Local structure in LaMnO3 and CaMnO3 perovskites: A quantitative structural refinement of mn K-edge XANES data

Hole-doped perovskites such as La1-xCaxMnO3 present special magnetic and magnetotransport properties, and it is commonly accepted that the local atomic structure around Mn ions plays a crucial role in determining these peculiar features. Therefore experimental techniques directly probing the local atomic structure, like x-ray absorption spectroscopy (XAS), have been widely exploited to deeply understand the physics of these compounds. Quantitative XAS analysis usually concerns the extended region [extended x-ray absorption fine structure (EXAFS)] of the absorption spectra. The near-edge region [x-ray absorption near-edge spectroscopy (XANES)] of XAS spectra can provide detailed complementary information on the electronic structure and local atomic topology around the absorber. However, the complexity of the XANES analysis usually prevents a quantitative understanding of the data. This work exploits the recently developed MXAN code to achieve a quantitative structural refinement of the Mn K-edge XANES of LaMnO3 and CaMnO3 compounds; they are the end compounds of the doped manganite series LaxCa1-xMnO3. The results derived from the EXAFS and XANES analyses are in good agreement, demonstrating that a quantitative picture of the local structure can be obtained from XANES in these crystalline compounds. Moreover, the quantitative XANES analysis provides topological information not directly achievable from EXAFS data analysis. This work demonstrates that combining the analysis of extended and near-edge regions of Mn K-edge XAS spectra could provide a complete and accurate description of Mn local atomic environment in these compounds.

Status of the MSSM Higgs sector using global analysis and direct search bounds, and future prospects at the High Luminosity LHC

In this paper, we search for the regions of the phenomenological minimal supersymmetric standard model (pMSSM) parameter space where one can expect to have moderate Higgs mixing angle (alpha) with relatively light (up to 600 GeV) additional Higgses after satisfying the current LHC data. We perform a global fit analysis using most updated data (till December 2014) from the LHC and Tevatron experiments. The constraints coming from the precision measurements of the rare b-decays B-s -> mu(+)mu(-) and b -> s gamma are also considered. We find that low M-A(less than or similar to 350) and high tan beta(greater than or similar to 25) regions are disfavored by the combined effect of the global analysis and flavor data. However, regions with Higgs mixing angle alpha similar to 0.1-0.8 are still allowed by the current data. We then study the existing direct search bounds on the heavy scalar/pseudoscalar (H/A) and charged Higgs boson (H-+/-) masses and branchings at the LHC. It has been found that regions with low to moderate values of tan beta with light additional Higgses (mass <= 600 GeV) are unconstrained by the data, while the regions with tan beta > 20 are excluded considering the direct search bounds by the LHC-8 data. The possibility to probe the region with tan beta <= 20 at the high luminosity run of LHC are also discussed, giving special attention to the H -> hh, H/A -> t (t) over bar and H/A -> tau(+)tau(-) decay modes.

Carbohydrate binding specificity of the basic lectin from winged bean (Psophocarpus tetragonolobus)

The carbohydrate binding specificity of the basic lectin from winged bean (Psophocarpus tetragonolobus) was investigated by quantitative precipitin analysis using blood group A, B, H, Le and I substances and by precipitation inhibition with various mono- and oligosaccharides. The lectin precipitated best with A1 substances and moderately with B and A2 substances, but not with H or Le substances. Inhibition assays of lectin-blood group A1 precipitation demonstration that A substance-derived oligosaccharides having the common structure: d-Ga1NAcα(1 → 3)d-Gal-(β1 → Image ) to a d-Glc, were the best inhibitors and about 8 and 4 times more active than d-Ga1NAc and d-Ga1NAcα(1 → 3)d-Ga1, respectively. A difucosyl A-specific oligosaccharide (A-penta), a monofucosyl (A-tetra) and a non-fucosyl containing (A5 II) oligosaccharide, d-Ga1NAcα(1 → 3)d-Ga1β(1 → 3)d-G1cNAc, had almost the same reactivity, suggesting that the fucose linked to the sub-terminal d-Ga1 or to the third sugar, d-GlcNAc, from the non-reducing end made no contribution to the carbohydrate binding. Although a terminal non-reducing d-Ga1NAc or d-Ga1 residue was indispensible for binding, the lectin bound not only to these terminal non-reducing galactopyranosyl residues, but also showed increased binding to oligosaccharides in which it was bonded to a sub-terminal d-Ga1 joined to a d-GlcNAc residue, as in blood group A or B substances. This defines the site, thus far, as complementary to a disaccharide plus the β linkage to the third sugar (d-Glc or d-GlcNAc) from the non-reducing end. The role of the β(1 → 3) or β(1 → 4) linkage of the sub-terminal non-reducing d-Gal to the d-GlcNAc requires further study.

