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.

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.

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.

Designing one dimensional Co-Ni/Co3O4-NiO core/shell nano-heterostructure electrodes for high-performance pseudocapacitor

A high-performance supercapacitor electrode based on unique 1D Co-Ni/Co3O4-NiO core/shell nano-heterostructures is designed and fabricated. The nano-heterostructures exhibit high specific capacitance (2013 F g(-1) at 2.5 A g(-1)), high energy and power density (23Wh kg(-1) and 5.5kW kg(-1), at the discharge current density of 20.8 A g(-1)), good capacitance retention and long cyclicality. The remarkable electrochemical property of the large surface area nano-heterostructures is demonstrated based on the effective nano-architectural design of the electrode with the coexistence of the two highly redox active materials at the surface supported by highly conducting metal alloy channel at the core for faster charge transport. (C) 2014 AIP Publishing LLC.

IS A DEEP ONE-CELL MERIDIONAL CIRCULATION ESSENTIAL FOR THE FLUX TRANSPORT SOLAR DYNAMO?

The solar activity cycle is successfully modeled by the flux transport dynamo, in which the meridional circulation of the Sun plays an important role. Most of the kinematic dynamo simulations assume a one-cell structure of the meridional circulation within the convection zone, with the equatorward return flow at its bottom. In view of the recent claims that the return flow occurs at a much shallower depth, we explore whether a meridional circulation with such a shallow return flow can still retain the attractive features of the flux transport dynamo (such as a proper butterfly diagram, the proper phase relation between the toroidal and poloidal fields). We consider additional cells of the meridional circulation below the shallow return flow-both the case of multiple cells radially stacked above one another and the case of more complicated cell patterns. As long as there is an equatorward flow in low latitudes at the bottom of the convection zone, we find that the solar behavior is approximately reproduced. However, if there is either no flow or a poleward flow at the bottom of the convection zone, then we cannot reproduce solar behavior. On making the turbulent diffusivity low, we still find periodic behavior, although the period of the cycle becomes unrealistically large. In addition, with a low diffusivity, we do not get the observed correlation between the polar field at the sunspot minimum and the strength of the next cycle, which is reproduced when diffusivity is high. On introducing radially downward pumping, we get a more reasonable period and more solar-like behavior even with low diffusivity.

Laterally structured ripple and square phases with one and two dimensional thickness modulations in a model bilayer system

Molecular dynamics simulations of bilayers in a surfactant/co-surfactant/water system with explicit solvent molecules show formation of topologically distinct gel phases depending upon the bilayer composition. At low temperatures, the bilayers transform from the tilted gel phase, L beta', to the one dimensional (1D) rippled, P beta' phase as the surfactant concentration is increased. More interestingly, we observe a two dimensional (2D) square phase at higher surfactant concentration which, upon heating, transforms to the gel L beta' phase. The thickness modulations in the 1D rippled and square phases are asymmetric in two surfactant leaflets and the bilayer thickness varies by a factor of similar to 2 between maximum and minimum. The 1D ripple consists of a thinner interdigitated region of smaller extent alternating with a thicker non-interdigitated region. The 2D ripple phase is made up of two superimposed square lattices of maximum and minimum thicknesses with molecules of high tilt forming a square lattice translated from the lattice formed with the thickness minima. Using Voronoi diagrams we analyze the intricate interplay between the area-per-head-group, height modulations and chain tilt for the different ripple symmetries. Our simulations indicate that composition plays an important role in controlling the formation of low temperature gel phase symmetries and rippling accommodates the increased area-per-head-group of the surfactant molecules.

Characterization of Interactions Involving Bromine in 2,2-Dibromo2,3-dihydroinden-1-one via Experimental Charge Density Analysis

Experimental and theoretical charge density analyses on 2,2-dibromo-2,3-dihydroinden-1-one have been carried out to quantify the topological features of a short CBr....O halogen bond with nearly linear geometry (2.922 angstrom, angle CBr....O = 172.7 degrees) and to assess the strength of the interactions using the topological features of the electron density. The electrostatic potential map indicates the presence of the s-hole on bromine, while the interaction energy is comparable to that of a moderate OH....O hydrogen bond. In addition, the energetic contribution of CH.....Br interaction is demonstrated to be on par with that of the CBr....O halogen bond in stabilizing the crystal structure.

One-pot synthesis of functionalized beta-amino sulfides/beta-amino selenides via ring opening of cyclic sulfamidates

A number of functionalized beta-amino and gamma-amino sulfides and selenides have been synthesized involving a one-pot process of ring opening of cyclic sulfamidates with `in situ' generated thiolate and selenoate species from diaryl disulfides and diphenyl diselenide using rongalite. A mild and efficient method has been developed for the synthesis of cysteines from serine.

