Hydrogen adsorption in defected carbon nanotubes

Recently there has been lot of interest in the development of hydrogen storage in various systems for the large-scale application of fuel cells, mobiles and for automotive uses. Hectic materials research is going on throughout the world with various adsorption mechanisms to increase the storage capacity. It was observed that physisorption proves to be an effective way for this purpose. Some of the materials in this race include graphite, zeolite, carbon fibers and nanotubes. Among all these, the versatile material carbon nanotube (CNT) has a number of favorable points like porous nature, high surface area, hollowness, high stability and light weight, which facilitate the hydrogen adsorption in both outer and inner portions. In this work we have considered armchair (5,5), zig zag (10,0) and chiral tubes (8,2) and (6,4) with and without structural defects to study the physisorption of hydrogen on the surface of carbon nanotubes using DFT calculations. For two different H₂ configurations, adsorption binding energies are estimated both for defect free and defected carbon nanotubes. We could observe larger adsorption energies for the configuration in which the hydrogen molecular axis perpendicular to the hexagonal carbon ring than for parallel to C–C bond configuration corresponding to the defect free nanotubes. For defected tubes the adsorption energies are calculated for various configurations such as molecular axis perpendicular to a defect site octagon and parallel to C–C bond of octagon and another case where the axis perpendicular to hexagon in defected tube. The adsorption binding energy values are compared with defect free case. The results are discussed in detail for hydrogen storage applications.     

Characterization and performance of immobilized amylase and cellulase

The performance of cellulase and amylase immobilized on siliceous supports was investigated. Enzyme uptake onto the support depended on the enzyme source and immobilization conditions. For amylase, the uptake ranged between 20 and 60%, and for cellulase, 7–10%. Immobilized amylase performance was assessed by batch kinetics in 100–300 g/L of corn flour at 65°C. Depending on the substrate and enzyme loading, between 40 and 60% starch conversion was obtained. Immobilized amylase was more stable than soluble amylase. Enzyme samples were preincubated in a water bath at various temperatures, then tested for activity. At 105°C, soluble amylase lost ∼55% of its activity, compared with ∼30% loss for immobilized amylase. The performance of immobilized cellulase was evaluated from batch kinetics in 10 g/L of substrate (shredded wastepaper) at 55°C. Significant hydrolysis of the wastepaper was also observed, indicating that immobilization does not preclude access to and hydrolysis of insoluble cellulose.     

Transport of alkali halides through a liquid organic membrane containing a ditopic salt-binding receptor

A ditopic receptor is shown to have an impressive ability to recognize and extract the ion pairs of various alkali halides into organic solution. X-ray diffraction analysis indicates that the salts are bound in the solid state as contact ion pairs. Transport experiments, using a supported liquid membrane and high salt concentration in the source phase, show that the ditopic receptor can transport alkali halide salts up to 10-fold faster than a monotopic cation or anion receptor and 2-fold faster than a binary mixture of cation and anion receptors. All transport systems exhibit the same qualitative order of ion selectivity; that is, for a constant anion, the cation selectivity order is K+ > Na+ > Li+, and for a constant cation, the anion transport selectivity order is I- > Br- > Cl-. The data suggest that with a ditopic receptor, the polarity of the receptor-salt complex can be lowered if the salt is bound as an associated ion pair, which leads to a faster diffusion through the membrane and a higher maximal flux.     

Kinetic studies on thermal decomposition of polystyrene peroxide

Polystyrene peroxide has been synthesized and its decomposition has been studied by thermogravimetry and differential thermal analysis. Polystyrene peroxide has been found to decompose exothermically at about 110°C. The activation energy for the decomposition was estimated to be 30 kcal/mole both by the Jacobs and Kureishy method and by fitting the α versus time curves to the first-order kinetic equation. This suggests that the rate-controlling step in the decomposition of polystyrene peroxide is cleavage of the OO bond.     

Tyrosine phosphatases such as SHP-2 act in a balance with Src-family kinases in stabilization of postsynaptic clusters of acetylcholine receptors

Background  

Development of neural networks requires that synapses are formed, eliminated and stabilized. At the neuromuscular junction (NMJ), agrin/MuSK signaling, by triggering downstream pathways, causes clustering and phosphorylation of postsynaptic acetylcholine receptors (AChRs). Postnatally, AChR aggregates are stabilized by molecular pathways that are poorly characterized. Gain or loss of function of Src-family kinases (SFKs) disassembles AChR clusters at adult NMJs in vivo, whereas AChR aggregates disperse rapidly upon withdrawal of agrin from cultured src ^-/-;fyn ^-/- myotubes. This suggests that a balance between protein tyrosine phosphatases (PTPs) and protein tyrosine kinases (PTKs) such as those of the Src-family may be essential in stabilizing clusters of AChRs.     

