Scaling analysis: Equivalence of convective and radiative heating of levitated droplet

This letter develops theoretical relationships for equilibrium timescale and temperature scale of a vaporizing droplet in a convective and a radiative environment. The transient temperature normalized by the respective scales exhibits a unified profile for both modes of heating. The analysis allows for the prediction of the required laser flux to show its equivalence in a corresponding heated gas stream. The theoretical equivalence shows good agreement with experiments across a range of droplet sizes. Simple experiments can be conducted in a levitator to extrapolate information in realistic convective environments like combustion and spray drying. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4720092]

Prediction of inter-laminar stresses in composite honeycomb sandwich panels under mechanical loading using Variational Asymptotic Method

This work focuses on the formulation of an asymptotically correct theory for symmetric composite honeycomb sandwich plate structures. In these panels, transverse stresses tremendously influence design. The conventional 2-D finite elements cannot predict the thickness-wise distributions of transverse shear or normal stresses and 3-D displacements. Unfortunately, the use of the more accurate three-dimensional finite elements is computationally prohibitive. The development of the present theory is based on the Variational Asymptotic Method (VAM). Its unique features are the identification and utilization of additional small parameters associated with the anisotropy and non-homogeneity of composite sandwich plate structures. These parameters are ratios of smallness of the thickness of both facial layers to that of the core and smallness of 3-D stiffness coefficients of the core to that of the face sheets. Finally, anisotropy in the core and face sheets is addressed by the small parameters within the 3-D stiffness matrices. Numerical results are illustrated for several sample problems. The 3-D responses recovered using VAM-based model are obtained in a much more computationally efficient manner than, and are in agreement with, those of available 3-D elasticity solutions and 3-D FE solutions of MSC NASTRAN. (c) 2012 Elsevier Ltd. All rights reserved.

Northeast monsoon over India: variability and prediction

South peninsular India experiences a large portion of the annual rainfall during the northeast monsoon season (October to December). In this study, the facets of diurnal, intra-seasonal and inter-annual variability of the northeast monsoon rainfall (the NEMR) over India have been examined. The analysis of satellite derived hourly rainfall reveals that there are distinct features of diurnal variation over the land and oceans during the season. Over the land, rainfall peaks during the late afternoon/evening, while over the oceans an early morning peak is observed. The harmonic analysis of hourly data reveals that the amplitude and variance are the largest over south peninsular India. The NEMR also exhibits significant intra-seasonal variability on a 20-40 day time scale. Analysis also shows significant northward propagation of the maximum cloud zone from south of equator to the south peninsula during the season. The NEMR exhibits large inter-annual variability with the co-efficient of variation (CV) of 25%. The positive phases of ENSO and the Indian Ocean Dipole (IOD) are conducive for normal to above normal rainfall activity during the northeast monsoon. There are multi-decadal variations in the statistical relationship between ENSO and the NEMR. During the period 2001-2010 the statistical relationship between ENSO and the NEMR has significantly weakened. The analysis of seasonal rainfall hindcasts for the period 1960-2005 produced by the state-of-the-art coupled climate models, ENSEMBLES, reveals that the coupled models have very poor skill in predicting the inter-annual variability of the NEMR. This is mainly due to the inability of the ENSEMBLES models to simulate the positive relationship between ENSO and the NEMR correctly. Copyright (C) 2012 Royal Meteorological Society

Theoretical and in vitro studies of a C-terminal peptide from PGKC of Leishmania mexicana mexicana

Trypanosomatids cause deadly diseases in humans. Of the various biochemical pathways in trypanosomatids, glycolysis, has received special attention because of being sequestered in peroxisome like organelles critical for the survival of the parasites. This study focuses on phosphoglycerate kinase (PGK) from Leishmania spp. which, exists in two isoforms, the cytoplasmic PGKB and glycosomal PGKC differing in their biochemical properties. Computational analysis predicted the likelihood of a transmembrane helix only in the glycosomal isoform PGKC, of approximate length 20 residues in the 62-residue extension, ending at, arginine residues R471 and R472. From experimental studies using circular dichroism and NMR with deuterated sodium dodecyl sulfate, we find that the transmembrane helix spans residues 448 +/- 2 to 476 in Leishmania mexicana PGKC. The significance of this observation is discussed in the context of glycosomal transport and substrate tunneling. (C) 2012 Elsevier B.V. All rights reserved.

