Phases in the (1-x)Na0.5Bi0.5TiO3-(x)CaTiO3 system

The structures of (1 - x) Na0.5Bi0.5TiO3-(x) CaTiO3 at room temperature have been investigated using neutron powder diffraction and dielectric studies. The system exhibits an orthorhombic (Pbnm) structure for x >= 0.15 and rhombohedral (R3c) for x <= 0.05. For x = 0.10, though the neutron diffraction pattern shows features of the orthorhombic (Pbnm) structure, Rietveld refinement using this structure shows a drastic reduction in the in-phase tilt angle (similar to 4 degrees) as compared to the corresponding value (similar to 8 degrees) for a neighbouring composition x = 0.15. The neutron diffraction pattern of x = 0.10 could be fitted equally well using a two-phase model (R3c + Pbnm) with orthorhombic as the minor phase (22%), without the need for a drastic decrease in the in-phase tilt angle. The dielectric studies of x = 0.10 revealed the presence of the polar R3c phase, thereby favouring the phase coexistence model, instead of a single-phase Pbnm structure, for this composition.

Epigallocatechin gallate is a slow-tight binding inhibitor of enoyl-ACP reductase from Plasmodium falciparum

Epigallocatechin gallate (EGCG) is known to have numerous pharmacological properties. In the present study, we have shown that EGCG inhibits enoyl–acyl carrier protein reductase of Plasmodium falciparum (PfENR) by following a two-step, slow, tight-binding inhibition mechanism. The association/isomerization rate constant (k5) of the reversible and loose PfENR–EGCG binary complex to a tight [PfENR–EGCG]* or EI* complex was calculated to be 4.0 × 10−2 s−1. The low dissociation rate constant (k6) of the [PfENR–EGCG]* complex confirms the tight-binding nature of EGCG. EGCG inhibited PfENR with the overall inhibition constant (Ki*) of 7.0 ± 0.8 nM. Further, we also studied the effect of triclosan on the inhibitory activity of EGCG. Triclosan lowered the k6 of the EI* complex by 100 times, lowering the overall Ki* of EGCG to 97.5 ± 12.5 pM. The results support EGCG as a promising candidate for the development of tea catechin based antimalarial drugs.

Quasiequilibrium optical nonlinearities from spin-polarized carriers in GaAs

Semiconductor Bloch equations, which microscopically describe the dynamics of a Coulomb interacting, spin-unpolarized electron-hole plasma, can be solved in two limits: the coherent and the quasiequilibrium regimes. These equations have been recently extended to include the spin degree of freedom and used to explain spin dynamics in the coherent regime. In the quasiequilibrium limit, one solves the Bethe-Salpeter equation in a two-band model to describe how optical absorption is affected by Coulomb interactions within a spin unpolarized plasma of arbitrary density. In this work, we modified the solution of the Bethe-Salpeter equation to include spin polarization and light holes in a three-band model, which allowed us to account for spin-polarized versions of many-body effects in absorption. The calculated absorption reproduced the spin-dependent, density-dependent, and spectral trends observed in bulk GaAs at room temperature, in a recent pump-probe experiment with circularly polarized light. Hence, our results may be useful in the microscopic modeling of density-dependent optical nonlinearities due to spin-polarized carriers in semiconductors.

Mechanism of lectin-cell interactions: thermodynamic and kinetic analysis of the binding of winged bean acidic lectin (WBA II) to human erythrocytes

