Synthesis, luminescence and EPR studies on CaSiO 3: Pb, Mn-nano phosphors synthesized by the solution combustion method

Nano-ceramic phosphor CaSiO 3 doped with Pb and Mn was synthesized by the low temperature solution combustion method. The materials were characterized by Powder X-Ray Diffraction (XRD), Thermo-gravimetric and Differential Thermal Analysis (TG-DTA), Scanning Electron Microscopy (SEM) and Transmission Electron Microscopy (TEM). The Electron Paramagnetic Resonance (EPR) spectrum of the investigated sample exhibits a broad resonance signal centered at g=1.994. The number of spins participating in resonance (N) and its paramagnetic susceptibility (�) have been evaluated. Photoluminescence of doped CaSiO 3 was investigated when excited by UV radiation of 256 nm. The phosphor exhibits an emission peak at 353 nm in the UV range due to Pb 2+. Further, a broad emission peak in the visible range 550-625 nm can be attributed to 4T 1� 6A 1 transition of Mn 2+ ions. The investigation reveals that doping perovskite nano-ceramics with transition metal ions leads to excellent phosphor materials for potential applications. © 2012 Elsevier Ltd and Techna Group S.r.l.

Automatic energy-momentum conserving time integrators for hyperelastic waves

An energy-momentum conserving time integrator coupled with an automatic finite element algorithm is developed to study longitudinal wave propagation in hyperelastic layers. The Murnaghan strain energy function is used to model material nonlinearity and full geometric nonlinearity is considered. An automatic assembly algorithm using algorithmic differentiation is developed within a discrete Hamiltonian framework to directly formulate the finite element matrices without recourse to an explicit derivation of their algebraic form or the governing equations. The algorithm is illustrated with applications to longitudinal wave propagation in a thin hyperelastic layer modeled with a two-mode kinematic model. Solution obtained using a standard nonlinear finite element model with Newmark time stepping is provided for comparison. (C) 2012 Elsevier B.V. All rights reserved.

High resolution methyl selective C-13-NMR of proteins in solution and solid state

New C-13-detected NMR experiments have been devised for molecules in solution and solid state, which provide chemical shift correlations of methyl groups with high resolution, selectivity and sensitivity. The experiments achieve selective methyl detection by exploiting the one bond J-coupling between the C-13-methyl nucleus and its directly attached C-13 spin in a molecule. In proteins such correlations edit the C-13-resonances of different methyl containing residues into distinct spectral regions yielding a high resolution spectrum. This has a range of applications as exemplified for different systems such as large proteins, intrinsically disordered polypeptides and proteins with a paramagnetic centre.

Algorithmic aspects of k-tuple total domination in graphs

For a fixed positive integer k, a k-tuple total dominating set of a graph G = (V. E) is a subset T D-k of V such that every vertex in V is adjacent to at least k vertices of T Dk. In minimum k-tuple total dominating set problem (MIN k-TUPLE TOTAL DOM SET), it is required to find a k-tuple total dominating set of minimum cardinality and DECIDE MIN k-TUPLE TOTAL DOM SET is the decision version of MIN k-TUPLE TOTAL DOM SET problem. In this paper, we show that DECIDE MIN k-TUPLE TOTAL DOM SET is NP-complete for split graphs, doubly chordal graphs and bipartite graphs. For chordal bipartite graphs, we show that MIN k-TUPLE TOTAL DOM SET can be solved in polynomial time. We also propose some hardness results and approximation algorithms for MIN k-TUPLE TOTAL DOM SET problem. (c) 2012 Elsevier B.V. All rights reserved.

Solid State and Solution Mediated Multistep Sequential Transformations in Metal-Organic Coordination Networks

Sequential transformation in a family of metal-organic framework compounds has been investigated employing both a solid-state as well as a solution mediated route. The compounds, cobalt oxy-bis(benzoate) and manganese oxybis(benzoate) having a two-dimensional structure, were reacted with bipyridine forming cobalt oxy-bis(benzoate)-4,4'-bipyridine and manganese oxy-bis(benzoate)-4,4'-bipyridine, respectively. The bipyridine containing compounds appear to form sequentially through stable intermediates. For the cobalt system, the transformation from a two-dimensional compound, Co(H2O)(2)(OBA)] (OBA = 4,4'-oxy-bis(benzoate)), I, to two different three-dimensional compounds, Co(bpy)(OBA)]center dot bpy, II, (bpy = 4,4'-bipyridine) and Co(bpy)(0.5)(OBA)], III, and reversibility between II and III have been investigated. In the manganese system, transformation from a two-dimensional compound, Mn(H2O)(2)(OBA)], Ia, to two different three-dimensional compounds, Mn (bpy)(OBA)]center dot bpy, Ha and Ha to Mn(bpy)(0.5)(OBA)], Ilia, has been investigated. It has also been possible to identify intermediate products during these transformation reactions. The possible pathways for the formation of the compounds were postulated.

