On Computing Amplitude, Phase, and Frequency Modulations Using a Vector Interpretation of the Analytic Signal

The amplitude-modulation (AM) and phase-modulation (PM) of an amplitude-modulated frequency-modulated (AM-FM) signal are defined as the modulus and phase angle, respectively, of the analytic signal (AS). The FM is defined as the derivative of the PM. However, this standard definition results in a PM with jump discontinuities in cases when the AM index exceeds unity, resulting in an FM that contains impulses. We propose a new approach to define smooth AM, PM, and FM for the AS, where the PM is computed as the solution to an optimization problem based on a vector interpretation of the AS. Our approach is directly linked to the fractional Hilbert transform (FrHT) and leads to an eigenvalue problem. The resulting PM and AM are shown to be smooth, and in particular, the AM turns out to be bipolar. We show an equivalence of the eigenvalue formulation to the square of the AS, and arrive at a simple method to compute the smooth PM. Some examples on synthesized and real signals are provided to validate the theoretical calculations.

Energy Hyperspace for Stacking Interaction in AU/AU Dinucleotide Step: Dispersion-Corrected Density Functional Theory Study

Double helical structures of DNA and RNA are mostly determined by base pair stacking interactions, which give them the base sequence-directed features, such as small roll values for the purine-pyrimidine steps. Earlier attempts to characterize stacking interactions were mostly restricted to calculations on fiber diffraction geometries or optimized structure using ab initio calculations lacking variation in geometry to comment on rather unusual large roll values observed in AU/AU base pair step in crystal structures of RNA double helices. We have generated stacking energy hyperspace by modeling geometries with variations along the important degrees of freedom, roll, and slide, which were chosen via statistical analysis as maximally sequence dependent. Corresponding energy contours were constructed by several quantum chemical methods including dispersion corrections. This analysis established the most suitable methods for stacked base pair systems despite the limitation imparted by number of atom in a base pair step to employ very high level of theory. All the methods predict negative roll value and near-zero slide to be most favorable for the purine-pyrimidine steps, in agreement with Calladine's steric clash based rule. Successive base pairs in RNA are always linked by sugar-phosphate backbone with C3-endo sugars and this demands C1-C1 distance of about 5.4 angstrom along the chains. Consideration of an energy penalty term for deviation of C1-C1 distance from the mean value, to the recent DFT-D functionals, specifically B97X-D appears to predict reliable energy contour for AU/AU step. Such distance-based penalty improves energy contours for the other purine-pyrimidine sequences also. (c) 2013 Wiley Periodicals, Inc. Biopolymers 101: 107-120, 2014.

A Nearly Exact Reformulation of the Girsanov Linearization for Stochastically Driven Nonlinear Oscillators

The Girsanov linearization method (GLM), proposed earlier in Saha, N., and Roy, D., 2007, ``The Girsanov Linearisation Method for Stochastically Driven Nonlinear Oscillators,'' J. Appl. Mech., 74, pp. 885-897, is reformulated to arrive at a nearly exact, semianalytical, weak and explicit scheme for nonlinear mechanical oscillators under additive stochastic excitations. At the heart of the reformulated linearization is a temporally localized rejection sampling strategy that, combined with a resampling scheme, enables selecting from and appropriately modifying an ensemble of locally linearized trajectories while weakly applying the Girsanov correction (the Radon-Nikodym derivative) for the linearization errors. The semianalyticity is due to an explicit linearization of the nonlinear drift terms and it plays a crucial role in keeping the Radon-Nikodym derivative ``nearly bounded'' above by the inverse of the linearization time step (which means that only a subset of linearized trajectories with low, yet finite, probability exceeds this bound). Drift linearization is conveniently accomplished via the first few (lower order) terms in the associated stochastic (Ito) Taylor expansion to exclude (multiple) stochastic integrals from the numerical treatment. Similarly, the Radon-Nikodym derivative, which is a strictly positive, exponential (super-) martingale, is converted to a canonical form and evaluated over each time step without directly computing the stochastic integrals appearing in its argument. Through their numeric implementations for a few low-dimensional nonlinear oscillators, the proposed variants of the scheme, presently referred to as the Girsanov corrected linearization method (GCLM), are shown to exhibit remarkably higher numerical accuracy over a much larger range of the time step size than is possible with the local drift-linearization schemes on their own.