Theoretical estimation of electromigration in metallic carbon nanotubes considering self-heating effect

In this paper, we estimate the solution of the electromigration diffusion equation (EMDE) in isotopically pure and impure metallic single-walled carbon nanotubes (CNTs) (SWCNTs) by considering self-heating. The EMDE for SWCNT has been solved not only by invoking the dependence of the electromigration flux on the usual applied static electric field across its two ends but also by considering a temperature-dependent thermal conductivity (κ) which results in a variable temperature distribution (T) along its length due to self-heating. By changing its length and isotopic impurity, we demonstrate that there occurs a significant deviation in the SWCNT electromigration performance. However, if κ is assumed to be temperature independent, the solution may lead to serious errors in performance estimation. We further exhibit a tradeoff between length and impurity effect on the performance toward electromigration. It is suggested that, to reduce the vacancy concentration in longer interconnects of few micrometers, one should opt for an isotopically impure SWCNT at the cost of lower κ, whereas for comparatively short interconnects, pure SWCNT should be used. This tradeoff presented here can be treated as a way for obtaining a fairly well estimation of the vacancy concentration and mean time to failure in the bundles of CNT-based interconnects. © 2012 IEEE.

A Rare Phenoxido/Acetato/Azido Bridged Trinuclear and an Unprecedented Phenoxido/Azido Bridged One-Dimensional Polynuclear Nickel(II) Complexes: Synthesis, Crystal Structure, and Magnetic Properties with Theoretical Investigations on the Exchange Mechanism

The reaction of a tridentate Schiff base ligand HL (2-(3-dimethylaminopropylimino)-methyl]-phenol) with Ni(II) acetate or perchlorate salts in the presence of azide as coligand has led to two new Ni(II) complexes of formulas Ni3L2(OAc)(2)(mu(1,1)-N-3)(2)(H2O)(2)]center dot 2H(2)O (1) and Ni2L2(mu(1,1)-N-3) (mu(1,3)-N-3)](n)(2). Single crystal X-ray structures show that complex 1 is a linear trinuclear Ni(II) compound containing a mu(2)-phenwddo, an end-on (EO) azido and a syn-syn acetato bridge between the terminal and the central Ni(II) ions. Complex 2 can be viewed as a one-dimensional (1D) chain in which the triply bridged (di-mu(2)-phenoxido and EO azido) dimeric Ni-2 units are linked to each other in a zigzag pattern by a single end-to-end (EE) azido bridge. Variable-temperature magnetic susceptibility studies indicate the presence of moderate ferromagnetic exchange coupling in complex 1 with J value of 16.51(6) cm(-1). The magnetic behavior of 2 can be fitted in an alternating ferro- and antiferromagnetic model J(FM) = +34.2(2.8) cm(-1) and J(AF) = -21.6(1.1) cm(-1)] corresponding to the triple bridged dinuclear core and EE azido bridge respectively. Density functional theory (DFT) calculations were performed to corroborate the magnetic results of 1 and 2. The contributions of the different bridges toward magnetic interactions in both compounds have also been calculated.

Topological electron density analysis and electrostatic properties of aspirin: an experimental and theoretical study

The topological and the electrostatic properties of the aspirin drug molecule were determined from high-resolution X-ray diffraction data at 90 K, and the corresponding results are compared with the theoretical calculations. The electron density at the bond critical point of all chemical bonds induding the intermolecular interactions of aspirin has been quantitatively described using Bader's quantum theory of ``Atoms in Molecules''. The electrostatic potential of the molecule emphasizes the preferable binding sites of the drug and the interaction features of the molecule, which are crucial for drug-receptor recognition. The topological analysis of hydrogen bonds reveals the strength of intermolecular interactions.

Reactions of Titanocene Bis(trimethylsilyl)acetylene Complexes with Carbodiimides: An Experimental and Theoretical Study of Complexation versus C-N Bond Activation

The reaction of the low valent metallocene(II) sources Cp'Ti-2(eta(2)-Me3SiC2SiMe3) (Cp' = eta(5)-cyclopentadienyl, 1a or eta(5)-pentamethylcyclopentadienyl, 1b) with different carbodiimide substrates RN=C=NR' 2-R-R' (R = t-Bu; R' = Et; R = R' = i-Pr; t-Bu; SiMe3; 2,4,6-Me-C6H2 and 2,6-i-Pr-C6H3) was investigated to explore the frontiers of ring strained, unusual four-membered heterometallacycles 5-R. The product complexes show dismantlement, isomerization, or C-C coupling of the applied carbodiimide substrates, respectively, to form unusual mono-, di-, and tetranuclear titanium(III) complexes. A detailed theoretical study revealed that the formation of the unusual complexes can be attributed to the biradicaloid nature of the unusual four-membered heterometallacycles 5-R, which presents an intriguing situation of M-C bonding. The combined experimental and theoretical study highlights the delicate interplay of electronic and steric effects in the stabilization of strained four-membered heterometallacycles, accounting for the isolation of the obtained complexes.