Temperature dependent structural and dielectric investigations of PbZr0.5Ti0.5O3 solid solution at the morphotropic phase boundary

PbZr1-xTixO3 ceramics synthesised by low temperature calcination followed by sintering at 1280 degrees C show a Morphotropic Phase Boundary (MPB) for compositions of x=0.44-0.51. The morphotropic phase boundary is wider for samples with smaller grain sizes due to the synthesis route. A Rietveld analysis is performed on a composition of x=0.5 composition to quantify the phase fractions of the tetragonal and monoclinic phases present in the PZT system. Temperature dependent X-ray diffraction and dielectric studies of PbZr0.5Ti0.5O3 composition demonstrated a phase transformation from monoclinic to tetragonal at 270 degrees C followed by a ferroelectric tetragonal to a paraelectric cubic transition at 370 degrees C. Thus, the poling of these ceramics should be performed below 270 degrees C to benefit from the presence of a monoclinic phase. (C) 2012 Elsevier Ltd and Techna Group S.r.l. All rights reserved.

Engagement of CF3 Group in N-H center dot center dot center dot F-C Hydrogen Bond in the Solution State: NMR Spectroscopy and MD Simulation Studies

Unambiguous evidence for the engagement of CF3 group in N-H center dot center dot center dot F-C hydrogen bond in a low polarity solvent, the first observation of its kind, is reported. The presence of such weak molecular interactions in the solution state is convincingly established by one and two-dimensional H-1, F-19, and natural abundant N-15 NMR spectroscopic studies. The strong and direct evidence is derived by the observation of through-space couplings, such as, (1h)J(FH), (1h)J(FN), and (2h)J(FF), where the spin polarization is transmitted through hydrogen bond. In an interesting example of a molecule containing two CF3 groups getting simultaneously involved in hydrogen bond, where hydrogen bond mediated couplings are not reflected in the NMR spectrum, F-19-F-19 NOESY experiment yielded confirmatory evidence. Significant deviations in the strengths of (1)J(NH), variable temperature, and the solvent induced perturbations yielded additional support. The NMR results are corroborated by both DFT calculations and MD simulations, where the quantitative information on different ways of involvement of fluorine in two and three centered hydrogen bonds, their percentage of occurrences, and geometries have been obtained. The hydrogen bond interaction energies have also been calculated.

Low-thermal-budget solution processing of thin films of zinc ferrite and other complex oxides

Further miniaturization of magnetic and electronic devices demands thin films of advanced nanomaterials with unique properties. Spinel ferrites have been studied extensively owing to their interesting magnetic and electrical properties coupled with stability against oxidation. Being an important ferrospinel, zinc ferrite has wide applications in the biological (MRI) and electronics (RF-CMOS) arenas. The performance of an oxide like ZnFe2O4 depends on stoichiometry (defect structure), and technological applications require thin films of high density, low porosity and controlled microstructure, which depend on the preparation process. While there are many methods for the synthesis of polycrystalline ZnFe2O4 powder, few methods exist for the deposition of its thin films, where prolonged processing at elevated temperature is not required. We report a novel, microwave-assisted, low temperature (<100°C) deposition process that is conducted in the liquid medium, developed for obtaining high quality, polycrystalline ZnFe2O4 thin films on technologically important substrates like Si(100). An environment-friendly solvent (ethanol) and non-hazardous oxide precursors (β-diketonates of Zn and Fe in 1:2 molar ratio), forming a solution together, is subjected to irradiation in a domestic microwave oven (2.45 GHz) for a few minutes, leading to reactions which result in the deposition of ZnFe2O4 films on Si (100) substrates suspended in the solution. Selected surfactants added to the reactant solution in optimum concentration can be used to control film microstructure. The nominal temperature of the irradiated solution, i.e., film deposition temperature, seldom exceeds 100°C, thus sharply lowering the thermal budget. Surface roughness and uniformity of large area depositions (50x50 mm2) are controlled by tweaking the concentration of the mother solution. Thickness of the films thus grown on Si (100) within 5 min of microwave irradiation can be as high as several microns. The present process, not requiring a vacuum system, carries a very low thermal budget and, together with a proper choice of solvents, is compatible with CMOS integration. This novel solution-based process for depositing highly resistive, adherent, smooth ferrimagnetic films on Si (100) is promising to RF engineers for the fabrication of passive circuit components. It is readily extended to a wide variety of functional oxide films.

Optimal MSE solution for a decision feedback equalizer

Due to the inherent feedback in a decision feedback equalizer (DFE) the minimum mean square error (MMSE) or Wiener solution is not known exactly. The main difficulty in such analysis is due to the propagation of the decision errors, which occur because of the feedback. Thus in literature, these errors are neglected while designing and/or analyzing the DFEs. Then a closed form expression is obtained for Wiener solution and we refer this as ideal DFE (IDFE). DFE has also been designed using an iterative and computationally efficient alternative called least mean square (LMS) algorithm. However, again due to the feedback involved, the analysis of an LMS-DFE is not known so far. In this paper we theoretically analyze a DFE taking into account the decision errors. We study its performance at steady state. We then study an LMS-DFE and show the proximity of LMS-DFE attractors to that of the optimal DFE Wiener filter (obtained after considering the decision errors) at high signal to noise ratios (SNR). Further, via simulations we demonstrate that, even at moderate SNRs, an LMS-DFE is close to the MSE optimal DFE. Finally, we compare the LMS DFE attractors with IDFE via simulations. We show that an LMS equalizer outperforms the IDFE. In fact, the performance improvement is very significant even at high SNRs (up to 33%), where an IDFE is believed to be closer to the optimal one. Towards the end, we briefly discuss the tracking properties of the LMS-DFE.