In order to identify the forces involved in the binding and to understand the mechanism involved, equilibrium and kinetic studies were performed on the binding of the winged bean acidic lectin to human erythrocytes. The magnitudes of delta S and delta H were positive and negative respectively, an observation differing markedly from the lectin-simple sugar interactions where delta S and delta H are generally negative. Analysis of the sign and magnitudes of these values indicate that ionic and hydrogen bonded interactions prevail over hydrophobic interactions resulting in net -ve delta H (-37.12 kJ.mol-1) and +ve delta S (14.4 J.mole-1 K-1 at 20 degrees C), thereby suggesting that this entropy driven reaction also reflects conformational changes in the lectin and/or the receptor. Presence of two kinds of receptors for WBA II on erythrocytes, as observed by equilibrium studies, is consistent with the biexponential dissociation rate constants (at 20 degrees C K1 = 1.67 x 10(-3) M-1 sec-1 and K2 = 11.1 x 10(-3) M-1 sec-1). These two rate constants differed by an order of magnitude accounting for the difference in the association constants of the two receptors of WBA II. However, the association process remains monoexponential suggesting no observable difference in the association rates of the lectin molecule with both the receptors, under the experimental conditions studied. The thermodynamic parameters calculated from kinetic data correlate well with those observed by equilibrium. A two-step binding mechanism is proposed based on the kinetic parameters for WBA II-receptor interaction

Analysis of dynamics and mechanism of ligand binding to Artocarpus integrifolia agglutinin. A 13C and 19F NMR study

Binding of 13C-labeled N-acetylgalactosamine (13C-GalNAc) and N-trifluoroacetylgalactosamine (19F-GalNAc) to Artocarpus integrifolia agglutinin has been studied using 13C and 19F nuclear magnetic resonance spectroscopy, respectively. Binding of these saccharides resulted in broadening of the resonances, and no change in chemical shift was observed, suggesting that the alpha- and beta-anomers of 13C-GalNAc and 19F-GalNAc experience a magnetically equivalent environment in the lectin combining site. The alpha- and beta-anomers of 13C-GalNAc and 19F-GalNAc were found to be in slow exchange between free and protein bound states. Binding of 13C-GalNAc was studied as a function of temperature. From the temperature dependence of the line broadening, the thermodynamic and kinetic parameters were evaluated. The association rate constants obtained for the alpha-anomers of 13C-GalNAc and 19F-GalNAc (k+1 = 1.01 x 10(5) M-1.s-1 and 0.698 x 10(5) M-1.s-1, respectively) are in close agreement with those obtained for the corresponding beta-anomers (k+1 = 0.95 x 10(5) M-1.s-1 and 0.65 x 10(5) M-1.s-1, respectively), suggesting that the two anomers bind to the lectin by a similar mechanism. In addition these values are several orders of magnitude slower than those obtained for diffusion controlled processes. The dissociation rate constants obtained are 49.9, 56.9, 42, and 43 s-1, respectively, for the alpha- and beta-anomers of 13C-GalNAc and 19F-GalNAc. A two-step mechanism has been proposed for the interaction of 13C-GalNAc and 19F-GalNAc with A. integrifolia lectin in view of the slow association rates and high activation entropies. The thermodynamic parameters obtained for the association and dissociation reactions suggest that the binding process is entropically favored and that there is a small enthalpic contribution.

Studies in bubble formation — III

Bubble formation from single horizontal orifices submerged in Newtonian liquids has been investigated for such chamber volumes that both the pressure inside the chamber and flow rate into the bubble are time dependent. The data collected show that under these conditions the bubble volume decreases exponentially with increase in orifice submergence. The equations for the generalized two stage model of bubble formation, taking the variation of gas flow rate with time into account, have been derived. These equations reduce to the cases of constant gas flow rate and constant pressure when adequate constraints are imposed. The results obtained under intermediate conditions have been quantitatively explained on the basis of these equations.

The influence of Zr/Ti content on the morphotropic phase boundary in the PZT-PZN system

A quantitative structural investigation was carried out on (1-y)PbZrxTi1-xO3-yPbZn(1/3)Nb(2/3)O(3) where y=0.1 and 0.2 ((1-y)PZT-yPZN). High resolution XRD data have been used for quantitative phase analysis. The nominal compositions were prepared by a two-step low temperature calcining solid-state method. The sintered samples show an average grain size of 1-2 mu m. It is demonstrated that the increase in the concentration of PZN leads to the shift of the morphotropic phase boundary (MPB) of PZT towards the PbZrO3 end member. In the present work, an effort has been made to quantitatively determine the MPB phase contents and to regain the coexistence of tetragonal and monoclinic phases by varying the value of x(i.e. Zr/Ti ratio). The width of the MPB becomes considerably larger for y=0.10 and 0.20 as compared to pure PZT. This is attributed to the considerably lower grain size of our samples resulting from the adopted preparation method. (C) 2010 Elsevier B.V. All rights reserved.

