Extending the Supramolecular Synthon Based Fragment Approach (SBFA) for Transferability of Multipole Charge Density Parameters to Monofluorobenzoic Acids and their Cocrystals with Isonicotinamide: Importance of C-H center dot center dot center dot O, C-H center dot center dot center dot F, and F center dot center dot center dot F Intermolecular Regions

An extension of the supramolecular synthon-based fragment approach (SBFA) method for transferability of multipole charge density parameters to include weak supramolecular synthons is proposed. In particular, the SBFA method is applied to C-H center dot center dot center dot O, C-H center dot center dot center dot F, and F center dot center dot center dot F containing synthons. A high resolution charge density study has been performed on 4-fluorobenzoic acid to build a synthon library for C-H center dot center dot center dot F infinite chain interactions. Libraries for C-H center dot center dot center dot O and F center dot center dot center dot F synthons were taken from earlier work. The SBFA methodology was applied successfully to 2- and 3-fluorobenzoic acids, data sets for which were collected in a routine manner at 100 K, and the modularity of the synthons was demonstrated. Cocrystals of isonicotinamide with all three fluorobenzoic acids were also studied with the SBFA method. The topological analysis of inter- and intramolecular interaction regions was performed using Bader's AIM approach. This study shows that the SBFA method is generally applicable to generate charge density maps using information from multiple intermolecular regions.

Variable Granularity Access Tracking Scheme for Improving the Performance of Software Transactional Memory

Software transactional memory (STM) has been proposed as a promising programming paradigm for shared memory multi-threaded programs as an alternative to conventional lock based synchronization primitives. Typical STM implementations employ a conflict detection scheme, which works with uniform access granularity, tracking shared data accesses either at word/cache line or at object level. It is well known that a single fixed access tracking granularity cannot meet the conflicting goals of reducing false conflicts without impacting concurrency adversely. A fine grained granularity while improving concurrency can have an adverse impact on performance due to lock aliasing, lock validation overheads, and additional cache pressure. On the other hand, a coarse grained granularity can impact performance due to reduced concurrency. Thus, in general, a fixed or uniform granularity access tracking (UGAT) scheme is application-unaware and rarely matches the access patterns of individual application or parts of an application, leading to sub-optimal performance for different parts of the application(s). In order to mitigate the disadvantages associated with UGAT scheme, we propose a Variable Granularity Access Tracking (VGAT) scheme in this paper. We propose a compiler based approach wherein the compiler uses inter-procedural whole program static analysis to select the access tracking granularity for different shared data structures of the application based on the application's data access pattern. We describe our prototype VGAT scheme, using TL2 as our STM implementation. Our experimental results reveal that VGAT-STM scheme can improve the application performance of STAMP benchmarks from 1.87% to up to 21.2%.

Design parameters for earth-wire power tapping

The paper deals with the calculation of the induced voltage on, and the equivalent capacitance of, an earth wire isolated for purposes of tapping small amounts of power from high-voltage lines. The influence of heights, diameters and spacings of conductors on these quantities have been studied and presented in the form of graphs.

Two new 1D chains of Ni(2)Na(2) heterometallic double half-cubane building units: Synthesis, structures and variable temperature magnetic study

An equimolar mixture of Ni(NO(3))(2)center dot 6H(2)O and pyridine-2-aldehyde with two equivalents of NaN(3) in methanol in the presence of NaOMe resulted in the formation of light green precipitate which upon crystallization from dimethylformamide (DMF) yielded light green single crystals [{Ni(2)Na(2)(pic)(4)(N(3))(2)(H(2)O)(2)(MeOH)}center dot MeOH center dot 3H(2)O](n) (1) and [{Ni(2)Na(2)(pic)(4)(N(3))(2)(H(2)O)(4)}center dot 2DMF center dot H(2)O](n) (2) (pic = pyridine-2-carboxylate) at room temperature and high temperature (100 degrees C), respectively. Variable temperature magnetic studies revealed the existence of overall ferromagnetic behaviour with J approximate to + 10 cm(-1) and D approximate to -2 to -7 cm(-1) for 1 and 2, respectively. Negative D values as well as variation of D upon slight distortion of structure by varying reaction temperature were observed. The X-band Electron Paramagnetic Resonance (EPR) spectra of both 2 and 3 were recorded below 50 K. The structural distortion was also implicated from the EPR spectra. Density Functional Theory (DFT) calculations on both complexes were performed in two different ways to corroborate the magnetic results. Considering only Ni(2)(II) dimeric unit, results were J = + 20.65 cm(-1) and D = -3.16 cm(-1) for 1, and J = +24.56 cm(-1) and D = -4.67 cm(-1) for 2. However, considering Ni(2)(II)Na(2)(I) cubane as magnetic core the results were J = +16.35 cm(-1) (1), +19.54 cm(-1) (2); D = -3.05 cm(-1) (1), -4.25 cm(-1) (2).