Polymer solar cells: design of materials by donor-acceptor approach

A brief overview of our group research activities is given and the concept of donor acceptor is described for the development of conjugated polymers for optoelectronic devices. In particular, a new family of conjugated polymers based on dithienopyrrole has been synthesized to demonstrate the concept of donor-acceptor. The dithienopyrrole was coupled to benzodithiophene via Stille coupling to obtain two low band gap polymers P5a and P5b having -C18H37 and -2-ethylhexyl alkyl chain respectively. Both the polymers exhibit absorption within the solar spectrum with an optical band gap below 2 eV. Atomic force microscopy revealed that both the polymers form smooth film with roughness of 2.4 nm and photoluminescence measurement of polymer/fullerene derivative blend film suggests effective dissociation of exciton.

Auto-ignition based synthesis of Y2O3 for photo- and thermo-luminescent applications

We present a simple route for synthesis of Y2O3 for both photoluminescent (PL) and thermoluminescent (TL) applications. We show that by simply switching the fuel from ethylene di-amine tetracetic acid (EDTA) to its disodium derivative (Na-2-EDTA), we obtain a better photoluminescent material. On the other hand, use of EDTA aids in formation of Y2O3 which is a better thermoluminescent material. In both cases pure cubic nano-Y2O3 is obtained. For both the material systems, structural characterization, photoluminescence, thermoluminescence, and absorbance spectra are reported and analyzed. Use of EDTA results in nano Y2O3 with crystallite size similar to 10 nm. Crystallinity improves, and crystallite size is larger (similar to 30 nm) when Na-2-EDTA is used. TL response of Y2O3 nanophosphors prepared by both fuels is examined using UV radiation. Samples prepared with EDTA show well resolved glow curve at 140 degrees C, while samples prepared with Na-2-EDTA shows a glow curve at 155 degrees C. Effect of UV exposure time on TL characteristics is investigated. The TL kinetic parameters are also calculated using glow curve shape method. Results indicate that the TL behavior of both the samples follow a second order kinetic model. (C) 2013 Elsevier B.V. All rights reserved.

A catalytic michael/horner-wadsworth-emmons cascade reaction for enantioselective synthesis of thiochromenes

A catalytic enantioselective sulfa-Michael/Horner-Wadsworth-Emmons reaction cascade has been developed, taking advantage of phosphonate as an electrophilic activator and a traceless binding site. Using a chiral bifunctional urea derivative as the catalyst, a variety of aryl and heteroaryl substituted thiochromenes was obtained in excellent yield with a high level of enantioselectivity.

Highly Stable Hexacoordinated Nonoxidovanadium(IV) Complexes of Sterically Constrained Ligands: Syntheses, Structure, and Study of Antiproliferative and Insulin Mimetic Activity

Three highly stable, hexacoordinated nonoxidovanadium(IV), V-IV(L)(2), complexes (1-3) have been isolated and structurally characterized with tridentate aroylhydrazonates containing ONO donor atoms. All the complexes are stable in the open air in the solid state as well as in solution, a phenomenon rarely observed in nonoxidovanadium(IV) complexes. The complexes have good solubility in organic solvents, permitting electrochemical and various spectroscopic investigations. The existence of nonoxidovanadium(IV) complexes was confirmed by elemental analysis, ESI mass spectroscopy, cyclic voltammetry, EPR, and magnetic susceptibility measurements. X-ray crystallography showed the N3O3 donor set to define a trigonal prismatic geometry in each case. All the complexes show in vitro insulin mimetic activity against insulin responsive L6 myoblast cells, with complex 3 being the most potent, which is comparable to insulin at the complex concentration of 4 mu M, while the others have moderate insulin mimetic activity. In addition, the in vitro antiproliferative activity of complexes 1-3 against the He La cell line was assayed. The cytotoxicity of the complexes is affected by the various functional groups attached to the bezoylhydrazone derivative and 2 showed considerable antiproliferative activity compared to the most commonly used chemotherapeutic drugs.

Electrocaloric Effect in 0.85PMN-0.15PT Thin Films Deposited by Pulsed Laser Deposition

The electrocaloric effect (ECE) of 0.85PbMg(1/3)Nb(2/3)O(3-)0.15PbTiO(3) (0.85PMN-0.15PT) thin films deposited on (111) Pt/TiO2/SiO2/Si substrate by pulsed laser deposition (PLD) has been calculated. The reversible adiabatic temperature was calculated indirectly using the Maxwell's relation Delta T = -T/C rho integral(E2)(E1) (partial derivative P/partial derivative T)(sigma,E)dE. Permittivity and P-E measurements show an anomaly at 11 degrees C on heating only. This anomaly previously reported are claimed to arise due to the PNR depolarization upon heating. The absence of this anomaly during cooling suggests that no structural phase transition takes place. A negative electrocaloric effect is observed which is explained by the increase in the entropy term.