Bipolar Poisson Solution for Independent Double-Gate MOSFET

We propose a new set of input voltage equations (IVEs) for independent double-gate MOSFET by solving the governing bipolar Poisson equation (PE) rigorously. The proposed IVEs, which involve the Legendre's incomplete elliptic integral of the first kind and Jacobian elliptic functions and are valid from accumulation to inversion regimes, are shown to have good agreement with the numerical solution of the same PE for all bias conditions.

Physics-Based Solution for Electrical Resistance of Graphene Under Self-Heating Effect

In this brief, we present a physics-based solution for the temperature-dependent electrical resistance of a suspended metallic single-layer graphene (SLG) sheet under Joule self-heating. The effect of in-plane and flexural phonons on the electron scattering rates for a doped SLG layer has been considered, which particularly demonstrates the variation of the electrical resistance with increasing temperature at different current levels using the solution of the self-heating equation. The present solution agrees well with the available experimental data done with back-gate electrostatic method over a wide range of temperatures.

Chemical unfolding of chicken villin headpiece in aqueous dimethyl sulfoxide solution: cosolvent concentration dependence, pathway, and microscopic mechanism

Unfolding of a protein often proceeds through partial unfolded intermediate states (PUIS). PUIS have been detected in several experimental and simulation studies. However, complete analyses of transitions between different PUIS and the unfolding trajectory are sparse. To understand such dynamical processes, we study chemical unfolding of a small protein, chicken villin head piece (HP-36), in aqueous dimethyl sulfoxide (DMSO) solution. We carry out molecular dynamics simulations at various solution compositions under ambient conditions. In each concentration, the initial step of unfolding involves separation of two adjacent native contacts, between phenyl alanine residues (11-18 and 7-18). This first step induces, under appropriate conditions, subsequent separation among other hydrophobic contacts, signifying a high degree of cooperativity in the unfolding process. The observed sequence of structural changes in HP-36 on increasing DMSO concentration and the observed sequence of PUIS, are in approximate agreement with earlier simulation results (in pure water) and experimental observations on unfolding of HP-36. Peculiar to water-DMSO mixture, an intervening structural transformation (around 15% of DMSO) in the binary mixture solvent retards the progression of unfolding as composition is increased. This is reflected in a remarkable nonmonotonic composition dependence of RMSD, radius of gyration and the fraction of native contacts. At 30% mole fraction of DMSO, we find the extended randomly coiled structure of the unfolded protein. The molecular mechanism of DMSO induced unfolding process is attributed to the initial preferential solvation of the hydrophobic side chain atoms through the methyl groups of DMSO, followed by the hydrogen bonding of the oxygen atom of DMSO to the exposed backbone NH groups of HP-36.

Development of uniformly grown ZnO NPs films using single precursor solution by pulsed spray pyrolysis technique

In this article, we have reported the controlled synthesis of uniformly grown zinc oxide nanoparticles (ZnO NPs) films by a simple, low-cost, and scalable pulsed spray pyrolysis technique. From the surface analysis it is noticed that the as-deposited films have uniformly dispersed NPs-like morphology. The structural studies reveal that these NPs films have highly crystalline hexagonal crystal structure, which are preferentially orientated along the (001) planes. The size of the NPs varied between 5 and 100 nm, and exhibited good stoichiometric chemical composition. Raman spectroscopic analysis reveals that these ZnO NPs films have pure single phase and hexagonal crystal structure. These unique nanostructured films exhibited a low electrical resistivity (5 Omega cm) and high light transmittance (90 %) in visible region.

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.

Interdiffusion and solid solution strengthening in Ni-Co-Pt and Ni-Co-Fe ternary systems

Diffusion couple experiments are conducted in Co-Ni-Pt system at 1200 degrees C and in Co-Ni-Fe system at 1150 degrees C, by coupling binary alloys with the third element. Uphill diffusion is observed for both Co and Ni in Pt rich corner of the Co-Ni-Pt system, whereas in the Co-Ni-Fe system, it is observed for Co. Main and cross interdiffusion coefficients are calculated at the composition of intersection of two independent diffusion profiles. In both the systems, the main interdiffusion coefficients are positive over the whole composition range and the cross interdiffusion coefficients show both positive and negative values at different regions. Hardness measured by performing the nanoindentations on diffusion couples of both the systems shows the higher values at intermediate compositions.