H-1 MAS NMR study of protonic conduction in layered HNbWO6 center dot xH(2)O (x=1.5, 0.5)

H-1 Magic Angle Spinning (MAS) NMR of layered HNbWO6 . xH(2)O (x = 1.5, 0.5) is carried out at room temperature and at various spinning speeds (1-12 kHz). Results on the fully hydrated sample (x = 1.5) are consistent with the model of diffusion of H3O+ ions within the layers. In the partially dehydrated sample (x = 0.5) an exchange between the distinctly present cage protons and H3O+ protons leads to protonic conduction.

Mechanism of protonic conduction in defect pyrochlore HNbWO6.xH(2)O using MAS NMR

We have carried out H-1 Magic Angle Spinning (MAS) NMR measurements at various spinning speeds (1-12 kHz) on HNbWO(6)xH(2)O (x = 0 and 1) defect pyrochlore systems. The variation of the line width with the spinning speed in the two systems points towards the presence of motions with different time scales. We conclude that the mechanism of conduction in both the compounds are similar except that the proton hopping in hydrated form is assisted by the water of hydration.

Differences in the glass-forming ability of rapidly solidified and mechanically alloyed Ti-Ni-Cu alloys

Melt spinning of Ti50Ni50 ? xCux (x = 10, 25, 40) alloys showed that the glass-forming ability is good for Cu-rich compositions and poor for Ni-rich compositions. The results of mechanical alloying experiments in the same system showed a reverse trend as far as the glass-forming ability is concerned. These contradictory results are explained in the light of thermodynamic and kinetic considerations. Crystallization results of the melt spun alloys are also presented.

Effect of Alkyl Chain Arrangement on Conformation and Dynamics in a Surfactant Intercalated Layered Double Hydroxide: Spectroscopic Measurements and MD Simulations

The anionic surfactant dodecyl sulfate (DDS) has been intercalated in an Mg-Al layered double hydroxide (LDH). Monolayer and bilayer arrangements of the alkyl chains of the intercalated surfactant can be engineered by tuning the Al/Mg ratio of the LDH. In both arrangements the anionic headgroup of the surfactant is tethered to the LDH sheets, and consequently translational mobility of the chains is absent. The degrees of freedom of the confined alkyl chains are restricted to changes in conformation. The effects of the arrangement of the intercalated surfactant chains on conformational order and dynamics have been,investigated by spectroscopic measurements and molecular dynamics simulations. Infrared, Raman, and C-13 NMR spectroscopies were used to investigate conformation of the alkyl chains in the monolayer and bilayer arrangements and variable contact time cross-polarization magic angle spinning (VCT CPMAS) NMR measurements to probe molecular motion. The alkyl chains in the monolayer arrangement of the intercalated DDS chains showed considerably greater conformational disorder and faster dynamics as compared to chains in the bilayer arrangement, in spite of the fact that the volume available per chain in the monolayer is smaller than that in the bilayer. Atomistic MD simulations of the two arrangements of the intercalated surfactant were carried out using an isothermal-isobaric ensemble. The simulations are able to reproduce the essential results of the experiment-greater conformational disorder and faster dynamics for the alkyl chains in the monolayer arrangement of the intercalated surfactant. The MD simulations show that these results are a consequence of the fact that the nature of conformational disorder in the two arrangements is different. In the monolayer arrangement the alkyl chains can sustain isolated gauche defects, whereas in the bilayer arrangement gauche conformers occur only as part of a kink a gauche(+) trans gauche(-) sequence.

