance on CV measure. In terms of accuracy, none of the glucometer satisfied the most stringent ADA-1994 standard. In general all the glucometers showed improved accuracy with respect to the most relaxed ISO 1597:2003 standard. The Clarke error grid analysis was performed to assess the clinical acceptability of the glucometers. All five glucometers had more than 90 % of test results in Zone A and B. Bland-Altman analysis indicates that all glucometers show a positive bias, indicating that the measured values tend to be higher than the laboratory reference standard.