Extensive investigation of structural,electronic, optical,and thermoelectric properties of hybrid perovskite (CH3NH3PbBr3) with mechanical stability constants

Recently, Organometallic halide based perovskites have emanated as an auspicious candidate as a solar cell absorber layer. In this article, we have explored the fundamental properties such as structural, electronic, optical, elastic, and thermoelectric parameters of CH₃NH₃PbBr₃ through first-principles calculations, because it has accomplished the entire criterion to use in photovoltaic and thermoelectric applications. We have used full-potential linearized augmented plane wave method (FP-LAPW) within DFT and implemented in Wien2k. The generalized gradient approximation (GGA) parameterized by Wu-Cohen (WC) has been used to optimize the lattice parameter, while for band gap calculations different exchange-correlation potentials (LDA/GGA) have been used. The band gap up to 2.26 eV has been achieved by doing some appropriate changes in the parameter of TB-mBJ exchange-correlation potential. The nature of band gap is direct and exist at R (0.5 0.5 0.5) symmetry point of the Brillouin zone. All the optical spectral response between 2 and 5 eV is due to the transition of Br 5p with little contribution Pb 5s orbital electrons of VBM to Pb 6p orbitals in CBM and a minor contribution of second band gap components also incorporate. As well as, a high absorption coefficient shows that it may be strongly applied in photovoltaic devices. The orientation of organic cations (CH₃NH₃)⁺ has no considerable impact on the band structure formation. To render a solid foundation about the application in the thermoelectric device up to the high-temperature region, the thermoelectric parameters have been discussed at optimal carrier concentration and definite temperature range. The measurement of elastic constants, B/G and Poisson's ratio indicates the ductile nature of CH₃NH₃PbBr₃. To the best of my knowledge, most of the investigations have been discussed first time for this material.     

Inhibitive effects of isatin,thiosemicarbazide and isatin-3-(3-thiosemicarbazone) on the corrosion of aluminium alloys in nitric acid

The inhibitive efficiencies of isatin, thiosemicarbazide and their condensation product, i.e. isatin-3-(3-thiosemicarbazone) are studied at different concentrations in relation to corrosion of aluminium alloys (1060,1100, 3003) in 20% nitric acid at 30, 40 and 50° C using the weight loss method. Polarization experiments have been performed at 0.05, 0.2 and 0.3% concentrations of the inhibitors at 30° C. It is found that isatin-3-(3-thiosemicarbazone) is a more effective inhibitor as compared to the parent compounds for the three alloys at all the experimental temperatures. The effectiveness of the inhibitors increases with increase in temperature from 30° C to 50° C. The inhibitors are found to retard the corrosion by predominantly acting on local cathodes although they are also partially effective on the anodes. The critical current density for the passivation of aluminium decreases almost in the same order as the inhibition efficiency of the inhibitors increases.     

Differential effects of paclitaxel (Taxol) analogs modified at positions C-2, C-7, and C-3' on tubulin polymerization and polymer stabilization: identification of a hyperactive paclitaxel derivative

Our finding that an analog of paclitaxel (Taxol) modified at position C-2 (2-debenzoyl-2-(m-azidobenzoyl)paclitaxel) was substantially more active than paclitaxel in promoting tubulin assembly [Chaudhary et al. (1994) J. Am. Chem. Soc. 116, 4097-4098] led us to perform an analysis of the modulating effects of microtubule-associated proteins, GTP, and temperature on assembly and polymer stability. The analog always showed superior activity to paclitaxel in inducing polymerization where it fails to occur without drug, probably indicating a greater ability than paclitaxel to "hypernucleate" assembly. In contrast, much smaller differences in effects on polymer stability were observed. The analysis was extended to a large series of derivatives modified at positions C-2, C-7, C-10, and C-3', including docetaxel, a clinically important analog of paclitaxel. While analog stabilization of polymer was frequently observed, neither qualitative nor quantitative analysis of this property reliable predicted whether a compound would have enhanced hypernucleation activity relative to that of paclitaxel. Stabilization was often observed at substoichiometric analog concentrations, while even superstoichiometric concentrations of most compounds failed to induce extensive tubulin polymerization at low temperatures or in the absence of microtubule-associated proteins or GTP. Docetaxel was intermediate in activity between paclitaxel and 2-debenzoyl-2-(m-azidobenzoyl)paclitaxel in promoting assembly reactions. We conclude that the hypernucleation of tubulin assembly and polymer stabilization observed with paclitaxel represent two distinct properties of the drug. Our findings suggest that paclitaxel, docetaxel, and 2-debenzoyl-2-(m-azidobenzoyl)paclitaxel are able to interact with progressively smaller assemblages of tubulin at low temperatures or in the absence of microtubule-associated proteins or GTP.     