Water Modeling Study Of The Jet Characteristics In A Continuous-Casting Mold

The jet characteristics and the fluid flow pattern in a continuous slab caster have been studied using a water model. The fluid jet is studied under free fall and submerged discharge conditions. In the latter case, the jet was followed by dye-injection technique and image analyser was used to find out the effect of nozzle parameters on jet-spread angle, jet-discharge angle and the volume entrainment by the jet. All free-fall jets with nozzle port angle zero and upward are found to be spinning. Some of the free-fall jets with downward nozzle-port angle are found to be spinning and rest are smooth. The spinning direction of the jets are found to change with time. The well depth, port diameter and the inner diameter of the nozzle have a clear effect on the free-fall jets with downward port angle. The jet-spread angle is found to be about 17-degrees for smooth jets. The spread angle for spinning jet increases as the nozzle-port angle is increased from downward 25 to upward 15-degrees. The jet-discharge angle is always downward even when the nozzle-discharge ports are angled upward. The extent of volume entrainment by the spinning jet is higher and it increases as the nozzle-port angle is increased from 25 downward to 15-degrees upward.

Nanocomposite microstructure in a melt spun Al-Cu-Zr alloy

Rapid solidification of a ternary Al-Cu-Zr alloy results in a nanocomposite microstructure. In this study, melt spinning a Al82Cu15Zr3 alloy has resulted in the combined occurrence of, (a) 0.5 mu m sized grains of Al solid solution and (b) fine grains (10-20 nm) of intermetallic Al2Cu (theta) and alpha-Al, along side each other. The larger alpha-Al grains contain nanometric GP zones, with the Zr addition resulting in a grain refinement. In the other type of microstructure Zr promotes simultaneous nucleation of nanosized grains of the two equilibrium phases, Al2Cu and alpha-Al. Both these lead to a very high hardness of similar to 540 VHN for this alloy and can be used as a candidate for a high strength alloy with good ductility at a low strain rate.

Microstructural evolution and giant magnetoresistance in melt spun and annealed Cu-85(FeCo)(15) alloy

Granular alloys of Cu with FeCo were prepared by the melt-spinning technique. The alloy was characterized by x-ray, transmission electron microscopy, vibrating sample magnetometer, and magnetoresistance measurements. The alloys were heat treated for different temperatures to optimize the magnetoresistance properties. Structural characterization reveals that the FeCo phase initially precipitates out as fcc and later transforms to the bcc structure by martensitic transformation. It is seen that the trend in the magnetoresistance properties is different for the measurements carried out at room temperature and 4.2 K. This has been attributed to the transformation of fine fcc precipitates to the bcc structure during the low temperature measurements. It is seen that the presence of fine particles causes an increase in the field for saturation and is not suitable for applications where moderate field giant magnetoresistance is required. (C) 1999 American Institute of Physics. [S0021-8979(99)08317-6].

Studies of ternary Li2SO4-Li2O-P2O5 glasses

Glasses in a wide range of compositions in the ternary system xLi(2)SO(4-y)Li(2)O-zP(2)O(5) where x ranges from 0 to 30 mol%, y ranges from 35 to 55 mol% and z ranges from 25 to 50 mol% have been prepared and their properties measured using infra-red, Raman, and P-31 magic angle spinning nuclear magnetic resonance spectroscopic techniques. We conclude that a random close packing of phosphate and sulphate ions which also leads to formation of connected voids in the structure is consistent with our data. There is also evidence for formation of condensed sulphate-phosphate species in the liquid which may be retained in the glass structure. (C) 1999 Elsevier Science B.V. All rights reserved.

Biopolymers in nanopores: challenges and opportunities

We review the current status of various aspects of biopolymer translocation through nanopores and the challenges and opportunities it offers. Much of the interest generated by nanopores arises from their potential application to third-generation cheap and fast genome sequencing. Although the ultimate goal of single-nucleotide identification has not yet been reached, great advances have been made both from a fundamental and an applied point of view, particularly in controlling the translocation time, fabricating various kinds of synthetic pores or genetically engineering protein nanopores with tailored properties, and in devising methods (used separately or in combination) aimed at discriminating nucleotides based either on ionic or transverse electron currents, optical readout signatures, or on the capabilities of the cellular machinery. Recently, exciting new applications have emerged, for the detection of specific proteins and toxins (stochastic biosensors), and for the study of protein folding pathways and binding constants of protein-protein and protein-DNA complexes. The combined use of nanopores and advanced micromanipulation techniques involving optical/magnetic tweezers with high spatial resolution offers unique opportunities for improving the basic understanding of the physical behavior of biomolecules in confined geometries, with implications for the control of crucial biological processes such as protein import and protein denaturation. We highlight the key works in these areas along with future prospects. Finally, we review theoretical and simulation studies aimed at improving fundamental understanding of the complex microscopic mechanisms involved in the translocation process. Such understanding is a pre-requisite to fruitful application of nanopore technology in high-throughput devices for molecular biomedical diagnostics.

