Ground motion prediction equation considering combined dataset of recorded and simulated ground motions

Himalayan region is one of the most active seismic regions in the world and many researchers have highlighted the possibility of great seismic event in the near future due to seismic gap. Seismic hazard analysis and microzonation of highly populated places in the region are mandatory in a regional scale. Region specific Ground Motion Predictive Equation (GMPE) is an important input in the seismic hazard analysis for macro- and micro-zonation studies. Few GMPEs developed in India are based on the recorded data and are applicable for a particular range of magnitudes and distances. This paper focuses on the development of a new GMPE for the Himalayan region considering both the recorded and simulated earthquakes of moment magnitude 5.3-8.7. The Finite Fault simulation model has been used for the ground motion simulation considering region specific seismotectonic parameters from the past earthquakes and source models. Simulated acceleration time histories and response spectra are compared with available records. In the absence of a large number of recorded data, simulations have been performed at unavailable locations by adopting Apparent Stations concept. Earthquakes recorded up to 2007 have been used for the development of new GMPE and earthquakes records after 2007 are used to validate new GMPE. Proposed GMPE matched very well with recorded data and also with other highly ranked GMPEs developed elsewhere and applicable for the region. Comparison of response spectra also have shown good agreement with recorded earthquake data. Quantitative analysis of residuals for the proposed GMPE and region specific GMPEs to predict Nepal-India 2011 earthquake of Mw of 5.7 records values shows that the proposed GMPE predicts Peak ground acceleration and spectral acceleration for entire distance and period range with lower percent residual when compared to exiting region specific GMPEs. Crown Copyright (C) 2013 Published by Elsevier Ltd. All rights reserved.

Facile synthesis of carbon doped TiO2 nanowires without an external carbon source and their opto-electronic properties

The present study demonstrates a simple protocol for the preparation of one dimensional (1D) oxidized titanium carbide nanowires and their opto-electronic properties. The oxidized titanium carbide nanowires (Ox-TiC-NW) are prepared from TiC nanowires (TiC-NW) that are in turn synthesized from micron sized TiC particles using the solvothermal technique. The Ox-TiC-NW is characterized by X-ray diffraction, UV-Vis spectroscopy, transmission electron microscopy (TEM), scanning electron microscopy (SEM) and Raman spectroscopy. Thermal oxidation of TiC-NW yields carbon doped TiO2-NW (C-TiO2-NW), a simple methodology to obtain 1D C-TiO2-NW. Temperature dependent Raman spectra reveal characteristic bands for TiO2-NW. Electrical characterization of individual C-TiO2-NW is performed by fabricating a device structure using the focused ion beam deposition technique. The opto-electronic properties of individual C-TiO2-NW demonstrate visible light activity and the parameters obtained from photoconductivity measurements reveal very good sensitivity. This methodology opens up the possibility of using C-TiO2-NW in electronic and opto-electronic device applications.

Electromagnetic Characteristics of Polyaniline/SWCNT Composites

Electromagnetic field interactions with the composites made up of polyaniline (PANI) and single wall carbon nanotube (SWCNT) are simulated using the discrete dipole approximation. Recent observations on polymer nano-composites explain the interface interactions between the PANI host and the carbon nanostructures. These types of composite have potential applications in organic solar cell, gas sensor, bio-sensor and electro-chromic devices. Various nanostructures of PANI is possible in the form of nanowires, nanodisks, nanofibers and nanotubes have been reported. In the present study, we considered two types of composite, one is the PANI wrapped CNT and the other is CNT immersed in PANI nanotube. We use Modified Thole's parameters for calculating frequency dependent atomic polarizability of composites. Absorption spectra of the composites are studied by illuminating a wide range of electromagnetic energy spectrum. From the absorption spectra, we observe plasmon excitation in near-infrared region similar to that in SWCNTs reported recently. The interactions between the PANI and CNT in the composite, resulting electromagnetic absorptions are simulated.