The influence of Zr/Ti content on the morphotropic phase boundary in the PZT-PZN system

A quantitative structural investigation was carried out on (1-y)PbZrxTi1-xO3-yPbZn(1/3)Nb(2/3)O(3) where y=0.1 and 0.2 ((1-y)PZT-yPZN). High resolution XRD data have been used for quantitative phase analysis. The nominal compositions were prepared by a two-step low temperature calcining solid-state method. The sintered samples show an average grain size of 1-2 mu m. It is demonstrated that the increase in the concentration of PZN leads to the shift of the morphotropic phase boundary (MPB) of PZT towards the PbZrO3 end member. In the present work, an effort has been made to quantitatively determine the MPB phase contents and to regain the coexistence of tetragonal and monoclinic phases by varying the value of x(i.e. Zr/Ti ratio). The width of the MPB becomes considerably larger for y=0.10 and 0.20 as compared to pure PZT. This is attributed to the considerably lower grain size of our samples resulting from the adopted preparation method. (C) 2010 Elsevier B.V. All rights reserved.

Infrared Spectra of Dimethylquinolines in the Gas Phase: Experiment and Theory

Infrared spectra of atmospherically important dimethylquinolines (DMQs), namely 2,4-DMQ, 2,6-DMQ, 2,7-DMQ, and 2,8-DMQ in the gas phase at 80 degrees C were recorded using a long variable path-length cell. DFT calculations were carried out to assign the bands in the experimentally observed spectra at the B3LYP/6-31G* level of theory. The spectral assignments particularly for the C-H stretching modes could not be made unambiguously using calculated anharmonic or scaled harmonic frequencies. To resolve this problem, a scaled force field method of assignment was used. Assignment of fundamental modes was confirmed by potential energy distributions (PEDs) of the normal modes derived by the scaled force fields using a modified version of the UMAT program in the QCPE package. We demonstrate that for large molecules such as the DMQs, the scaling of the force field is more effective in arriving at the correct assignment of the fundamentals for a quantitative vibrational analysis. An error analysis of the mean deviation of the calculated harmonic, anharmonic, and force field fitted frequencies from the observed frequency provides strong evidence for the correctness of the assignment.

Grain Floatation During Equiaxed Solidification of an Al-Cu Alloy in a Side-Cooled Cavity: Part I-Experimental Studies

Experimental studies were performed to investigate the role and influence of grain movement on macrosegregation and microstructure evolution during equiaxed solidification. Casting experiments were performed with a grain-refined Al-Cu alloy in a rectangular sand mold. For the aluminum alloy studied, the equiaxed grains are lighter than the bulk melt and thus float up. Experiments were designed to investigate floatation phenomena of equiaxed grains in the presence of thermosolutal convection. Cooling curves were recorded at key locations in both the casting and the chill. Quantitative image analysis and spatial chemical analysis were performed on the solidified casting to observe the chemical and microstructural inhomogeneity created by the melt convection and solid floatation. Several notable features that can be attributed to grain movement were observed in temperature histories, macrosegregation patterns, and microstructures. In our experiments, the floatation of grains influences the thermal conditions and the overall flow direction in the casting cavity. In some cases, the induced flow resulting from the grain movement caused a flow reversal. This in turn influences the solidification direction, microstructure evolution, and the overall macrosegregation behavior.

Glycodelin-A interferes with IL-2/IL-2R signalling to induce cell growth arrest, loss of effector functions and apoptosis in T-lymphocytes

The progesterone-regulated glycoprotein glycodelin-A (GdA), secreted by the decidualized endometrium at high concentrations in primates, inhibits the maternal immune response against fetal antigens and thereby contributes to the tolerance of the semi-allogenic fetus during a normal pregnancy. Our earlier studies demonstrated the ability of GdA to induce an intrinsic apoptotic cascade in CD4 T-lymphocytes and suppress the cytolytic effector function of CD8 T-lymphocytes. In this report, we investigated further into the mechanism of action of GdA controlling perforin and granzyme B expression in CD8 T-lymphocytes and the mechanism of action of GdA leading to lymphocyte death. Flow cytometry analysis was performed to check for the surface expression of interleukin-2 receptor (IL-2R) and intracellular eomesodermin (Eomes) in activated T-lymphocytes, whereas quantitative RTPCR analysis was used to find out their mRNA profile upon GdA treatment. Western analysis was carried out to confirm the protein level of Bax and Bcl-2. GdA reduces the surface expression of the high-affinity IL-2R complex by down-regulating the synthesis of IL-2R (CD25). This disturbs the optimal IL-2 signalling and decreases the Eomes expression, which along with IL-2 directly regulates perforin and granzymes expression. Consequently, the CD8 T-lymphocytes undergo growth arrest and are unable to mature into competent cytotoxic T-lymphocytes. In the CD4 T-lymphocytes, growth factor IL-2 deprivation leads to proliferation inhibition, decreased Bcl-2/enhanced Bax expression, culminating in mitochondrial stress and cell death. GdA spurs cell cycle arrest, loss of effector functions and apoptosis in different T-cell subsets by making T-lymphocytes unable to respond to IL-2.