Distributed space-time codes with reduced decoding complexity

We address the problem of distributed space-time coding with reduced decoding complexity for wireless relay network. The transmission protocol follows a two-hop model wherein the source transmits a vector in the first hop and in the second hop the relays transmit a vector, which is a transformation of the received vector by a relay-specific unitary transformation. Design criteria is derived for this system model and codes are proposed that achieve full diversity. For a fixed number of relay nodes, the general system model considered in this paper admits code constructions with lower decoding complexity compared to codes based on some earlier system models.

Time-dependent analysis of an N2O gasdynamic laser

A simplified two-temperature model is presented for the vibrational energy levels of the N2O and N2 molecules of an N2O-N2-He gasdynamic laser (GDL), and the governing equations for the unsteady flow of the gas mixture in a convergent-divergent contour nozzle are solved using a time-dependent numerical technique. Final steady-state distributions are obtained for vibrational temperatures, population inversion, and the small-signal laser gain along the nozzle. It is demonstrated that, for plenum temperatures lower than 1200 K, an N2O GDL such as the present is more efficient than a CO2 GDL in identical operating conditions

A hybrid electrochemical-thermal method for the preparation of large ZnO nanoparticles

A simple and efficient two-step hybrid electrochemical-thermal route was developed for the synthesis of large quantity of ZnO nanoparticles using aqueous sodium bicarbonate electrolyte and sacrificial Zn anode and cathode in an undivided cell under galvanostatic mode at room temperature. The bath concentration and current density were varied from 30 to 120 mmol and 0.05 to 1.5 A/dm(2). The electrochemically generated precursor was calcined for an hour at different range of temperature from 140 to 600 A degrees C. The calcined samples were characterized by XRD, SEM/EDX, TEM, TG-DTA, FT-IR, and UV-Vis spectral methods. Rietveld refinement of X-ray data indicates that the calcined compound exhibits hexagonal (Wurtzite) structure with space group of P63mc (No. 186). The crystallite sizes were in the range of 22-75 nm based on Debye-Scherrer equation. The TEM results reveal that the particle sizes were in the order of 30-40 nm. The blue shift was noticed in UV-Vis absorption spectra, the band gaps were found to be 5.40-5.11 eV. Scanning electron micrographs suggest that all the samples were randomly oriented granular morphology.

Laser Surface Alloying of a Creep Resistant Magnesium Alloy MRI 230D with Al and Al2O3

A creep resistant permanent mould cast Mg alloy MRI 230D was laser surface alloyed with Al and a mixture of Al and Al2O3 using pulsed Nd:YAG laser irradiation at four different scan speeds in order to improve the corrosion and wear resistance. The microstructure, corrosion and wear behavior of the laser surface alloyed material is reported in this manuscript. The coating comprised of a featureless microstructure with cellular-dendritic microstructure near the interface and exhibited good interfacial bonding. A few solidification cracks reaching down to substrate were also observed. The two step coating with Al followed by a mixture of Al and Al2O3 exhibited a slightly better corrosion resistance than the single step coating with Al. In the long run, however, corrosion resistance of both the coatings became comparable to the as-cast alloy. The corroded surface of the laser surface alloyed specimens revealed a highly localized corrosion. The laser surface alloyed specimens exhibited an improvement in wear resistance. The laser scan speed did not exhibit a monotonic trend either in corrosion or wear resistance.

