Constructing a wire-frame from views on arbitrary view planes for objects with conic sections inclined to all view planes

A new and efficient approach to construct a 3D wire-frame of an object from its orthographic projections is described. The input projections can be two or more and can include regular and complete auxiliary views. Each view may contain linear, circular and other conic sections. The output is a 3D wire-frame that is consistent with the input views. The approach can handle auxiliary views containing curved edges. This generality derives from a new technique to construct 3D vertices from the input 2D vertices (as opposed to matching coordinates that is prevalent in current art). 3D vertices are constructed by projecting the 2D vertices in a pair of views on the common line of the two views. The construction of 3D edges also does not require the addition of silhouette and tangential vertices and subsequently splitting edges in the views. The concepts of complete edges and n-tuples are introduced to obviate this need. Entities corresponding to the 3D edge in each view are first identified and the 3D edges are then constructed from the information available with the matching 2D edges. This allows the algorithm to handle conic sections that are not parallel to any of the viewing directions. The localization of effort in constructing 3D edges is the source of efficiency of the construction algorithm as it does not process all potential 3D edges. Working of the algorithm on typical drawings is illustrated. (C) 2011 Elsevier Ltd. All rights reserved.

Study on the structure and vibrational spectra of efavirenz conformers using DFT: Comparison to experimental data

Efavirenz, (S)-6-chloro-4-(cyclopropylethynyl)-1,4-dihydro-4-(trifluoromethyl)-2H-3 ,1-benzoxazin-2-one, is an anti HIV agent belonging to the class of the non-nucleoside inhibitors of the HIV-1 virus reverse transcriptase. A systematic quantum chemical study of the possible conformations, their relative stabilities and vibrational spectra of efavirenz has been reported. Structural and spectral characteristics of efavirenz have been studied by vibrational spectroscopy and quantum chemical methods. Density functional theory (DFT) calculations for potential energy curve, optimized geometries and vibrational spectra have been carried out using 6-311++G(d,p) basis sets and B3LYP functionals. Based on these results, we have discussed the correlation between the vibrational modes and the crystalline structure of the most stable form of efavirenz. A complete analysis of the experimental infrared and Raman spectra has been reported on the basis of wavenumber of the vibrational bands and potential energy distribution. The infrared and the Raman spectra of the molecule based on OFT calculations show reasonable agreement with the experimental results. The calculated HOMO and LUMO energies shows that charge transfer occur within the molecule. (C) 2011 Elsevier B.V. All rights reserved.

Removal of Nitrogen Oxides in Diesel Engine Exhaust by Plasma Assisted Molecular Sieves

This paper reports the studies conducted on removal of oxides of nitrogen (NOx) from diesel engine exhaust using electrical discharge plasma combined with adsorbing materials such as molecular sieves. This study is being reported for the first time. The exhaust is taken from a diesel engine of 6 kW under no load conditions. The characteristic behavior of a pulse energized dielectric barrier discharge reactor in the diesel exhaust treatment is reported. The NOx removal was not significant (36%) when the reactor without any packing was used. However, when the reactor was packed with molecular sieves (MS -3A, -4A & -13X), the NOx removal efficiency was increased to 78% particularly at a temperature of 200 °C. The studies were conducted at different temperatures and the results were discussed.

Quasi-static crack tip fields in rate-sensitive FCC single crystals

In this work, the effects of loading rate, material rate sensitivity and constraint level on quasi-static crack tip fields in a FCC single crystal are studied. Finite element simulations are performed within a mode I, plane strain modified boundary layer framework by prescribing the two term (K-T) elastic crack tip field as remote boundary conditions. The material is assumed to obey a rate-dependent crystal plasticity theory. The orientation of the single crystal is chosen so that the crack surface coincides with the crystallographic (010) plane and the crack front lies along 101] direction. Solutions corresponding to different stress intensity rates K., T-stress values and strain rate exponents m are obtained. The results show that the stress levels ahead of the crack tip increase with K. which is accompanied by gradual shrinking of the plastic zone size. However, the nature of the shear band patterns around the crack tip is not affected by the loading rate. Further, it is found that while positive T-stress enhances the opening and hydrostatic stress levels ahead of crack tip, they are considerably reduced with imposition of negative T-stress. Also, negative T-stress promotes formation of shear bands in the forward sector ahead of the crack tip and suppresses them behind the tip.