Scale effects on buckling analysis of orthotropic nanoplates based on nonlocal two-variable refined plate theory

This article presents the buckling analysis of orthotropic nanoplates such as graphene using the two-variable refined plate theory and nonlocal small-scale effects. The two-variable refined plate theory takes account of transverse shear effects and parabolic distribution of the transverse shear strains through the thickness of the plate, hence it is unnecessary to use shear correction factors. Nonlocal governing equations of motion for the monolayer graphene are derived from the principle of virtual displacements. The closed-form solution for buckling load of a simply supported rectangular orthotropic nanoplate subjected to in-plane loading has been obtained by using the Navier's method. Numerical results obtained by the present theory are compared with first-order shear deformation theory for various shear correction factors. It has been proven that the nondimensional buckling load of the orthotropic nanoplate is always smaller than that of the isotropic nanoplate. It is also shown that small-scale effects contribute significantly to the mechanical behavior of orthotropic graphene sheets and cannot be neglected. Further, buckling load decreases with the increase of the nonlocal scale parameter value. The effects of the mode number, compression ratio and aspect ratio on the buckling load of the orthotropic nanoplate are also captured and discussed in detail. The results presented in this work may provide useful guidance for design and development of orthotropic graphene based nanodevices that make use of the buckling properties of orthotropic nanoplates.

A novel variable resolution global spectral method on the sphere

A variable resolution global spectral method is created on the sphere using High resolution Tropical Belt Transformation (HTBT). HTBT belongs to a class of map called reparametrisation maps. HTBT parametrisation of the sphere generates a clustering of points in the entire tropical belt; the density of the grid point distribution decreases smoothly in the domain outside the tropics. This variable resolution method creates finer resolution in the tropics and coarser resolution at the poles. The use of FFT procedure and Gaussian quadrature for the spectral computations retains the numerical efficiency available with the standard global spectral method. Accuracy of the method for meteorological computations are demonstrated by solving Helmholtz equation and non-divergent barotropic vorticity equation on the sphere. (C) 2011 Elsevier Inc. All rights reserved.

A numerical study of variable coefficient elliptic Cauchy problem via projection method

In this paper, we investigate a numerical method for the solution of an inverse problem of recovering lacking data on some part of the boundary of a domain from the Cauchy data on other part for a variable coefficient elliptic Cauchy problem. In the process, the Cauchy problem is transformed into the problem of solving a compact linear operator equation. As a remedy to the ill-posedness of the problem, we use a projection method which allows regularization solely by discretization. The discretization level plays the role of regularization parameter in the case of projection method. The balancing principle is used for the choice of an appropriate discretization level. Several numerical examples show that the method produces a stable good approximate solution.

Fatigue de-bond growth in adhesively bonded single lap joints

The fatigue de-bond growth studies have been conducted on adhesively bonded lap joint specimens between aluminium and aluminium with Redux-319A adhesive with a pre-defined crack of 3 mm at the bond end. The correlations between fracture parameters and the de-bond growth data are established using both numerical and experimental techniques. In the numerical method, geometrically non-linear finite element analyses were carried out on adhesively bonded joint specimen for various de-bond lengths measured from the lap end along the mid-bond line of the adhesive. The finite element results were post processed to estimate the SERR components G (I) and G (II) using the Modified Virtual Crack Closure Integral (MVCCI) procedure. In experimental work, specimens were fabricated and fatigue de-bond growth tests were conducted at a stress ratio R = -1. The results obtained from both numerical analyses and testing have been used to generate de-bond growth curve and establish de-bond growth law in the Paris regime for such joints. The de-bond growth rate is primarily function of mode-I SERR component G (I) since the rate of growth in shear mode is relatively small. The value of Paris exponent m is found to be 6.55. The high value of de-bond growth exponent in Paris regime is expected, since the adhesive is less ductile than conventional metallic materials. This study is important for estimating the life of adhesively bonded joints under both constant and variable amplitude fatigue loads.