Reconstruction of Two-Dimensional Spectra from One-Dimensional Projections-Examples from Solid State NMR

The use of Projection Reconstruction (PR) to obtain two-dimensional (2D) spectra from one-dimensional (1D) data in the solid state is illustrated. The method exploits multiple 1D spectra obtained using magic angle spinning and off-magic angle spinning. The spectra recorded under the influence of scaled heteronuclear scalar and dipolar couplings in the presence of homonuclear dipolar decoupling sequences have been used to reconstruct J/D Resolved 2D-NMR spectra. The use of just two 1D spectra is observed sufficient to reconstruct a J-resolved 2D-spectrum while a Separated Local Field (SLF) 2D-NMR spectrum could be obtained from three 1D spectra. The experimental techniques for recording the 10 spectra and procedure of reconstruction are discussed and the reconstructed results are compared with 20 experiments recorded in traditional methods. The application of the technique has been made to a solid polycrystalline sample and to a uniaxially oriented liquid crystal. Implementation of PR-NMR in solid state provides high-resolution spectra as well as leads to significant reduction in experimental time. The experiments are relatively simple and are devoid of several technical complications involved in performing the 2D experiments.

One-Carbon Metabolic Pathway Rewiring in Escherichia coli Reveals an Evolutionary Advantage of 10-Formyltetrahydrofolate Synthetase (Fhs) in Survival under Hypoxia

In cells, N-10-formyltetrahydrofolate (N-10-fTHF) is required for formylation of eubacterial/organellar initiator tRNA and purine nucleotide biosynthesis. Biosynthesis of N-10-fTHF is catalyzed by 5,10-methylene-tetrahydrofolate dehydrogenase/cyclohydrolase (FolD) and/or 10-formyltetrahydrofolate synthetase (Fhs). All eubacteria possess FolD, but some possess both FolD and Fhs. However, the reasons for possessing Fhs in addition to FolD have remained unclear. We used Escherichia coli, which naturally lacks fhs, as our model. We show that in E. coli, the essential function of folD could be replaced by Clostridium perfringens fhs when it was provided on a medium-copy-number plasmid or integrated as a single-copy gene in the chromosome. The fhs-supported folD deletion (Delta folD) strains grow well in a complex medium. However, these strains require purines and glycine as supplements for growth in M9 minimal medium. The in vivo levels of N-10-fTHF in the Delta folD strain (supported by plasmid-borne fhs) were limiting despite the high capacity of the available Fhs to synthesize N-10-fTHF in vitro. Auxotrophy for purines could be alleviated by supplementing formate to the medium, and that for glycine was alleviated by engineering THF import into the cells. The Delta folD strain (harboring fhs on the chromosome) showed a high NADP(+)-to-NADPH ratio and hypersensitivity to trimethoprim. The presence of fhs in E. coli was disadvantageous for its aerobic growth. However, under hypoxia, E. coli strains harboring fhs outcompeted those lacking it. The computational analysis revealed a predominant natural occurrence of fhs in anaerobic and facultative anaerobic bacteria.

Belief propagation for minimum weight many-to-one matchings in the random complete graph

In a complete bipartite graph with vertex sets of cardinalities n and n', assign random weights from exponential distribution with mean 1, independently to each edge. We show that, as n -> infinity, with n' = n/alpha] for any fixed alpha > 1, the minimum weight of many-to-one matchings converges to a constant (depending on alpha). Many-to-one matching arises as an optimization step in an algorithm for genome sequencing and as a measure of distance between finite sets. We prove that a belief propagation (BP) algorithm converges asymptotically to the optimal solution. We use the objective method of Aldous to prove our results. We build on previous works on minimum weight matching and minimum weight edge cover problems to extend the objective method and to further the applicability of belief propagation to random combinatorial optimization problems.

Quick, Decentralized, Energy-Efficient One-Shot Max Function Computation Using Timer-Based Selection

In several wireless sensor networks, it is of interest to determine the maximum of the sensor readings and identify the sensor responsible for it. We propose a novel, decentralized, scalable, energy-efficient, timer-based, one-shot max function computation (TMC) algorithm. In it, the sensor nodes do not transmit their readings in a centrally pre-defined sequence. Instead, the nodes are grouped into clusters, and computation occurs over two contention stages. First, the nodes in each cluster contend with each other using the timer scheme to transmit their reading to their cluster-heads. Thereafter, the cluster-heads use the timer scheme to transmit the highest sensor reading in their cluster to the fusion node. One new challenge is that the use of the timer scheme leads to collisions, which can make the algorithm fail. We optimize the algorithm to minimize the average time required to determine the maximum subject to a constraint on the probability that it fails to find the maximum. TMC significantly lowers average function computation time, average number of transmissions, and average energy consumption compared to approaches proposed in the literature.