On generalized gravitational entropy, squashed cones and holography

We consider generalized gravitational entropy in various higher derivative theories of gravity dual to four dimensional CFTs using the recently proposed regularization of squashed cones. We derive the universal terms in the entanglement entropy for spherical and cylindrical surfaces. This is achieved by constructing the Fefferman-Graham expansion for the leading order metrics for the bulk geometry and evaluating the generalized gravitational entropy. We further show that the Wald entropy evaluated in the bulk geometry constructed for the regularized squashed cones leads to the correct universal parts of the entanglement entropy for both spherical and cylindrical entangling surfaces. We comment on the relation with the Iyer-Wald formula for dynamical horizons relating entropy to a Noether charge. Finally we show how to derive the entangling surface equation in Gauss-Bonnet holography.

D-A-D-structured conducting polymer-modified electrodes for detection of lead(II) ions in water

Donor-acceptor-donor-structured thiophene derivative-based conducting polymer poly(7,9-dithiophene-2yl-8H-cyclopentaa]acenaphthalene-8-one) was chemically synthesized. This polymer was used to modify both glassy-carbon and carbon-paste electrode, which was used to detect lead(II) ions present in water in the range of 1 mM to 0.1 mu M. Cyclic voltammetry confirms the formation of the co-ordination complex between the soft segment of polymer and the dissolved lead ion. Anodic stripping voltammetry was carried out by the modified electrode to determine the lower limit of detection of dissolved lead(II) species in the solution. Differential adsorptive stripping and impedance measurements were also conducted to find the lowest possible response of the as-synthesized polymer to lead(II) ion in water. The electrochemical performance of the modified electrodes at different pH (4, 7 and 9) environments was carried out by stripping voltammetry, to get optimum sensitivity and stability under these conditions. Finally, interference analysis was carried out to detect the modified electrode's sensitivity towards lead ion affinity in water.

Second order transport from anomalies

We study parity odd transport at second order in derivative expansion for a non-conformal charged fluid. We see that there are 27 parity odd transport coefficients, of which 12 are non-vanishing in equilibrium. We use the equilibrium partition function method to express 7 of these in terms of the anomaly, shear viscosity, charge diffusivity and thermodynamic functions. The remaining 5 are constrained by 3 relations which also involve the anomaly. We derive Kubo formulae for 2 of the transport coefficients and show these agree with that derived from the equilibrium partition function.

Photocurrent spectroscopic studies of diketopyrrolopyrrole-based statistical copolymers

Diketopyrrolopyrrole (DPP) containing copolymers have gained a lot of interest in organic optoelectronics with great potential in organic photovoltaics. In this work, DPP based statistical copolymers, with slightly different bandgap energies and a varying fraction of donor-acceptor ratio are investigated using monochromatic photocurrent spectroscopy and Fourier-transform photocurrent spectroscopy (FTPS). The statistical copolymer with a lower DPP fraction, when blended with a fullerene derivative, shows the signature of an inter charge transfer complex state in photocurrent spectroscopy. Furthermore, the absorption spectrum of the blended sample with a lower DPP fraction is seen to change as a function of an external bias, qualitatively similar to the quantum confined Stark effect, from where we estimate the exciton binding energy. The statistical copolymer with a higher DPP fraction shows no signal of the inter charge transfer states and yields a higher external quantum efficiency in a photovoltaic structure. In order to gain insight into the origin of the observed charge transfer transitions, we present theoretical studies using density-functional theory and time-dependent density-functional theory for the two pristine DPP based statistical monomers.

Photocurrent spectroscopic studies of diketopyrrolopyrrole-based statistical copolymers

Diketopyrrolopyrrole (DPP) containing copolymers have gained a lot of interest in organic optoelectronics with great potential in organic photovoltaics. In this work, DPP based statistical copolymers, with slightly different bandgap energies and a varying fraction of donor-acceptor ratio are investigated using monochromatic photocurrent spectroscopy and Fourier-transform photocurrent spectroscopy (FTPS). The statistical copolymer with a lower DPP fraction, when blended with a fullerene derivative, shows the signature of an inter charge transfer complex state in photocurrent spectroscopy. Furthermore, the absorption spectrum of the blended sample with a lower DPP fraction is seen to change as a function of an external bias, qualitatively similar to the quantum confined Stark effect, from where we estimate the exciton binding energy. The statistical copolymer with a higher DPP fraction shows no signal of the inter charge transfer states and yields a higher external quantum efficiency in a photovoltaic structure. In order to gain insight into the origin of the observed charge transfer transitions, we present theoretical studies using density-functional theory and time-dependent density-functional theory for the two pristine DPP based statistical monomers.