Diverse pathways for salicin utilization in Shigella sonnei and Escherichia coli carrying an impaired bgl operon

Utilization of the aryl-beta-glucosides salicin or arbutin in most wild-type strains of E. coli is achieved by a single-step mutational activation of the bgl operon. Shigella sonnei, a branch of the diverse E. coli strain tree, requires two sequential mutational steps for achieving salicin utilization as the bglB gene, encoding the phospho-beta-glucosidase B, harbors an inactivating insertion. We show that in a natural isolate of S. sonnei, transcriptional activation of the gene SSO1595, encoding a phospho-beta-glucosidase, enables salicin utilization with the permease function being provided by the activated bgl operon. SSO1595 is absent in most commensal strains of E. coli, but is present in extra-intestinal pathogens as bgcA, a component of the bgc operon that enables beta-glucoside utilization at low temperature. Salicin utilization in an E. coli bglB laboratory strain also requires a two-step activation process leading to expression of BglF, the PTS-associated permease encoded by the bgl operon and AscB, the phospho-beta-glucosidase B encoded by the silent asc operon. BglF function is needed since AscF is unable to transport beta-glucosides as it lacks the IIA domain involved in phopho-relay. Activation of the asc operon in the Sal(+) mutant is by a promoter-up mutation and the activated operon is subject to induction. The pathway to achieve salicin utilization is therefore diverse in these two evolutionarily related organisms; however, both show cooperation between two silent genetic systems to achieve a new metabolic capability under selection.

Models for spin-state transitions in solids

The model for spin-state transitions described by Bari and Sivardiere (1972) is static and can be solved exactly even when the dynamics of the lattice are included; the dynamic model does not, however, show any phase transition. A coupling between the octahedra, on the other hand, leads to a phase transition in the dynamical two-sublattice displacement model. A coupling of the spin states to the cube of the sublattice displacement leads to a first-order phase transition. The most reasonable model appears to be a two-phonon model in which an ion-cage mode mixes the spin states, while a breathing mode couples to the spin states without mixing. This model explains the non-zero population of high-spin states at low temperatures, temperature-dependent variations in the inverse susceptibility and the spin-state population ratio, as well as the structural phase transitions accompanying spin-state transitions found in some systems.

Performance of a small solar pond in the tropics

The performance of the 240 m2 solar pond in Bangalore is discussed. The problems of erosion of gradient zone and formation of internal convective zones is highlighted. The technique of passive salt addition is shown to be a viable alternative for salt recycling. Different techniques of heat extraction are discussed and the use of an immersed copper heat exchanger is shown to be most convenient. A two-zone model for prediction of the seasonal structure of the solar pond performance is proposed. The model is shown to simulate the seasonal structure of the observed variation of the temperature in the storage zone.

Temperature dependent free energy surface of polymer folding from equilibrium and quench studies

Langevin dynamics simulation studies have been employed to calculate the temperature dependent free energy surface and folding characteristics of a 500 monomer long linear alkane (polyethylene) chain with a realistic interaction potential. Both equilibrium and temperature quench simulation studies have been carried out. Using the shape anisotropy parameter (S) of the folded molecule as the order parameter, we find a weakly first order phase transition between the high-temperature molten globule and low-temperature rodlike crystalline states separated by a small barrier of the order of k(B)T. Near the melting temperature (580 K), we observe an intriguing intermittent fluctuation with pronounced ``1/f noise characteristics'' between these two states with large difference in shape and structure. We have also studied the possibilities of different pathways of folding to states much below the melting point. At 300 K starting from the all-trans linear configuration, the chain folds stepwise into a very regular fourfold crystallite with very high shape anisotropy. Whereas, when quenched from a high temperature (900 K) random coil regime, we identify a two step transition from the random coiled state to a molten globulelike state and, further, to a anisotropic rodlike state. The trajectory reveals an interesting coupling between the two order parameters, namely, radius of gyration (R-g) and the shape anisotropy parameter (S). The rodlike final state of the quench trajectory is characterized by lower shape anisotropy parameter and significantly larger number of gauche defects as compared to the final state obtained through equilibrium simulation starting from all-trans linear chain. The quench study shows indication of a nucleationlike pathway from the molten globule to the rodlike state involving an underlying rugged energy landscape. (C) 2010 American Institute of Physics. doi:10.1063/1.3509398]