Experimental and theoretical investigation of thermoacoustic prime mover

The thermoacoustic prime mover is part of an interesting class of prime movers that can be used to generate clean energy and to drive cryogenic refrigeration systems. A thermoacoustic prime mover has been built based on the linear thermoacoustic model, which consumes thermal energy and produces acoustic energy. The objective of this article is to design a thermoacoustic prime mover that can be used as a drive for a thermoacoustic refrigerator. It is found that stack plate length and its distance from the closed end have a significant effect on the thermal efficiency of the prime mover. For different stack center positions, there is an optimum length of stack plate that has a significant effect on the performance of the thermoacoustic prime mover in terms of temperature gradient, frequency, and pressure amplitude. In this study, the experiments have been done on the thermoacoustic prime mover by varying stack position and its length with constant blockage ratio and resonator length. The results obtained from the experiments have been compared to the theoretical results acquired from DeltaEc Software.

Monsoon circulation interaction with Western Ghats orography under changing climate - Projection by a 20-km mesh AGCM

In this study, the authors have investigated the likely future changes in the summer monsoon over the Western Ghats (WG) orographic region of India in response to global warming, using time-slice simulations of an ultra high-resolution global climate model and climate datasets of recent past. The model with approximately 20-km mesh horizontal resolution resolves orographic features on finer spatial scales leading to a quasi-realistic simulation of the spatial distribution of the present-day summer monsoon rainfall over India and trends in monsoon rainfall over the west coast of India. As a result, a higher degree of confidence appears to emerge in many aspects of the 20-km model simulation, and therefore, we can have better confidence in the validity of the model prediction of future changes in the climate over WG mountains. Our analysis suggests that the summer mean rainfall and the vertical velocities over the orographic regions of Western Ghats have significantly weakened during the recent past and the model simulates these features realistically in the present-day climate simulation. Under future climate scenario, by the end of the twenty-first century, the model projects reduced orographic precipitation over the narrow Western Ghats south of 16A degrees N that is found to be associated with drastic reduction in the southwesterly winds and moisture transport into the region, weakening of the summer mean meridional circulation and diminished vertical velocities. We show that this is due to larger upper tropospheric warming relative to the surface and lower levels, which decreases the lapse rate causing an increase in vertical moist static stability (which in turn inhibits vertical ascent) in response to global warming. Increased stability that weakens vertical velocities leads to reduction in large-scale precipitation which is found to be the major contributor to summer mean rainfall over WG orographic region. This is further corroborated by a significant decrease in the frequency of moderate-to-heavy rainfall days over WG which is a typical manifestation of the decrease in large-scale precipitation over this region. Thus, the drastic reduction of vertical ascent and weakening of circulation due to `upper tropospheric warming effect' predominates over the `moisture build-up effect' in reducing the rainfall over this narrow orographic region. This analysis illustrates that monsoon rainfall over mountainous regions is strongly controlled by processes and parameterized physics which need to be resolved with adequately high resolution for accurate assessment of local and regional-scale climate change.

Mechanistic Aspects for the Formation of Copper Dimer Bridged by Phosphonic Acid and Extending Its Dimensionality by Organic and Inorganic Linkers: Synthesis, Structural Characterization, Magnetic Properties, and Theoretical Studies