Turbulence in the two-dimensional Fourier-truncated Gross-Pitaevskii equation

We undertake a systematic, direct numerical simulation of the twodimensional, Fourier-truncated, Gross-Pitaevskii equation to study the turbulent evolutions of its solutions for a variety of initial conditions and a wide range of parameters. We find that the time evolution of this system can be classified into four regimes with qualitatively different statistical properties. Firstly, there are transients that depend on the initial conditions. In the second regime, powerlaw scaling regions, in the energy and the occupation-number spectra, appear and start to develop; the exponents of these power laws and the extents of the scaling regions change with time and depend on the initial condition. In the third regime, the spectra drop rapidly for modes with wave numbers k > kc and partial thermalization takes place for modes with k < kc; the self-truncation wave number kc(t) depends on the initial conditions and it grows either as a power of t or as log t. Finally, in the fourth regime, complete thermalization is achieved and, if we account for finite-size effects carefully, correlation functions and spectra are consistent with their nontrivial Berezinskii-Kosterlitz-Thouless forms. Our work is a natural generalization of recent studies of thermalization in the Euler and other hydrodynamical equations; it combines ideas from fluid dynamics and turbulence, on the one hand, and equilibrium and nonequilibrium statistical mechanics on the other.

Vibrational spectra of fluorene, 1-methylfluorene and 1,8-dimethylfluorene

In this paper, we report the gas phase infrared spectra of fluorene and its methylated derivatives using a heated multipass cell and argon as a carrier gas. The observed spectra in the 4000-400 cm(-1) range have been fitted using the modified scaled quantum mechanical force field (SQMFF) calculation with the 6-311G** basis. The advantage of using the modified SQMFF method is that it scales the force constants to find the best fit to the observed spectral lines by minimizing the fitting error. In this way we are able to assign all the observed fundamental bands in the spectra. With consecutive methyl substitutions two sets of bands are found to shift in a systematic way. The set of four aromatic C-H stretching vibrations around 3000 cm(-1) shifts toward lower frequencies while the single most intense aromatic C-H out-of-plane bending mode around 750 cm(-1) shifts toward higher frequencies. The reason for shifting of aromatic C-H stretching frequency toward lower wave numbers with gradual methyl substitution has been attributed to the lengthening of the C-H bonds due to the +I effect of the methyl groups to the ring current as revealed from the calculations. While the unexpected shifting of the aromatic C-H out-of-plane bend toward higher wave numbers with increasing methyl substitution is ascribed to the lowering of the number of adjacent aromatic C-H bonds on the plane of the benzene ring with gradual methyl substitutions. (C) 2013 Elsevier B.V. All rights reserved.

Computational Study of the Migration of Rhenium from One Enantioface of an Olefin to the Other Facilitated by (C-H)center dot center dot center dot Re Interactions

The migration of a metal atom in a metal olefin complex from one pi face of the olefin to the opposite pi face has been rarely documented. Gladysz and co-workers showed that such a movement is indeed possible in monosubstituted chiral Re olefin complexes, resulting in diastereomerization. Interestingly, this isomerization occurred without dissociation, and on the basis of kinetic isotope effects, the involvement of a trans C-H bond was indicated. Either oxidative addition or an agostic interaction of the vinylic C-H(D) bond with the metal could account for the experimentally observed kinetic isotope effect. In this study we compute the free energy of activation for the migration of Re from one enantioface of the olefin to the other through various pathways. On the basis of DFT calculations at the B3LYP level we show that a trans (C-H)center dot center dot center dot Re interaction and trans C-H oxidative addition provide a nondissociative path for the diastereomerization. The trans (C-H)center dot center dot center dot Re interaction path is computed to be more favorable by 2.3 kcal mol(-1) than the oxidative addition path. While direct experimental evidence was not able to discount the migration of the metal through the formation of a eta(2)-arene complex (conducted tour mechanism), computational results at the B3LYP level show that it is energetically more expensive. Surprisingly, a similar analysis carried out at the M06 level computes a lower energy path for the conducted tour mechanism and is not consistent with the experimental isotope effects observed. Metal-(C-H) interactions and oxidative additions of the metal into C-H bonds are closely separated in energy and might contribute to unusual fluxional processes such as this diastereomerization.