A Donor-Acceptor-Donor Structured Organic Conductor with S center dot center dot center dot S Chalcogen Bonding

A novel thiophene derivative 7,9-di(thiophen-2-yl)-8H-cyclopentaa]acenaphthylen-8-one (DTCPA) is shown to exhibit high electrical conductivity (1.97 x 10(-2) +/- 0.0018 S/cm at RT) in the crystalline state. The material shows two orders of increase in conductivity from normal solid to single crystalline state. The crystal structure has S center dot center dot center dot S chalcogen bonding, C-H center dot center dot center dot O hydrogen bonding, and pi center dot center dot center dot pi stacking as the major intermolecular interactions. The nature and strength of the S center dot center dot center dot S interactions in this structure have been evaluated by theoretical charge density analysis, and its contribution to the crystal packing quantified by Hirshfeld surface analysis. Further, thermal and morphological characterizations have been carried out, and the second harmonic generation (SHG) efficiency has been measured using the Kurtz-Perry method.

A MatLAB Based Virtual Phantom for 2D Electrical Impedance Tomography (MatVP2DEIT): Studying the Medical Electrical Impedance Tomography Reconstruction in Computer

Electrical Impedance Tomography (EIT) is a computerized medical imaging technique which reconstructs the electrical impedance images of a domain under test from the boundary voltage-current data measured by an EIT electronic instrumentation using an image reconstruction algorithm. Being a computed tomography technique, EIT injects a constant current to the patient's body through the surface electrodes surrounding the domain to be imaged (Omega) and tries to calculate the spatial distribution of electrical conductivity or resistivity of the closed conducting domain using the potentials developed at the domain boundary (partial derivative Omega). Practical phantoms are essentially required to study, test and calibrate a medical EIT system for certifying the system before applying it on patients for diagnostic imaging. Therefore, the EIT phantoms are essentially required to generate boundary data for studying and assessing the instrumentation and inverse solvers a in EIT. For proper assessment of an inverse solver of a 2D EIT system, a perfect 2D practical phantom is required. As the practical phantoms are the assemblies of the objects with 3D geometries, the developing of a practical 2D-phantom is a great challenge and therefore, the boundary data generated from the practical phantoms with 3D geometry are found inappropriate for assessing a 2D inverse solver. Furthermore, the boundary data errors contributed by the instrumentation are also difficult to separate from the errors developed by the 3D phantoms. Hence, the errorless boundary data are found essential to assess the inverse solver in 2D EIT. In this direction, a MatLAB-based Virtual Phantom for 2D EIT (MatVP2DEIT) is developed to generate accurate boundary data for assessing the 2D-EIT inverse solvers and the image reconstruction accuracy. MatVP2DEIT is a MatLAB-based computer program which simulates a phantom in computer and generates the boundary potential data as the outputs by using the combinations of different phantom parameters as the inputs to the program. Phantom diameter, inhomogeneity geometry (shape, size and position), number of inhomogeneities, applied current magnitude, background resistivity, inhomogeneity resistivity all are set as the phantom variables which are provided as the input parameters to the MatVP2DEIT for simulating different phantom configurations. A constant current injection is simulated at the phantom boundary with different current injection protocols and boundary potential data are calculated. Boundary data sets are generated with different phantom configurations obtained with the different combinations of the phantom variables and the resistivity images are reconstructed using EIDORS. Boundary data of the virtual phantoms, containing inhomogeneities with complex geometries, are also generated for different current injection patterns using MatVP2DEIT and the resistivity imaging is studied. The effect of regularization method on the image reconstruction is also studied with the data generated by MatVP2DEIT. Resistivity images are evaluated by studying the resistivity parameters and contrast parameters estimated from the elemental resistivity profiles of the reconstructed phantom domain. Results show that the MatVP2DEIT generates accurate boundary data for different types of single or multiple objects which are efficient and accurate enough to reconstruct the resistivity images in EIDORS. The spatial resolution studies show that, the resistivity imaging conducted with the boundary data generated by MatVP2DEIT with 2048 elements, can reconstruct two circular inhomogeneities placed with a minimum distance (boundary to boundary) of 2 mm. It is also observed that, in MatVP2DEIT with 2048 elements, the boundary data generated for a phantom with a circular inhomogeneity of a diameter less than 7% of that of the phantom domain can produce resistivity images in EIDORS with a 1968 element mesh. Results also show that the MatVP2DEIT accurately generates the boundary data for neighbouring, opposite reference and trigonometric current patterns which are very suitable for resistivity reconstruction studies. MatVP2DEIT generated data are also found suitable for studying the effect of the different regularization methods on reconstruction process. Comparing the reconstructed image with an original geometry made in MatVP2DEIT, it would be easier to study the resistivity imaging procedures as well as the inverse solver performance. Using the proposed MatVP2DEIT software with modified domains, the cross sectional anatomy of a number of body parts can be simulated in PC and the impedance image reconstruction of human anatomy can be studied.