Global instabilities in diverging channel flows

A global stability study of a divergent channel flow reveals features not obtained hitherto by making either the parallel or the weakly non-parallel (WNP) flow assumption. A divergent channel flow is chosen for this study since it is the simplest spatially developing flow: the Reynolds number is constant downstream, and for a theoretical Jeffery?CHamel flow, the velocity profile obeys similarity. Even in this simple flow, the global modes are shown to be qualitatively different from the parallel or WNP. In particular, the disturbance modes are often not wave-like, and the local scale, estimated from a wavelet analysis, can be a function of both streamwise and normal coordinates. The streamwise variation of the scales is often very different from the expected linear variation. Given recent global stability studies on boundary layers, such spatially extended modes which are not wave-like are unexpected. A scaling argument for why the critical Reynolds number is so sensitive to divergence is offered.     

Unprecedented stereoselective synthesis of cyclopenta[b]benzofuran derivatives and their characterisation assisted by aligned media NMR and 13C chemical shift ab initio predictions

A new approach to the synthesis of cyclopenta[b]benzofuran derivatives via reaction of 1,3-dicarbonyl compounds with α,β,γ,δ-unsaturated aldehydes is described. The constitution and configuration of the new products have been firmly established by means of residual dipolar couplings (RDCs) and ab initio (13)C NMR chemical shift predictions.     

Molecular structure, vibrational spectroscopic, first hyperpolarizability, NBO and HOMO, LUMO studies of P-Iodobenzene sulfonyl chloride

In this work, the experimental and theoretical vibrational spectra of P-Iodobenzene sulfonyl chloride (P-IBSC) were studied. P-IBSC and its derivatives present in many biologically active compounds. Because of their spectroscopic properties and chemical significance in particular, sulfonyl chloride and its derivatives have been studied extensively by spectroscopic (FTIR and FT-Raman spectra) and theoretical methods. The infrared spectra of these compounds were recorded in condensed states, while the Raman spectra were measured without polarization using both parallel and perpendicular polarizations of scattered light. The molecular geometry, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), first order hyperpolarizability and thermodynamic properties of P-IBSC have been computed with the help of density functional theory (B3LYP) and ab initio (HF) methods with the LanL2DZ basis set. The HOMO and LUMO energy gap explains the charge transfer interactions taking place within the molecule. NBO study explains charge delocalization of the molecule. The contributions of the different modes to each wave number were determined using potential energy distributions (PEDs). The experimental and calculated results were consistent with each other.     

A study of thermal and dielectric behavior of melaminium perchlorate monohydrate single crystals

Single crystals of melaminium perchlorate monohydrate (MPM) have been grown from aqueous solution by slow solvent evaporation method at room temperature. X-ray powder diffraction analysis confirms the title crystal crystallizes in the triclinic (P-1) structure and the calculated lattice parameters are a = 5.6275 ± 0.0780 Å, b = 7.6926 ± 0.1025 Å, c = 12.0878 ± 0.2756 Å, α = 103.89 ± 1.01°, β = 94.61 ± 0.92°, γ = 110.22 ± 0.81°, and V = 468.95 Å³. The thermal decomposition behavior of MPM has been studied by means of thermogravimetric analysis at three different heating rates 5, 10, and 20 °C min^?1. The values of effective activation energy (E _a), pre-exponential factor (ln A) of each stage of thermal decomposition for all heating rates were calculated by model free method: Kissinger, Kim–Park, and Flynn–Wall method. A significant variation of effective activation energy (E _a) with conversion (α) indicates that the process is kinetically complex. The linear relationship between the A and E _a values was established (compensation effect). Dielectric study has also been carried out and it is found that both dielectric constant (ε′) and dielectric loss (ε″) decreases with increase in frequency.     

Z-scan determination of the third-order optical nonlinearities of an azo dye using diode-pumped Nd:Yag laser

Optical nonlinearity of dye solutions are studied with considerable interest for their wide spread applications ranging from gain media in lasers to all-optical processing signal devices. The third-order nonlinear optical properties of Brilliant Crocein dye was measured by the Z-scan technique and measurements were carried out for different concentrations. The negative sign of the nonlinear refractive index n₂ indicates that this material exhibits self-defocusing optical nonlinearity and purely saturation absorption at the wavelength 532 nm of the diode-pumped Nd:YAG. These results show that Brilliant Crocein has potential applications in nonlinear optics.