Icosahedral quasicrystalline and hexagonal approximant phases in the Al-Mn-Be alloy system

We report the formation of a primitive icosahedral quasicrystal with increased stability in Al Mn-Be alloys close to the compound Al15Mn13Be2, by melt spinning and injection casting. The crystal structure of this compound was unknown. We show that in as-cast as well as heat treated condition the intermetallic phase H1 has a hexagonal structure with lattice parameters a = 1.2295 run and c = 2.4634 nm. The space group is P6(3)/mmc In the injection-cast samples, the quasicrystal coexists with another closely related hexagonal phase H2 with a = 1.2295 nm and c = 1.2317 nm with a possible space group of P6/mmm. This phase exhibits specific orientation relationships with the icosahedral quasicrystal given by [0001](hex)//2f(QC) and [01 (1) over bar0](hex)//5f(QC) where 2f(QC) and 5f(QC) represent twofold and fivefold axes respectively. Electron diffraction patterns from both phases exhibit a close resemblance to the quasicrystalline phase. It is shown that the H1 phase is closely related to mu-Al4Mn with the same e parameter while the a parameter is reduced by tau. Following Kreiner and Franzen, it is postulated that both structures (H1 and H2) can be understood by a simple hexagonal packing of I13 clusters.

Effect of annealing temperature on electrical and nano-structural properties of sol-gel derived ZnO thin films

Zinc oxide (ZnO) thin films have been prepared on silicon substrates by sol-gel spin coating technique with spinning speed of 3,000 rpm. The films were annealed at different temperatures from 200 to 500 A degrees C and found that ZnO films exhibit different nanostructures at different annealing temperatures. The X-ray diffraction (XRD) results showed that the ZnO films convert from amorphous to polycrystalline phase after annealing at 400 A degrees C. The metal oxide semiconductor (MOS) capacitors were fabricated using ZnO films deposited on pre-cleaned silicon (100) substrates and electrical properties such as current versus voltage (I-V) and capacitance versus voltage (C-V) characteristics were studied. The electrical resistivity decreased with increasing annealing temperature. The oxide capacitance was measured at different annealing temperatures and different signal frequencies. The dielectric constant and the loss factor (tan delta) were increased with increase of annealing temperature.

Conformational changes of the chaperone SecB upon binding to a model substrate - bovine pancreatic trypsin inhibitor (BPTI)

SecB is a homotetrameric cytosolic chaperone that forms part of the protein translocation machinery in E. coli. Due to SecB, nascent polypeptides are maintained in an unfolded translocation-competent state devoid of tertiary structure and thus are guided to the translocon. In vitro SecB rapidly binds to a variety of ligands in a non-native state. We have previously investigated the bound state conformation of the model substrate bovine pancreatic trypsin inhibitor (BPTI) as well as the conformation of SecB itself by using proximity relationships based on site-directed spin labeling and pyrene fluorescence methods. It was shown that SecB undergoes a conformational change during the process of substrate binding. Here, we generated SecB mutants containing but a single cysteine per subunit or an exposed highly reactive new cysteine after removal of the nearby intrinsic cysteines. Quantitative spin labeling was achieved with the methanethiosulfonate spin label (MTS) at positions C97 or E90C, respectively. Highfield (W-band) electron paramagnetic resonance (EPR) measurements revealed that with BPTI present the spin labels are exposed to a more polar/hydrophilic environment. Nanoscale distance measurements with double electron-electron resonance (DEER) were in excellent agreement with distances obtained by molecular modeling. Binding of BPTI also led to a slight change in distances between labels at C97 but not at E90C. While the shorter distance in the tetramer increased, the larger diagonal distance decreased. These findings can be explained by a widening of the tetrameric structure upon substrate binding much like the opening of two pairs of scissors.

