A sequential dual method for structural SVMs

In many real world prediction problems the output is a structured object like a sequence or a tree or a graph. Such problems range from natural language processing to compu- tational biology or computer vision and have been tackled using algorithms, referred to as structured output learning algorithms. We consider the problem of structured classifi- cation. In the last few years, large margin classifiers like sup-port vector machines (SVMs) have shown much promise for structured output learning. The related optimization prob -lem is a convex quadratic program (QP) with a large num-ber of constraints, which makes the problem intractable for large data sets. This paper proposes a fast sequential dual method (SDM) for structural SVMs. The method makes re-peated passes over the training set and optimizes the dual variables associated with one example at a time. The use of additional heuristics makes the proposed method more efficient. We present an extensive empirical evaluation of the proposed method on several sequence learning problems.Our experiments on large data sets demonstrate that the proposed method is an order of magnitude faster than state of the art methods like cutting-plane method and stochastic gradient descent method (SGD). Further, SDM reaches steady state generalization performance faster than the SGD method. The proposed SDM is thus a useful alternative for large scale structured output learning.

Nanostructured Pd modified Ni/CeO2 catalyst for water gas shift and catalytic hydrogen combustion reaction

Nanostructured Pd-modified Ni/CeO2 catalyst was synthesized in a single step by solution combustion method and characterized by XRD, TEM, XPS, TPR and BET surface analyzer techniques. The catalytic performance of this compound was investigated by performing the water gas shift (WGS) and catalytic hydrogen combustion (CHC) reaction. The present compound is highly active and selective (100%) toward H-2 production for the WGS reaction. A lack of CO methanation activity is an important finding of present study and this is attributed to the ionic substitution of Pd and Ni species in CeO2. The creation of oxide vacancies due to ionic substitution of aliovalent ions induces dissociation of H2O that is responsible for the improved catalytic activity for WGS reaction. The combined H-2-TPR and XPS results show a synergism exists among Pd, Ni and ceria support. The redox reaction mechanism was used to correlate experimental data for the WGS reaction and a mechanism involving the interaction of adsorbed H-2 and O-2 through the hydroxyl species was proposed for CHC reaction. The parity plot shows a good correspondence between the experimental and predicted reaction rates. (c) 2012 Elsevier B.V. All rights reserved.

Synthesis, characterization, EPR and thermoluminescence properties of CaTiO3 nanophosphor

Calcium titanate (CaTiO3) nanophosphors were synthesized by three different routes namely solution combustion (SC), modified solid-state reaction (MSS) and solid-state (SS) methods. Rietveld refinement studies revealed the presence of an orthorhombic structure with traces of CaCO3. The crystallite sizes were found to be in the 43-45 nm range. TEM studies also confirm the nano size with well crystalline nature. EPR spectrum for SS method exhibits a broad resonance signal at g = 2.027 is attributed to TiO6](9-) center, whereas in MSS sample the resonance signals are attributed to surface electron and hole trapping sites. The TL behavior has been investigated for the first time using gamma-irradiation. TL glow peak at 169 degrees C were recorded in CaTiO3 prepared by SC, MSS and SS methods. The trapping parameters such as activation energy (E) and order of kinetics (b) were estimated using peak shape method and results are discussed in detail. (C) 2013 Elsevier Ltd. All rights reserved.

Synthesis of nanosized Ce0.85M0.1Ru0.05O2-delta (M = Si, Fe) solid solution exhibiting high CO oxidation and water gas shift activity

Nanosized Ce0.85M0.1Ru0.05O2-delta (M = Si, Fe) has been synthesized using a low temperature sonication method and characterized using XRD, TEM, XPS and H-2-TPR. The potential application of both the solid solutions has been explored as exhaust catalysts by performing CO oxidation. The addition of Si- and Fe-in Ce0.95Ru0.05O2-delta greatly enhanced the reducibility of Ce0.85M0.1Ru0.05O2-delta (M = Si, Fe), as indicated by the H-2-TPR study. The oxygen storage capacity has been used to correlate surface oxygen reactivity to the CO oxidation activity. Both the compounds reversibly release lattice oxygen and exhibit excellent CO oxidation activity with 99% conversion below 200 degrees C. A bifunctional reaction mechanism involving CO oxidation by the extraction of lattice oxygen and rejuvenation of oxide vacancy with gas feed O-2 has been used to correlate experimental data. The performance of both the solid solutions has also been investigated for energy application by performing the water gas shift reaction. The present catalysts are highly active and selective towards the hydrogen production and a lack of methanation activity is an important finding of present study.