Cu(In,Al)Se-2 thin films by one-step electrodeposition for photovoltaics

Chalcopyrite Cu(In,Al)Se-2 (CIAS) thin films are grown on stainless steel substrate through one-step electrodeposition at room temperature. Indium is partially replaced with aluminum to increase the band gap of CuInSe2 without creating significant change in the original structure. The deposition potential is optimized at -0.8 V (vs. SCE) and annealing of the films is performed in vacuum to remove binary phases present in the as-deposited films. In/Al ratio is varied from 1/9 to 8/2, to find the suitability for solar cell fabrication. For In/Al ratio of less than 8/2, CuAlSe2 phase is formed in the film in addition to the CIAS phase. Depth profile X-ray photoelectron spectroscopy analysis of the CIAS sample prepared with In/Al ratio of 8/2 in the precursor solution confirmed the existence of single phase CIAS throughout the film. This film showed p-type conductivity while the rest of the samples with In/Al ratio less than 8/2 showed n-type conductivity. The band gap of the film varied from 1.06 to 1.45 eV, with variation in deposition potential. Structural, optical, morphological, compositional and electrical characterizations are carried out to establish the suitability of this film for solar cell fabrication. (C) 2013 Elsevier B.V. All rights reserved.

Quantum Phase Diagram of One-Dimensional Spin and Hubbard Models with Transitions to Bond Order Wave Phases

Similar quantum phase diagrams and transitions are found for three classes of one-dimensional models with equally spaced sites, singlet ground states (GS), inversion symmetry at sites and a bond order wave (BOW) phase in some sectors. The models are frustrated spin-1/2 chains with variable range exchange, half-filled Hubbard models with spin-independent interactions and modified Hubbard models with site energies for describing organic charge transfer salts. In some range of parameters, the models have a first order quantum transition at which the GS expectation value of the sublattice spin < S-A(2)> of odd or even-numbered sites is discontinuous. There is an intermediate BOW phase for other model parameters that lead to two continuous quantum transitions with continuous < S-A(2)>. Exact diagonalization of finite systems and symmetry arguments provide a unified picture of familiar 1D models that have appeared separately in widely different contexts.

Quantum Phase Diagram of One-Dimensional Spin and Hubbard Models with Transitions to Bond Order Wave Phases

Similar quantum phase diagrams and transitions are found for three classes of one-dimensional models with equally spaced sites, singlet ground states (GS), inversion symmetry at sites and a bond order wave (BOW) phase in some sectors. The models are frustrated spin-1/2 chains with variable range exchange, half-filled Hubbard models with spin-independent interactions and modified Hubbard models with site energies for describing organic charge transfer salts. In some range of parameters, the models have a first order quantum transition at which the GS expectation value of the sublattice spin < S-A(2)> of odd or even-numbered sites is discontinuous. There is an intermediate BOW phase for other model parameters that lead to two continuous quantum transitions with continuous < S-A(2)>. Exact diagonalization of finite systems and symmetry arguments provide a unified picture of familiar 1D models that have appeared separately in widely different contexts.

RES-TOCSY: a simple approach to resolve overlapped H-1 NMR spectra of enantiomers

Chiral auxiliaries are used for the NMR spectroscopic study of enantiomers. Often the presence of impurities, overlap of peaks, line broadening and the multiplicity pattern restrict the chiral analysis in the 1D H-1 NMR spectrum. The present study introduces a simple 2D H-1 NMR experiment to unravel the overlapped spectrum. The experiment separates the spectra of enantiomers, thereby allowing the unambiguous assignment of all the coupled peaks and the measurement of enantiomeric excess (ee) from a single experiment even in combinatorial mixtures.

Novel 2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one oxime esters: synthesis and a new insight into their antioxidant and antimicrobial potential

A simple and efficient protocol for the synthesis of novel 2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one oxime esters 4(a-q) is described. Initially, p-anisaldehyde 1 was condensed (Mannich reaction) with acetone and ammonium acetate trihydrate afforded 2,6-bis(4-methoxyphenyl)piperidin-4-one 2. Then, methylation followed by oximation with hydroxylamine hydrochloride (NH(2)OHa (TM) HCl) furnished a key scaffold 4. Further, to explore the enhanced biological properties of the piperidin-4-one core i.e. the key scaffold 4 was conjugated with substituted benzoyl chlorides in the presence of anhydrous K2CO3 as base to obtain novel 2,6-bis(4-methoxyphenyl)-1-methylpiperidin-4-one oxime esters 4(a-q) in excellent yields. The newly synthesized compounds were characterized by elemental analysis, IR, H-1 NMR, C-13 NMR and mass spectroscopic techniques, and screened for their in vitro antioxidant and antimicrobial activities. Most of the compounds exerted positive efficacy towards the biological assays performed. Among the synthesized analogues, compounds 4l and 4m exhibited promising antioxidant activity and on the other hand compounds 4b and 4d manifested persuasive antibacterial activity, whereas compound 4b displayed stupendous antifungal activity against A. flavus strain.