Six new copper metal complexes with formulas Cu(H2O)(2,2'-bpy) (H2L)](2) center dot H4L center dot 4 H2O (1), {Cu(H2O)(2,2'-bpy)-(H3L)}(2)(H2L)]center dot 2H(2)O (2), Cu(H2O)(1,10-phen)(H2L)](2)center dot 6H(2)O (3), Cu(2,2'-bpy)(H2L)](n)center dot nH(2)O (4), Cu(1,10-phen)(H2L)](n)center dot 3nH(2)O (5), and {Cu(2,2'-bpy)(MoO3)}(2)(L)](n)center dot 2nH(2)O (6) have been synthesized starting from p-xylylenediphosphonic acid (H4L) and 2,2'-bipyridine (2,2'-bpy) or 1,10-phenanthroline (1,10-phen) as secondary linkers and characterized by single crystal X-ray diffraction analysis, IR spectroscopy, and thermogravimetric (TG) analysis. All the complexes were synthesized by hydrothermal methods. A dinuclear motif (Cu-dimer) bridged by phosphonic acid represents a new class of simple building unit (SBU) in the construction of coordination architectures in metal phosphonate chemistry. The initial pH of the reaction mixture induced by the secondary linker plays an important role in the formation of the molecular phosphonates 1, 2, and 3. Temperature dependent hydrothermal synthesis of the compounds 1, 2, and 3 reveals the mechanism of the self assembly of the compounds based on the solubility of the phosphonic acid H4L. Two-dimensional coordination polymers 4, 5, and 6, which are formed by increasing the pH of the reaction mixture, comprise Cu-dimers as nodes, organic (H2L) and inorganic (Mo4O12) ligands as linkers. The void space-areas, created by the (4,4) connected nets in compounds 4 and 5, are occupied by lattice water molecules. Thus compounds 4 and 5 have the potential to accommodate guest species/molecules. Variable temperature magnetic studies of the compounds 3, 4, 5, and 6 reveal the antiferromagnetic interactions between the two Cu(II) ions in the eight membered ring, observed in their crystal structures. A density functional theory (DFT) calculation correlates the conformation of the Cu-dimer ring with the magnitude of the exchange parameter based on the torsion angle of the conformation.

Theoretical-experimental study of shock wave-assisted metal forming process using a diaphragmless shock tube

The use of high-velocity sheet-forming techniques where the strain rates are in excess of 10(2)/s can help us solve many problems that are difficult to overcome with traditional metal-forming techniques. In this investigation, thin metallic plates/foils were subjected to shock wave loading in the newly developed diaphragmless shock tube. The conventional shock tube used in the aerodynamic applications uses a metal diaphragm for generating shock waves. This method of operation has its own disadvantages including the problems associated with repeatable and reliable generation of shock waves. Moreover, in industrial scenario, changing metal diaphragms after every shot is not desirable. Hence, a diaphragmless shock tube is calibrated and used in this study. Shock Mach numbers up to 3 can be generated with a high degree of repeatability (+/- 4 per cent) for the pressure jumps across the primary shock wave. The shock Mach number scatter is within +/- 1.5 per cent. Copper, brass, and aluminium plates of diameter 60 mm and thickness varying from 0.1 to 1 mm are used. The plate peak over-pressures ranging from 1 to 10 bar are used. The midpoint deflection, circumferential, radial, and thickness strains are measured and using these, the Von Mises strain is also calculated. The experimental results are compared with the numerical values obtained using finite element analysis. The experimental results match well with the numerical values. The plastic hinge effect was also observed in the finite element simulations. Analysis of the failed specimens shows that aluminium plates had mode I failure, whereas copper plates had mode II failure.

Rationalization and prediction of drug resistant mutations in targets for clinical anti-tubercular drugs

Resistance to therapy limits the effectiveness of drug treatment in many diseases. Drug resistance can be considered as a successful outcome of the bacterial struggle to survive in the hostile environment of a drug-exposed cell. An important mechanism by which bacteria acquire drug resistance is through mutations in the drug target. Drug resistant strains (multi-drug resistant and extensively drug resistant) of Mycobacterium tuberculosis are being identified at alarming rates, increasing the global burden of tuberculosis. An understanding of the nature of mutations in different drug targets and how they achieve resistance is therefore important. An objective of this study is to first decipher sequence as well as structural bases for the observed resistance in known drug resistant mutants and then to predict positions in each target that are more prone to acquiring drug resistant mutations. A curated database containing hundreds of mutations in the 38 drug targets of nine major clinical drugs, associated with resistance is studied here. Mutations have been classified into those that occur in the binding site itself, those that occur in residues interacting with the binding site and those that occur in outer zones. Structural models of the wild type and mutant forms of the target proteins have been analysed to seek explanations for reduction in drug binding. Stability analysis of an entire array of 19 mutations at each of the residues for each target has been computed using structural models. Conservation indices of individual residues, binding sites and whole proteins are computed based on sequence conservation analysis of the target proteins. The analyses lead to insights about which positions in the polypeptide chain have a higher propensity to acquire drug resistant mutations. Thus critical insights can be obtained about the effect of mutations on drug binding, in terms of which amino acid positions and therefore which interactions should not be heavily relied upon, which in turn can be translated into guidelines for modifying the existing drugs as well as for designing new drugs. The methodology can serve as a general framework to study drug resistant mutants in other micro-organisms as well.