Interplay of structural distortions, dielectric effects and magnetic order in multiferroic GdMnO3

Multiferroic materials are characterized by simultaneous magnetic and ferroelectric ordering making them good candidates for magneto-electrical applications. We conducted thermal expansion and magnetostriction measurements in magnetic fields up to 14 T on perovskitic GdMnO3 by highresolution capacitive dilatometry in an effort to determine all longitudinal and transversal components of the magnetostriction tensor. Below the ordering temperature T (N) = 42 K, i.e., within the different complex (incommensurate or complex) antiferromagnetic phases, lattice distortions of up to 100 ppm have been found. Although no change of the lattice symmetry occurs, the measurements reveal strong magneto-structural phenomena, especially in the incommensurate sinusoidal antiferromagnetic phase. A strong anisotropy of the magnetoelastic properties was found, in good agreement with the type and propagation vector of the magnetic structure. We demonstrate that our capacitive dilatometry can detect lattice expansion effects and changes of the dielectric permittivity simultaneously because the sample is housed inside the capacitor. A separation of both effects is possible by shielding the sample. Dielectric transitions could be detected by this method and compared to the critical values of H and T in the magnetic phase diagram. Dielectric changes measured at 1 kHz excitation frequency are detected in GdMnO3 at about 180 K, and between 10 K and 25 K in the canted antiferromagnetic structure which is characterized by a complex magnetic order on both the Gd- and Mn-sites.

Near infrared detectors based on HgSe and HgCdSe quantum dots generated at the liquid-liquid interface

HgSe and Hg0.5Cd0.5Se quantum dos (QDs) are synthesized at room temperature by a novel liquid-liquid interface method and their photodetection properties in the near-IR region are investigated. The photodetection properties of our Te-free systems are found to be comparable to those of the previously reported high performance QD vis-IR detectors including HgTe. The present synthesis indicates the cost-effectiveness of selenium based IR detectors owing to the abundance and lower toxicity of selenium compared to tellurium.

Linear and nonlinear optical studies on 3,6-bis (2 pyridyl) pyridazine

3,6-Bis (2 pyridyl) pyridazine has been synthesized and characterized by NMR, XRD and elemental analyses. The vibrational studies were carried out by using FTIR and Raman spectroscopy and the modes of vibrations were analysed and compared with the theoretically calculated values. The nonlinear optical property of the title compound was examined by Kurtz-Perry method and Hyper Raleigh scattering with the fundamental wavelength of 1064nm. This compound possesses less SHG efficiency but large first hyperpolarizability. (C) 2013 Elsevier GmbH. All rights reserved.

Organic device electrode fabricated by aluminum in nanopowder and bulk form and effect on device properties

Schottky barrier devices of metal/semiconductor/metal structure were fabricated using organic semiconductor polyaniline (PANI) and aluminium thin film cathode. Aluminium contacts were made by thermal evaporation technique using two different forms of metals (bulk and nanopowder). The structure and surface morphology of these films were investigated by X-ray diffraction, scanning electron microscopy, and atomic force microscopy. Grain size of the as-deposited films obtained by Scherrer's method, modified Williamson-Hall method, and SEM were found to be different. Current-voltage (I-V) characteristic of Schottky barrier device structure indicates that the calculated current density (J) for device fabricated from aluminium nanopowder is more than that from aluminium in bulk form.

An enthalpy method for modeling eutectic solidification

This paper presents a new micro-scale model for solidification of eutectic alloys. The model is based on the enthalpy method and simulates the growth of adjacent alpha and beta phases from a melt of eutectic composition in a two-dimensional Eulerian framework. The evolution of the two phases is obtained from the solution of volume averaged energy and species transport equations which are formulated using the nodal enthalpy and concentration potential values. The three phases are tracked using the beta-phase fraction and the liquid fraction values in all the computational nodes. Solutal convection flow field in the domain is obtained from the solution of volume-averaged momentum and continuity equations. The governing equations are solved using a coupled explicit-implicit scheme. The model is qualitatively validated with Jackson-Hunt theory. Results show expected eutectic growth pattern and proper species transfer and diffusion field ahead of the interface. Capabilities of the model such as lamella width selection, division of lamella into thinner lamellae and the presence of solutal convection are successfully demonstrated. The present model can potentially be incorporated into the existing framework of enthalpy based micro-scale dendritic solidification models thus leading to an efficient generalized microstructure evolution model. (C) 2014 Elsevier Inc. All rights reserved.