Determination of alpha(s)(M-tau(2)) from improved fixed order perturbation theory

We revisit the extraction of alpha(s)(M-tau(2)) from the QCD perturbative corrections to the hadronic tau branching ratio, using an improved fixed-order perturbation theory based on the explicit summation of all renormalization-group accessible logarithms, proposed some time ago in the literature. In this approach, the powers of the coupling in the expansion of the QCD Adler function are multiplied by a set of functions D-n, which depend themselves on the coupling and can be written in a closed form by iteratively solving a sequence of differential equations. We find that the new expansion has an improved behavior in the complex energy plane compared to that of the standard fixed-order perturbation theory (FOPT), and is similar but not identical to the contour-improved perturbation theory (CIPT). With five terms in the perturbative expansion we obtain in the (MS) over bar scheme alpha(s)(M-tau(2)) = 0.338 +/- 0.010, using as input a precise value for the perturbative contribution to the hadronic width of the tau lepton reported recently in the literature.

One step synthesis of monoclinic VO2 (B) bundles of nanorods: Cathode for Li ion battery

One of the metastable phases of vanadium dioxide, VO2(B) bundles of nanorods and microspheres have been synthesized through a simple hydrothermal method by dispersing V2O5 in aqueous quinol. The obtained products were characterized by X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, scanning electron microscopy (SEM) and electrochemical discharge-charge test for lithium battery. It was found that the morphologies of the obtained VO2(B) can be tuned by manipulating the relative amount of quinol. The electrochemical test found that the bundles of nanorods exhibit an initial discharge capacity of 171 mAh g(-1) and its almost stabilized capacity was reached to 108 mAh g(-1) after 47 cycles at a current density of 0.1 mA g(-1). The formation mechanism of the VO2(B) bundles of nanorods and microspheres was also discussed. (C) 2012 Elsevier Inc. All rights reserved.

Dung as a potential medium for inter-sexual chemical signaling in Asian elephants (Elephas maximus)

Chemical signaling is a prominent mode of male-female communication among elephants, especially during their sexually active periods. Studies on the Asian elephant in zoos have shown the significance of a urinary pheromone (Z7-12:Ac) in conveying the reproductive status of a female toward the opposite sex. We investigated the additional possibility of an inter-sexual chemical signal being conveyed through dung. Sixteen semi-captive adult male elephants were presented with dung samples of three female elephants in different reproductive phases. Each male was tested in 3 separate trials, within an interval of 1-3 days. The trials followed a double-blind pattern as the male and female elephants used in the trials were strangers, and the observer was not aware of the reproductive status of females during the period of bioassays. Males responded preferentially (P < 0.005), in terms of higher frequency of sniff, check and place behavior toward the dung of females close to pre-ovulatory period (follicular-phase) as compared to those in post-ovulatory period (luteal-phase). The response toward the follicular phase samples declined over repeated trials though was still significantly higher than the corresponding response toward the non-ovulatory phase in each of the trials performed. This is the first study to show that male Asian elephants were able to distinguish the reproductive phase of the female by possibly detecting a pre-ovulatory pheromone released in dung. (C) 2012 Elsevier B.V. All rights reserved.

Hydrothermal synthesis of a monoclinic VO2 nanotube-graphene hybrid for use as cathode material in lithium ion batteries

The hydrothermal reaction of a mixture of a colloidal dispersion of graphite oxide and ammonium vanadate yielded a hybrid made of graphene and a nanotubular metastable monoclinic polymorph of VO2, known as VO2(B). The formation of VO2(B) nanotubes is accompanied by the reduction of graphite oxide. Initially the partially scrolled graphite oxide layers act as templates for the crystallization of VO2(B) in the tubular morphology. This is followed by the reduction of graphite oxide to graphene resulting in a hybrid in which VO2(B) nanotubes are dispersed in graphene. Electron microscopic studies of the hybrid reveal that the VO2(B) nanotubes are wrapped by and trapped between graphene sheets. The hybrid shows potential to be a high capacity cathode material for lithium ion batteries. It exhibits a high capacity (similar to 450 mAh/g) and cycling stability. The high capacity of the hybrid is attributed to the interaction between the graphene sheets and the VO2(B) tubes which improves the charge-transfer. The graphene matrix prevents the aggregation of the VO2(B) nanotubes leading to high cycling stability. (C) 2012 Elsevier Ltd. All rights reserved.