MPI-HMMER-Boost: Distributed FPGA Acceleration

HMMER, based on the profile Hidden Markov Model (HMM) is one of the most widely used sequence database searching tools, allowing researchers to compare HMMs to sequence databases or sequences to HMM databases. Such searches often take many hours and consume a great number of CPU cycles on modern computers. We present a cluster-enabled hardware/software-accelerated implementation of the HMMER search tool hmmsearch. Our results show that combining the parallel efficiency of a cluster with one or more high-speed hardware accelerators (FPGAs) can significantly improve performance for even the most time consuming searches, often reducing search times from several hours to minutes.

A novel multiple reflections technique to calibrate polygons and evaluation of its uncertainty of measurement

In the field of angle metrology, angle gauges and polygons are the material artefact standards. Conventionally, autocollimator along with indexing table, are used for the calibration of angle gauges and polygons. A novel multiple reflections method is devised at NPLI to improve the uncertainty of measurements during calibrations. A polygon under calibration is fixed at the centre of a Moore’s indexing table within eccentricity offset ± 20μm. A reference autocollimator is aligned to one of the face of the polygon. A flat reflector is fixed in the centre of a rotatable table. The rotatable table is arranged to collect the optical beam on to the flat reflector then deflected to same face of the polygon, wherefrom the light beam is received at the autocollimator. Thus the optical beam strikes the same face of the polygon twice. Therefore the resolution of the reference autocollimator is virtually doubled. In this experimental setup, two set of readings are obtained simultaneously. One set of the readings corresponds to conventional method and the second set of the readings belongs to the proposed novel method. The readings of the autocollimator are analysed and the results are discussed in the article. The results thus obtained by conventional method are compared with the results obtained using the proposed method. Using this novel calibration method, the uncertainty of measurement is improved from ± 0.39″ to ± 0.23″.     

Factors affecting hazardous waste solidification/stabilization: a review

Solidification/stabilization is accepted as a well-established disposal technique for hazardous waste. As a result many different types of hazardous wastes are treated with different binders. The S/S products have different property from waste and binders individually. The effectiveness of S/S process is studied by physical, chemical and microstructural methods. This paper summarizes the effect of different waste stream such as heavy metals bearing sludge, filter cake, fly ash, and slag on the properties of cement and other binders. The factors affecting strength development is studied using mix designs, including metal bearing waste alters the hydration and setting time of binders. Pore structure depends on relative quantity of the constituents, cement hydration products and their reaction products with admixtures. Carbonation and additives can lead to strength improvement in waste-binder matrix.     

MICROFABRICATION OF CYLINDRICAL ION TRAP MASS SPECTROMETER ARRAYS FOR HANDHELD CHEMICAL ANALYZERS

A new microfabrication method for micro-cylindrical ion trap (μ-CIT) mass spectrometer arrays (r _o , z _o  ? 360 μm) is presented along with a strategy for incorporating integrated high-field emission electron sources for ionization. Simulations of the performance of μ-CITs were used to guide the geometrical design of the array, and process flows for microfabrication in silicon were developed and optimized for reduced capacitance. The microfabrication process is described in detail along with initial test results. Field emission sources were also fabricated in silicon using an edge-to-edge emission strategy to improve robustness in moderate vacuum environments. Simulations were also used to guide the design of the field emitter arrays. The microfabrication process is described and initial field emission data are presented. Strategies for further optimization and integration are also briefly discussed.     

Selectivity of allylic coagent‐mediated polypropylene maleation

The peroxide‐initiated cografting of maleic anhydride (MAn) and allylic coagents to polypropylene (PP) is described. Both triallyl trimesate (TAM) and triallyl phosphate (TAP) are shown to be compatible with MAn, as the presence of either coagent has no apparent effect on the yield or distribution of anhydride grafts within functionalized PP. Therefore, the influence of chain scission on the melt‐state rheological properties of maleated PP can be mitigated using coagent‐assisted crosslinking. The success of this cografting strategy for controlling melt viscosity is shown to depend on the extent that a bimodal, branched architecture can provide the rheological properties demanded by a given application. POLYM. ENG. SCI., 2009. © 2009 Society of Plastics Engineers