Quantum chemical study on influence of intermolecular hydrogen bonding on the geometry, the atomic charges and the vibrational dynamics of 2,6-dichlorobenzonitrile

FT-IR (4000-400 cm(-1)) and FT-Raman (4000-200 cm(-1)) spectral measurements on solid 2,6-dichlorobenzonitrile (2,6-DCBN) have been done. The molecular geometry, harmonic vibrational frequencies and bonding features in the ground state have been calculated by density functional theory at the B3LYP/6-311++G (d,p) level. A comparison between the calculated and the experimental results covering the molecular structure has been made. The assignments of the fundamental vibrational modes have been done on the basis of the potential energy distribution (PED). To investigate the influence of intermolecular hydrogen bonding on the geometry, the charge distribution and the vibrational spectrum of 2,6-DCBN; calculations have been done for the monomer as well as the tetramer. The intermolecular interaction energies corrected for basis set superposition error (BSSE) have been calculated using counterpoise method. Based on these results, the correlations between the vibrational modes and the structure of the tetramer have been discussed. Molecular electrostatic potential (MEP) contour map has been plotted in order to predict how different geometries could interact. The Natural Bond Orbital (NBO) analysis has been done for the chemical interpretation of hyperconjugative interactions and electron density transfer between occupied (bonding or lone pair) orbitals to unoccupied (antibonding or Rydberg) orbitals. UV spectrum was measured in methanol solution. The energies and oscillator strengths were calculated by Time Dependent Density Functional Theory (TD-DFT) and matched to the experimental findings. TD-DFT method has also been used for theoretically studying the hydrogen bonding dynamics by monitoring the spectral shifts of some characteristic vibrational modes involved in the formation of hydrogen bonds in the ground and the first excited state. The C-13 nuclear magnetic resonance (NMR) chemical shifts of the molecule were calculated by the Gauge independent atomic orbital (GIAO) method and compared with experimental results. Standard thermodynamic functions have been obtained and changes in thermodynamic properties on going from monomer to tetramer have been presented. (C) 2013 Elsevier B.V. All rights reserved.

Common-Mode and Differential-Mode Active Damping for PWM Rectifiers

Modern pulse-width-modulated (PWM) rectifiers use LC L filters that can be applied in both the common mode and differential mode to obtain high-performance filtering. Interaction between the passive L and C components in the filter leads to resonance oscillations. These oscillations need to be damped either by the passive damping or active damping. The passive damping increases power loss and can reduce the effectiveness of the filter. Methods of active damping, using control strategy, are lossless while maintaining the effectiveness of the filters. In this paper, an active damping strategy is proposed to damp the oscillations in both line-to-line and line-to-ground. An approach based on pole placement by the state feedback is used to actively damp both the differential-and common-mode filter oscillations. Analytical expressions for the state-feedback controller gains are derived for both continuous and discrete-time model of the filter. Tradeoff in selection of the active damping gain on the lower order power converter harmonics is analyzed using a weighted admittance function. Experimental results on a 10-kVA laboratory prototype PWM rectifier are presented. The results validate the effectiveness of the active damping method, and the tradeoff in the settings of the damping gain.

A parametric study on the buckling of functionally graded material plates with internal discontinuities using the partition of unity method

In this paper, the effect of local defects, viz., cracks and cutouts on the buckling behaviour of functionally graded material plates subjected to mechanical and thermal load is numerically studied. The internal discontinuities, viz., cracks and cutouts are represented independent of the mesh within the framework of the extended finite element method and an enriched shear flexible 4-noded quadrilateral element is used for the spatial discretization. The properties are assumed to vary only in the thickness direction and the effective properties are estimated using the Mori-Tanaka homogenization scheme. The plate kinematics is based on the first order shear deformation theory. The influence of various parameters, viz., the crack length and its location, the cutout radius and its position, the plate aspect ratio and the plate thickness on the critical buckling load is studied. The effect of various boundary conditions is also studied. The numerical results obtained reveal that the critical buckling load decreases with increase in the crack length, the cutout radius and the material gradient index. This is attributed to the degradation in the stiffness either due to the presence of local defects or due to the change in the material composition. (C) 2013 Elsevier Masson SAS. All rights reserved.