Getting a kick out of it: multimodal signalling during male–male encounters in the foot-flagging frog Micrixalus aff. saxicola from the Western Ghats of India

Several anuran species use multimodal signals to communicate in diverse social contexts. Our study describes acoustic and visual behaviours of the Small Torrent Frog (Micrixalus aff. saxicola), a diurnal frog endemic to the Western Ghats of India. During agonistic interactions males display advertisement calls, foot-flagging and tapping (foot lifting) behaviours to signal the readiness to defend perching sites in perennial streams. Results from a quantitative video analysis of male–male interactions indicate that footflagging displays were used as directional signals toward the opponent male, but were less abundant than calls. The acoustic and visual signals were not functionally linked. The call of Micrixalus aff. saxicola thereby did not act as an alert signal. Analysis of behavioural transitions revealed that kicking behaviours (physical attacks) significantly elicited kicks from interacting males. We suggest that foot-flagging displays ritualized from this frequently observed fighting technique to reduce physical attacks.

Getting a kick out of it: multimodal signalling during male-male encounters in the foot-flagging frog Micrixalus aff. saxicola from the Western Ghats of India

Several anuran species use multimodal signals to communicate in diverse social contexts. Our study describes acoustic and visual behaviours of the Small Torrent Frog (Micrixalus aff. saxicola), a diurnal frog endemic to the Western Ghats of India. During agonistic interactions males display advertisement calls, foot-flagging and tapping (foot lifting) behaviours to signal the readiness to defend perching sites in perennial streams. Results from a quantitative video analysis of male-male interactions indicate that foot-flagging displays were used as directional signals toward the opponent male, but were less abundant than calls. The acoustic and visual signals were not functionally linked. The call of Micrixalus aff. saxicola thereby did not act as an alert signal. Analysis of behavioural transitions revealed that kicking behaviours (physical attacks) significantly elicited kicks from interacting males. We suggest that foot-flagging displays ritualized from this frequently observed fighting technique to reduce physical attacks.

Studies on rheocasting using cooling slope

In the present work, a cooling channel is employed to produce semi-solid A356 alloy slurry. To understand the transport process involved, a 3D non-isothermal, multiphase volume averaging model has been developed for simulation of the semi-solid slurry generation process in the cooling channel. For simulation purpose, the three phases considered are the parent melt, the nearly spherical grains and air as separated but highly coupled interpenetrating continua. The conservation equations of mass, momentum, energy and species have been solved for each phase and the thermal and mechanical interactions (drag force) among the phases have been considered using appropriate model. The superheated liquid alloy is poured at the top of the cooling slope/channel, where specified velocity inlet boundary condition is used in the model, and allowed to flow along gravity through the channel. The melt loses its superheat and becomes semisolid up to the end of cooling channel due to the evolving -Al grains with decreasing temperature. The air phase forms a definable air/liquid melt interface, i.e. free surface, due its low density. The results obtained from the present model includes volume fractions of three different phases considered, grain evolution, grain growth rate, size and distribution of solid grains. The effect of key process variables such as pouring temperature, slope angle of the cooling channel and cooling channel wall temperature on temperature distribution, velocity distribution, grain formation and volume fraction of different phases are also studied. The results obtained from the simulations are validated by microstructure study using SEM and quantitative image analysis of the semi-solid slurry microstructure obtained from the experimental set-up.

Structure-mechanical property correlations in mechanochromic luminescent crystals of boron difluoride dibenzoylmethane derivatives

The structure and mechanical properties of crystalline materials of three boron difluoride dibenzoylmethane (BF(2)dbm) derivatives were investigated to examine the correlation, if any, among mechanochromic luminescence (ML) behaviour, solid-state structure, and the mechanical behaviour of single crystals. Qualitative mechanical deformation tests show that the crystals of BF(2)dbm(Bu-t)(2) can be bent permanently, whereas those of BF(2)dbm(OMe)(2) exhibit an inhomogeneous shearing mode of deformation, and finally BF(2)dbmOMe crystals are brittle. Quantitative mechanical analysis by nanoindentation on the major facets of the crystals shows that BF(2)dbm(Bu-t)(2) is soft and compliant with low values of elastic modulus, E, and hardness, H, confirming its superior suceptibility for plastic deformation, which is attributed to the presence of a multitude of slip systems in the crystal structure. In contrast, both BF(2)dbm(OMe)(2) and BF(2)dbmOMe are considerably stiffer and harder with comparable E and H, which are rationalized through analysis of the structural attributes such as the intermolecular interactions, slip systems and their relative orientation with respect to the indentation direction. As expected from the qualitative mechanical behaviour, prominent ML was observed in BF(2)dbm(Bu-t)(2), whereas BF(2)dbm(OMe)(2) exhibits only a moderate ML and BF(2)dbmOMe shows no detectable ML, all examined under identical conditions. These results confirm that the extent of ML in crystalline organic solid-state fluorophore materials can be correlated positively with the extent of plasticity (low recovery). In turn, they offer opportunities to design new and improved efficient ML materials using crystal engineering principles.