Algorithmic aspects of k-tuple total domination in graphs

For a fixed positive integer k, a k-tuple total dominating set of a graph G = (V. E) is a subset T D-k of V such that every vertex in V is adjacent to at least k vertices of T Dk. In minimum k-tuple total dominating set problem (MIN k-TUPLE TOTAL DOM SET), it is required to find a k-tuple total dominating set of minimum cardinality and DECIDE MIN k-TUPLE TOTAL DOM SET is the decision version of MIN k-TUPLE TOTAL DOM SET problem. In this paper, we show that DECIDE MIN k-TUPLE TOTAL DOM SET is NP-complete for split graphs, doubly chordal graphs and bipartite graphs. For chordal bipartite graphs, we show that MIN k-TUPLE TOTAL DOM SET can be solved in polynomial time. We also propose some hardness results and approximation algorithms for MIN k-TUPLE TOTAL DOM SET problem. (c) 2012 Elsevier B.V. All rights reserved.

A broad pore size distribution mesoporous SnO2 as anode for lithium-ion batteries

We demonstrate here that mesoporous tin dioxide (abbreviated M-SnO2) with a broad pore size distribution can be a prospective anode in lithium-ion batteries. M-SnO2 with pore size ranging between 2 and 7.5 nm was synthesized using a hydrothermal procedure involving two different surfactants of slightly different sizes, and characterized. The irreversible capacity loss that occurs during the first discharge and charge cycle is 890 mAh g(-1), which is smaller than the 1,010-mAh g(-1) loss recorded for mesoporous SnO2 (abbreviated S-SnO2) synthesized using a single surfactant. After 50 cycles, the discharge capacity of M-SnO2 (504 mAh g(-1)) is higher than that of S-SnO2 (401 mAh g(-1)) and solid nanoparticles of SnO2 (abbreviated nano-SnO2 < 4 mAh g(-1)) and nano-SnO2. Transmission electron microscopy revealed higher disorder in the pore arrangement in M-SnO2. This, in turn imparts lower stiffness to M-SnO2 (elastic modulus, E (R) a parts per thousand aEuro parts per thousand 14.5 GPa) vis-a-vis S-SnO2 (E (R) a parts per thousand aEuro parts per thousand 20.5 GPa), as obtained using the nanoindentation technique. Thus, the superior battery performance of M-SnO2 is attributed to its intrinsic material mechanical property. The fluidity of the internal microstructure of M-SnO2 resulted in a lower degree of aggregation of Sn particles compared to S-SnO2 and nano-SnO2 structural stabilization and long-term cyclability.

Relation between the work function and Young's modulus of RhSi and estimate of Schottky-barrier height at RhSi/Si interface: An ab-initio study

Density-functional calculations are performed to explore the relationship between the work function and Young's modulus of RhSi, and to estimate the p-Schottky-barrier height (SBH) at the Si/RhSi(010) interface. It is shown that the Young's modulus and the workfunction of RhSi satisfy the generic sextic relation, proposed recently for elemental metals. The calculated p-SBH at the Si/RhSi interface is found to differ only by 0.04 eV in opposite limits, viz., no-pinning and strong pinning. We find that the p-SBH is reduced as much as by 0.28 eV due to vacancies at the interface. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4761994]

Lithium D-Isoascorbate Monohydrate, a New Nonlinear Optical Material

Single crystals of lithium D-isoascorbate monohydrate (LDAM), (C6H7O6Li center dot H2O), are grown by a solution growth method. The crystal structure of LDAM is solved using single crystal X-ray diffraction. The space group is orthorhombic P2(1)2(1)2(1) with four formula units per unit cell and lattice parameters a = 7.7836(3) angstrom, b = 8.7456(3) angstrom, and c = 11.0368(4) angstrom. Solubility of the material in water is determined thermogravimetrically and found to have a positive temperature coefficient of solubility. Large optical quality single crystals are subsequently grown from aqueous solution by a slow cooling method. The crystal has a bulky prismatic habit and among the prominent faces the c face appears as the only principal morphological face. The crystal exhibits a (010) cleavage. Dielectric spectroscopy reveals a nearly Debye type Cole-Cole behavior with anisotropy in relaxation. Optical transmission range is found to be from 300 to 1400 nm. The principal refractive indices of this biaxial crystal, measured using Brewster's angle method, at wavelengths 405, 543, and 632.8 nm, show high dispersion. The crystal is negative biaxial with 2V(z) = 107.8 degrees (405 nm) and belongs to the Hobden class 3. Theoretically generated type 1 and type 2 second order phase matching curves match very well with the experimental results. The second-order nonlinear coefficient d(14) was determined to be 7 x 10(-13) m/V. For the optimum phase matching direction (type 2), the second-order effective nonlinear coefficient and the walk off angle are determined to be 0.84 times d(14) and 3.5 degrees respectively. The crystal possesses high multiple surface damage thresholds of 18 GW/cm(2) and 8 GW/cm(2) at laser wavelengths 1064 and 532 nm, respectively.

