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.

Two new atom centered fragment descriptors and scoring function enhance classification of antibacterial activity

Classification of pharmacologic activity of a chemical compound is an essential step in any drug discovery process. We develop two new atom-centered fragment descriptors (vertex indices) - one based solely on topological considerations without discriminating atomor bond types, and another based on topological and electronic features. We also assess their usefulness by devising a method to rank and classify molecules with regard to their antibacterial activity. Classification performances of our method are found to be superior compared to two previous studies on large heterogeneous data sets for hit finding and hit-to-lead studies even though we use much fewer parameters. It is found that for hit finding studies topological features (simple graph) alone provide significant discriminating power, and for hit-to-lead process small but consistent improvement can be made by additionally including electronic features (colored graph). Our approach is simple, interpretable, and suitable for design of molecules as we do not use any physicochemical properties. The singular use of vertex index as descriptor, novel range based feature extraction, and rigorous statistical validation are the key elements of this study.

Boundary perturbations and the Helmholtz equation in three dimensions

We propose an analytic perturbative scheme in the spirit of Lord Rayleigh's work for determining the eigenvalues of the Helmholtz equation in three dimensions inside an arbitrary boundary where the eigenfunction satisfies either the Dirichlet boundary condition or the Neumann boundary condition. Although numerous works are available in the literature for arbitrary boundaries in two dimensions, to the best of our knowledge the formulation in three dimensions is proposed for the first time. In this novel prescription, we have expanded the arbitrary boundary in terms of spherical harmonics about an equivalent sphere and obtained perturbative closed-form solutions at each order for the problem in terms of corrections to the equivalent spherical boundary for both the boundary conditions. This formulation is in parallel with the standard time-independent Rayleigh-Schrodinger perturbation theory. The efficacy of the method is tested by comparing the perturbative values against the numerically calculated eigenvalues for spheroidal, superegg and superquadric shaped boundaries. It is shown that this perturbation works quite well even for wide departure from spherical shape and for higher excited states too. We believe this formulation would find applications in the field of quantum dots and acoustical cavities.

Codes With Local Regeneration and Erasure Correction

Regenerating codes and codes with locality are two coding schemes that have recently been proposed, which in addition to ensuring data collection and reliability, also enable efficient node repair. In a situation where one is attempting to repair a failed node, regenerating codes seek to minimize the amount of data downloaded for node repair, while codes with locality attempt to minimize the number of helper nodes accessed. This paper presents results in two directions. In one, this paper extends the notion of codes with locality so as to permit local recovery of an erased code symbol even in the presence of multiple erasures, by employing local codes having minimum distance >2. An upper bound on the minimum distance of such codes is presented and codes that are optimal with respect to this bound are constructed. The second direction seeks to build codes that combine the advantages of both codes with locality as well as regenerating codes. These codes, termed here as codes with local regeneration, are codes with locality over a vector alphabet, in which the local codes themselves are regenerating codes. We derive an upper bound on the minimum distance of vector-alphabet codes with locality for the case when their constituent local codes have a certain uniform rank accumulation property. This property is possessed by both minimum storage regeneration (MSR) and minimum bandwidth regeneration (MBR) codes. We provide several constructions of codes with local regeneration which achieve this bound, where the local codes are either MSR or MBR codes. Also included in this paper, is an upper bound on the minimum distance of a general vector code with locality as well as the performance comparison of various code constructions of fixed block length and minimum distance.

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.

Suppression of instabilities in burning droplets using preferential acoustic perturbations

Self-induced internal boiling in burning functional droplets has been observed to induce severe bulk shape oscillations in droplets with characteristic bubble ejection events that corrugate the droplet surface. Such bubble-droplet interactions are characterized by a distinct regime of a single bubble growing inside the droplet where evaporative Darrieus-Landau instability occurs at the bubble-droplet interface. In this regime the bubble-droplet system behaves as a self-excited coupled oscillator. In this study, we report the external flame-acoustic interaction with bubbles inside the droplet resulting in controlled droplet deformation. In particular, by exciting the droplet flame in a critical, responsive frequency range (80 Hz <= f(p) <= 120 Hz) the droplet deformation cycle could be altered through suppression of these self-excited instabilities and intensity/frequency of bubble ejection events. This selective acoustic tuning also enabled the control of bubble dynamics, bulk droplet-shape distortion and the final precipitate morphology even in burning nanoparticle laden droplets. (C) 2014 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

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.