Automatic Compilation of MATLAB Programs for Synergistic Execution on Heterogeneous Processors

MATLAB is an array language, initially popular for rapid prototyping, but is now being increasingly used to develop production code for numerical and scientific applications. Typical MATLAB programs have abundant data parallelism. These programs also have control flow dominated scalar regions that have an impact on the program's execution time. Today's computer systems have tremendous computing power in the form of traditional CPU cores and throughput oriented accelerators such as graphics processing units(GPUs). Thus, an approach that maps the control flow dominated regions to the CPU and the data parallel regions to the GPU can significantly improve program performance. In this paper, we present the design and implementation of MEGHA, a compiler that automatically compiles MATLAB programs to enable synergistic execution on heterogeneous processors. Our solution is fully automated and does not require programmer input for identifying data parallel regions. We propose a set of compiler optimizations tailored for MATLAB. Our compiler identifies data parallel regions of the program and composes them into kernels. The problem of combining statements into kernels is formulated as a constrained graph clustering problem. Heuristics are presented to map identified kernels to either the CPU or GPU so that kernel execution on the CPU and the GPU happens synergistically and the amount of data transfer needed is minimized. In order to ensure required data movement for dependencies across basic blocks, we propose a data flow analysis and edge splitting strategy. Thus our compiler automatically handles composition of kernels, mapping of kernels to CPU and GPU, scheduling and insertion of required data transfer. The proposed compiler was implemented and experimental evaluation using a set of MATLAB benchmarks shows that our approach achieves a geometric mean speedup of 19.8X for data parallel benchmarks over native execution of MATLAB.

Scalable Context-Sensitive Points-To Analysis Using Multi-Dimensional Bloom Filters

Context-sensitive points-to analysis is critical for several program optimizations. However, as the number of contexts grows exponentially, storage requirements for the analysis increase tremendously for large programs, making the analysis non-scalable. We propose a scalable flow-insensitive context-sensitive inclusion-based points-to analysis that uses a specially designed multi-dimensional bloom filter to store the points-to information. Two key observations motivate our proposal: (i) points-to information (between pointer-object and between pointer-pointer) is sparse, and (ii) moving from an exact to an approximate representation of points-to information only leads to reduced precision without affecting correctness of the (may-points-to) analysis. By using an approximate representation a multi-dimensional bloom filter can significantly reduce the memory requirements with a probabilistic bound on loss in precision. Experimental evaluation on SPEC 2000 benchmarks and two large open source programs reveals that with an average storage requirement of 4MB, our approach achieves almost the same precision (98.6%) as the exact implementation. By increasing the average memory to 27MB, it achieves precision upto 99.7% for these benchmarks. Using Mod/Ref analysis as the client, we find that the client analysis is not affected that often even when there is some loss of precision in the points-to representation. We find that the NoModRef percentage is within 2% of the exact analysis while requiring 4MB (maximum 15MB) memory and less than 4 minutes on average for the points-to analysis. Another major advantage of our technique is that it allows to trade off precision for memory usage of the analysis.

Base excision and nucleotide excision repair pathways in mycobacteria

About a third of the human population is estimated to be infected with Mycobacterium tuberculosis. The bacterium displays an excellent adaptability to survive within the host macrophages. As the reactive environment of macrophages is capable of inducing DNA damage, the ability of the pathogen to safeguard its DNA against the damage is of paramount significance for its survival within the host. Analysis of the genome sequence has provided important insights into the DNA repair machinery of the pathogen, and the studies on DNA repair in mycobacteria have gained momentum in the past few years. The studies have revealed considerable differences in the mycobacterial DNA repair machinery when compared with those of the other bacteria. This review article focuses especially on the aspects of base excision, and nucleotide excision repair pathways in mycobacteria. (C) 2011 Elsevier Ltd. All rights reserved.