Studies on lithium L-ascorbate dihydrate: An interesting chiral nonlinear optical crystal

Lithium L-Ascorbate dihydrate (LLA) is a new metal organic nonlinear optical crystal belonging to the saccharide family. Single crystals of LLA were grown from aqueous solution. Solubility of the crystal has a positive temperature coefficient facilitating growth by slow cooling. Rietveld refinement was used to confirm the phase formation. The crystal has prismatic habit with (010), (001) and (10-1) prominent faces. Thermal analysis shows that the crystal is stable up to 102 degrees C. Transmission spectrum of the crystal extends from 302 nm to 1600 nm. Dielectric spectroscopic analysis revealed Cole Cole behaviour and prominent piezoelectric resonance peaks were observed in the range of 100-200 kHz. Second harmonic generation (SHG) conversion efficiency of up to 2.56 times that of a phase matched KDP crystal was achieved when the (010) plate of LLA single crystal was rotated about the +ve c axis, by 9.4 degrees in the clockwise direction. We also observed SHG conical sections which were attributed to noncollinear phase matching. The observation of the third conical section suggests very high birefringence and large nonlinear coefficients. A detailed study of surface laser damage showed that the crystal has high multiple damage thresholds of 9.7 GW cm(-2) and 42 GW cm(-2) at 1064 nm and 532 nm radiation respectively. (C) 2012 Elsevier B.V. All rights reserved.

Photocatalytic degradation with combustion synthesized WO3 and WO3-TiO2 mixed oxides under UV and visible light

The photocatalytic activity of commercial titanium dioxide under UV and visible radiation was improved by composites of tungsten trioxide (WO3) with TiO2. WO3 was prepared by solution combustion synthesis and the mixed oxides/composites of WO3-TiO2 were prepared in different weight ratios (0, 0.10, 0.15, 0.20, 0.25, 0.50, 0.75, and 1) by physical mixing. These catalysts were characterized by XRD, DRS, BET, SEM, TEM, pH drift method, TGA and photoluminescence. The photocatalytic activity varies with the WO3 loading in the composites. The optimum loading of WO3 in the composites was found to be 15 wt% for both UV and visible radiation. This loading showed faster dye degradation rate than commercial TiO2 (TiO2-C) and WO3 (WO3-C). The effect of initial concentrations of methylene blue (MB) and orange G (OG) and the effect of the functional group on dye degradation was studied with both anionic and cationic dyes with 15 wt% WO3-TiO2. (C) 2012 Elsevier B.V. All rights reserved.

Packing in molten globules and native states

Close packing of hydrophobic residues in the protein interior is an important determinant of protein stability. Cavities introduced by large to small substitutions are known to destabilize proteins. Conversely, native states of proteins and protein fragments can be stabilized by filling in existing cavities. Molten globules (MGs) were initially used to describe a state of protein which has well-defined secondary structure but little or no tertiary packing. Subsequent studies have shown that MGs do have some degree of native-like topology and specific packing. Wet molten globules (WMGs) with hydrated cores and considerably decreased packing relative to the native state have been studied extensively. Recently there has been renewed interest in identification and characterization of dry molten globules (DMGs). These are slightly expanded forms of the native state which show increased conformational flexibility, native-like main-chain hydrogen bonding and dry interiors. The generality of occurrence of DMGs during protein unfolding and the extent and nature of packing in DMGs remain to be elucidated. Packing interactions in native proteins and MGs can be probed through mutations. Next generation sequencing technologies make it possible to determine relative populations of mutants in a large pool. When this is coupled to phenotypic screens or cell-surface display, it becomes possible to rapidly examine large panels of single-site or multi-site mutants. From such studies, residue specific contributions to protein stability and function can be estimated in a highly parallelized fashion. This complements conventional biophysical methods for characterization of packing in native states and molten globules.