Spectral response of a droplet in pulsating external flow field

A droplet introduced in an external convective flow field exhibits significant multimodal shape oscillations depending upon the intensity of the aerodynamic forcing. In this paper, a theoretical model describing the temporal evolution of normal modes of the droplet shape is developed. The fluid is assumed to be weakly viscous and Newtonian. The convective flow velocity, which is assumed to be incompressible and inviscid, is incorporated in the model through the normal stress condition at the droplet surface and the equation of motion governing the dynamics of each mode is derived. The coupling between the external flow and the droplet is approximated to be a one-way process, i.e., the external flow perturbations effect the droplet shape oscillations and the droplet oscillation itself does not influence the external flow characteristics. The shape oscillations of the droplet with different fluid properties under different unsteady flow fields were simulated. For a pulsatile external flow, the frequency spectra of the normal modes of the droplet revealed a dominant response at the resonant frequency, in addition to the driving frequency and the corresponding harmonics. At driving frequencies sufficiently different from the resonant frequency of the prolate-oblate oscillation mode of the droplet, the oscillations are stable. But at resonance the oscillation amplitude grows in time leading to breakup depending upon the fluid viscosity. A line vortex advecting past the droplet, simulated as an isotropic jump in the far field velocity, leads to the resonant excitation of the droplet shape modes if and only if the time taken by the vortex to cross the droplet is less than the resonant period of the P-2 mode of the droplet. A train of two vortices interacting with the droplet is also analysed. It shows clearly that the time instant of introduction of the second vortex with respect to the droplet shape oscillation cycle is crucial in determining the amplitude of oscillation. (C) 2014 AIP Publishing LLC.

Three-Dimensional Study of Natural Convection in a Horizontal Channel With Discrete Heaters on One of Its Vertical Walls

Three-dimensional natural convection in a horizontal channel with an array of discrete flush-mounted heaters on one of its vertical walls is numerically studied. Effects of thermal conductivities of substrate and heaters and convection on outer sides of the channel walls on heat transfer are examined. The substrate affects heat transfer in a wider range of thermal conductivities than do the heaters. At lower heater thermal conductivities a higher heat portion is transferred by direct convection from the heaters to the adjacent coolant. However, higher substrate conductivity is associated with higher heat portion transferred through the substrate. The innermost heater column is found to become the hottest heater column due to the lower coolant accessibility. The heat transfer in the channel is strongly influenced by convection on the outer sides of the channel walls. Correlations are presented for dimensionless temperature maximum and average Nusselt number.

Supersolid in a one-dimensional model of hard-core bosons

We study a system of hard-core boson on a one-dimensional lattice with frustrated next-nearest-neighbor hopping and nearest-neighbor interaction. At half filling, for equal magnitude of nearest- and next-nearest-neighbor hopping, the ground state of this system exhibits a first-order phase transition from a bond-ordered solid to a charge-density-wave solid as a function of the nearest- neighbor interaction. Moving away from half filling we investigate the system at incommensurate densities, where we find a supersolid phase which has concurrent off-diagonal long-range order and density-wave order which is unusual in a system of hard-core bosons in one dimension. Using the finite-size density-matrix renormalization group method, we obtain the complete phase diagram for this model.

Analytical Closed-Form Expressions for Harmonic Distortion Corresponding to Novel Switching Sequences for Neutral-Point-Clamped Inverters

Analytical closed-form expressions for harmonic distortion factors corresponding to various pulsewidth modulation (PWM) techniques for a two-level inverter have been reported in the literature. This paper derives such analytical closed-form expressions, pertaining to centered space-vector PWM (CSVPWM) and eight different advanced bus-clamping PWM (ABCPWM) schemes, for a three-level neutral-point-clamped (NPC) inverter. These ABCPWM schemes switch each phase at twice the nominal switching frequency in certain intervals of the line cycle while clamping each phase to one of the dc terminals over certain other intervals. The harmonic spectra of the output voltages, corresponding to the eight ABCPWM schemes, are studied and compared experimentally with that of CSVPWM over the entire modulation range. The measured values of weighted total harmonic distortion (WTHD) of the line voltage V-WTHD are used to validate the analytical closed-form expressions derived. The analytical expressions, pertaining to two of the ABCPWM methods, are also validated by measuring the total harmonic distortion (THD) in the line current I-THD on a 2.2-kW constant volts-per-hertz induction motor drive.