Fatigue crack growth due to overloads in plain concrete using scaling laws

Scaling laws are represented in power law form and can be utilized to extract the characteristic properties of a new phenomenon with the help of self-similar solutions. In this work, an attempt has been made to propose a scaling law analytically, for plain concrete when subjected to variable amplitude loading. Due to the application of overload on concrete structures, acceleration in the crack growth process takes place. A closed form expression has been developed to capture the acceleration in crack growth rate in conjunction with the principles of dimensional analysis and self-similarity. The proposed model accounts for parameters such as, the tensile strength, fracture toughness, overload effect and the structural size. Knowing the governed and the governing parameters of the physical problem and by using the concepts of self-similarity, a relationship is obtained between the different parameters involved. The predicted results are compared with experimental crack growth data for variable amplitude loading and are found to capture the overload effect with sufficient accuracy. Through a sensitivity analysis, fracture toughness is found to be the most dominant parameter in accelerating the crack length due to application of overload.

Probing acid-amide intermolecular hydrogen bonding by NMR spectroscopy and DFT calculations

Benzene carboxylic acids and Benzamide act as their self-complement in molecular recognition to form inter-molecular hydrogen bonded dimers between amide and carboxylic acid groups, which have been investigated by H-1, C-13 and N-15 NMR spectroscopy. Extensive NMR studies using diffusion ordered spectroscopy (DOSY), variable temperature 1D, 2D NMR, established the formation of heterodimers of benzamide with benzoic acid, salicylic acid and phenyl acetic acid in deuterated chloroform solution. Association constants for the complex formation in the solution state have been determined. The results are ascertained by X-ray diffraction in the solid state. Intermolecular interactions in solution and in solid state were found to be similar. The structural parameters obtained by X-ray diffraction studies are compared with those obtained by DFT calculations. (C) 2012 Elsevier B.V. All rights reserved.

Analysis of current voltage characteristics of MWIR homojunction photodiodes for uncooled operation

Dark currents n(+)/v/p(+) Hg0.69Cd0.Te-31 mid wave infrared photodiodes were measured at room temperature. The diodes exhibited negative differential resistance at room-temperature, but with increasing leakage currents as a function of reverse bias. The current-voltage characteristics were simulated and fitted by incorporating trap assisted tunneling via traps and Shockley-Read-Hall generation recombination process due to dislocations in the carrier transport equations. The thermal suppression of carriers was simulated by taking energy level of trap (E-t), trap density (N-t) and the doping concentrations of n(+) and v regions as fitting parameters. Values of E-t and N-t were 0.78E(g) and similar to 6-9 x 10(14) cm(-3) respectively for most of the diodes. Variable temperature current voltage measurements on variable area diode array (VADA) structures confirmed the fact that variation in zero bias resistance area product (R(0)A) is related to g-r processes originating from variation in concentration and kind of defects that intersect a junction area. (C) 2012 Elsevier B.V. All rights reserved.

Damage limit states of reinforced concrete beams subjected to incremental cyclic loading using relaxation ratio analysis of AE parameters

This paper presents an experimental study on damage assessment of reinforced concrete (RC) beams subjected to incremental cyclic loading. During testing acoustic emissions (AEs) were recorded. The analysis of the AE released was carried out by using parameters relaxation ratio, load ratio and calm ratio. Digital image correlation (DIC) technique and tracking with available MATLAB program were used to measure the displacement and surface strains in concrete. Earlier researchers classified the damage in RC beams using Kaiser effect, crack mouth opening displacement and proposed a standard. In general (or in practical situations), multiple cracks occur in reinforced concrete beams. In the present study damage assessment in RC beams was studied according to different limit states specified by the code of practice IS-456:2000 and AE technique. Based on the two ratios namely load ratio and calm ratio and when the deflection reached approximately 85% of the maximum allowable deflection it was observed that the RC beams were heavily damaged. The combination of AE and DIC techniques has the potential to provide the state of damage in RC structures.