Multicarrier analysis of magnetotransport data at low and high electric fields

We present some results on multicarrier analysis of magnetotransport data, Both synthetic as well as data from narrow gap Hg0.8Cd0.2Te samples are used to demonstrate applicability of various algorithms vs. nonlinear least square fitting, Quantitative Mobility Spectrum Analysis (QMSA) and Maximum Entropy Mobility Spectrum Analysis (MEMSA). Comments are made from our experience oil these algorithms, and, on the inversion procedure from experimental R/sigma-B to S-mu specifically with least square fitting as an example. Amongst the conclusions drawn are: (i) Experimentally measured resistivity (R-xx, R-xy) should also be used instead of just the inverted conductivity (sigma(xx), sigma(xy)) to fit data to semiclassical expressions for better fits especially at higher B. (ii) High magnetic field is necessary to extract low mobility carrier parameters. (iii) Provided the error in data is not large, better estimates to carrier parameters of remaining carrier species can be obtained at any stage by subtracting highest mobility carrier contribution to sigma from the experimental data and fitting with the remaining carriers. (iv)Even in presence of high electric field, an approximate multicarrier expression can be used to guess the carrier mobilities and their variations before solving the full Boltzmann equation.

Analysis of clearance fit pin joints

The analysis of clearance fit joints falls within the realm of mixed boundary problems with moving boundaries. In this paper, this problem is solved by a simple continuum method of analysis applying an inverse technique; the region of contact is specified and the corresponding causative load is evaluated. Illustrations are given for a rigid clearance fit pin in a large elastic plate with smooth zero-shear interface between pin and plate, under biaxial plate stress at infinity and due to load transfer through pin.

Analysis of a cracked lug loaded by an interference fit pin

In the present study, a lug joint fitted with an interference fit (oversized) pin is considered with radial through cracks situated at diametrically opposite points perpendicular to the loading direction. A finite element contact stress algorithm is developed with linear elastic assumptions to deal with varying partial contact/separation at the pin-plate interface using a marching solution. Stress Intensity Factor (SIF) at the crack tips is evaluated using the Modified Crack Closure Integral (MCCI) method. The effect of change in crack length and edge distance on the load-contact relation, SIFs and stress distributions are studied. A rigorous plane stress elasticity solution of the pin-plate interface at the crack mouth confirmed the existence of the stress concentration leading to a local peak in the radial stress at the crack mouth and provided a method of estimating it quantitatively. Copyright (C) 1996 Elsevier Science Ltd.

Influence fields: a quantitative framework for representation and analysis of active dendrites

Rathour RK, Narayanan R. Influence fields: a quantitative framework for representation and analysis of active dendrites. J Neurophysiol 107: 2313-2334, 2012. First published January 18, 2012; doi:10.1152/jn.00846.2011.-Neuronal dendrites express numerous voltage-gated ion channels (VGICs), typically with spatial gradients in their densities and properties. Dendritic VGICs, their gradients, and their plasticity endow neurons with information processing capabilities that are higher than those of neurons with passive dendrites. Despite this, frameworks that incorporate dendritic VGICs and their plasticity into neurophysiological and learning theory models have been far and few. Here, we develop a generalized quantitative framework to analyze the extent of influence of a spatially localized VGIC conductance on different physiological properties along the entire stretch of a neuron. Employing this framework, we show that the extent of influence of a VGIC conductance is largely independent of the conductance magnitude but is heavily dependent on the specific physiological property and background conductances. Morphologically, our analyses demonstrate that the influences of different VGIC conductances located on an oblique dendrite are confined within that oblique dendrite, thus providing further credence to the postulate that dendritic branches act as independent computational units. Furthermore, distinguishing between active and passive propagation of signals within a neuron, we demonstrate that the influence of a VGIC conductance is spatially confined only when propagation is active. Finally, we reconstruct functional gradients from VGIC conductance gradients using influence fields and demonstrate that the cumulative contribution of VGIC conductances in adjacent compartments plays a critical role in determining physiological properties at a given location. We suggest that our framework provides a quantitative basis for unraveling the roles of dendritic VGICs and their plasticity in neural coding, learning, and homeostasis.