Quantifying Vocal Mimicry in the Greater Racket-Tailed Drongo: A Comparison of Automated Methods and Human Assessment

Objective identification and description of mimicked calls is a primary component of any study on avian vocal mimicry but few studies have adopted a quantitative approach. We used spectral feature representations commonly used in human speech analysis in combination with various distance metrics to distinguish between mimicked and non-mimicked calls of the greater racket-tailed drongo, Dicrurus paradiseus and cross-validated the results with human assessment of spectral similarity. We found that the automated method and human subjects performed similarly in terms of the overall number of correct matches of mimicked calls to putative model calls. However, the two methods also misclassified different subsets of calls and we achieved a maximum accuracy of ninety five per cent only when we combined the results of both the methods. This study is the first to use Mel-frequency Cepstral Coefficients and Relative Spectral Amplitude - filtered Linear Predictive Coding coefficients to quantify vocal mimicry. Our findings also suggest that in spite of several advances in automated methods of song analysis, corresponding cross-validation by humans remains essential.

Multi-site downscaling of maximum and minimum daily temperature using support vector machine

Climate change impact assessment studies involve downscaling large-scale atmospheric predictor variables (LSAPVs) simulated by general circulation models (GCMs) to site-scale meteorological variables. This article presents a least-square support vector machine (LS-SVM)-based methodology for multi-site downscaling of maximum and minimum daily temperature series. The methodology involves (1) delineation of sites in the study area into clusters based on correlation structure of predictands, (2) downscaling LSAPVs to monthly time series of predictands at a representative site identified in each of the clusters, (3) translation of the downscaled information in each cluster from the representative site to that at other sites using LS-SVM inter-site regression relationships, and (4) disaggregation of the information at each site from monthly to daily time scale using k-nearest neighbour disaggregation methodology. Effectiveness of the methodology is demonstrated by application to data pertaining to four sites in the catchment of Beas river basin, India. Simulations of Canadian coupled global climate model (CGCM3.1/T63) for four IPCC SRES scenarios namely A1B, A2, B1 and COMMIT were downscaled to future projections of the predictands in the study area. Comparison of results with those based on recently proposed multivariate multiple linear regression (MMLR) based downscaling method and multi-site multivariate statistical downscaling (MMSD) method indicate that the proposed method is promising and it can be considered as a feasible choice in statistical downscaling studies. The performance of the method in downscaling daily minimum temperature was found to be better when compared with that in downscaling daily maximum temperature. Results indicate an increase in annual average maximum and minimum temperatures at all the sites for A1B, A2 and B1 scenarios. The projected increment is high for A2 scenario, and it is followed by that for A1B, B1 and COMMIT scenarios. Projections, in general, indicated an increase in mean monthly maximum and minimum temperatures during January to February and October to December.

Exact Solution of the PPP Model for Correlated Electronic States of Tetracene and Substituted Tetracene

Tetracene is an important conjugated molecule for device applications. We have used the diagrammatic valence bond method to obtain the desired states, in a Hilbert space of about 450 million singlets and 902 million triplets. We have also studied the donor/acceptor (D/A)-substituted tetracenes with D and A groups placed symmetrically about the long axis of the molecule. In these cases, by exploiting a new symmetry, which is a combination of C-2 symmetry and electron-hole symmetry, we are able to obtain their low-lying states. In the case of substituted tetracene, we find that optically allowed one-photon excitation gaps reduce with increasing D/A strength, while the lowest singlet triplet gap is only wealdy affected. In all the systems we have studied, the excited singlet state, S-i, is at more than twice the energy of the lowest triplet state and the second triplet is very close to the S-1 state. Thus, donor-acceptor-substituted tetracene could be a good candidate in photovoltaic device application as it satisfies energy criteria for singlet fission. We have also obtained the model exact second harmonic generation (SHG) coefficients using the correction vector method, and we find that the SHG responses increase with the increase in D/A strength.