PEO|Sncl(2)|PANI composites: as an electrolyte in solid-state battery

Solid-state polymer electrolytes possess high conductivity and have advantages compared with their liquid counterparts. The polyethylene oxide (PEO)-based polymer is a good candidate for this purpose. The PEO/SnCl2/polyaniline composite (PSP composites) at different weight percentages were prepared in anhydrous acetonitrile media. Structural studies were carried out of the prepared composites by X-ray diffraction, Fourier transmission infrared spectroscopy, and surface morphology by scanning electron microscopy. The sigma (dc) was carried out by a two-probe method, and it is found that the conductivity increases with an increase in temperature. The temperature-dependent conductivity of the composites exhibits a typical semi-conducting behavior and hence can be explained by the 1D variable range hopping model proposed by Mott. The electrochemical cell parameters for battery applications at room temperature have also been determined. The samples are fabricated for battery application in the configuration of Na: (PSP): (I-2 + C + sample), and their experimental data are measured using Wagner's polarization technique. The cell parameters result in an open-circuit voltage of 0.83 V and a short-circuit current of 912 mu A for PSP (70:30:10) composite. Hence, these composites can be used in polymer electrolyte studies.

PULSE-PHASE-RESOLVED SPECTROSCOPY OF VELA X-1 WITH SUZAKU

We present a detailed pulse-phase-resolved spectral analysis of the persistent high-mass X-ray binary pulsar Vela X-1 observed with Suzaku during 2008 June. The pulse profiles exhibit both intensity and energy dependence with multiple peaks at low energies and double peaks at higher energies. The source shows some spectral evolution over the duration of the observation and care has been taken to average over data with minimum spectral variability for the analysis. We model the continuum with a phenomenological partial covering high-energy cutoff model and a more physical partial covering thermal Comptonization model (CompTT) excluding the time ranges having variable hardness ratio and intensity dependence. For both the models, we detect a cyclotron resonant scattering feature (CRSF) and its harmonic at similar to 25 keV and similar to 50 keV. Both the CRSF fundamental and harmonics parameters are strongly variable over the pulse phase, with the ratio of the two line energies deviating from the classical value of 2. The continuum parameters also show significant variation over the pulse phase and give us some idea about the changing physical conditions that are seen with the changing viewing angle at different pulse phases and obscuration by the accretion stream at some pulse phases.

Evaluation of Fracture Parameters by Double-G, Double-K Models and Crack Extension Resistance for High Strength and Ultra High Strength Concrete Beams

This paper presents the advanced analytical methodologies such as Double- G and Double - K models for fracture analysis of concrete specimens made up of high strength concrete (HSC, HSC1) and ultra high strength concrete. Brief details about characterization and experimentation of HSC, HSC1 and UHSC have been provided. Double-G model is based on energy concept and couples the Griffith's brittle fracture theory with the bridging softening property of concrete. The double-K fracture model is based on stress intensity factor approach. Various fracture parameters such as cohesive fracture toughness (4), unstable fracture toughness (K-Ic(c)), unstable fracture toughness (K-Ic(un)) and initiation fracture toughness (K-Ic(ini)) have been evaluated based on linear elastic fracture mechanics and nonlinear fracture mechanics principles. Double-G and double-K method uses the secant compliance at the peak point of measured P-CMOD curves for determining the effective crack length. Bi-linear tension softening model has been employed to account for cohesive stresses ahead of the crack tip. From the studies, it is observed that the fracture parameters obtained by using double - G and double - K models are in good agreement with each other. Crack extension resistance has been estimated by using the fracture parameters obtained through double - K model. It is observed that the values of the crack extension resistance at the critical unstable point are almost equal to the values of the unstable fracture toughness K-Ic(un) of the materials. The computed fracture parameters will be useful for crack growth study, remaining life and residual strength evaluation of concrete structural components.