Determination of dislocation densities in HCP metals from X-ray diffraction line-broadening analysis

X-Ray diffraction (XRD) line-broadening analysis has been performed on highly textured Zr-2.5Nb specimens which had been deformed in tensile tests to produce well-controlled dislocation structures. An iterative deconvolution method has been applied to extract the broadening function for the material, using as standards, a Zr single crystal and a 0 pct deformed specimen. In both cases, for specific tensile tests, a significant contribution to the basal line braodening was observed, which was clearly not directly related to the dislocation structure generated by the deformation, i.e., so-called c-component dislocations having a component of their Burgers vectors perpendicular to the basal plane. Calculations showed that the extent of basal line broadening cannot be attributed to the secondary effect of strain from a-type dislocations, i.e., dislocations with Burgers vectors parallel with the basal plane. It is concluded that most of the line broadening observed was the result of intergranular strain distributions. These distributions are most prominent for grains oriented with their c-axes perpendicular to the tensile-deformation axis and resulted in basal-plane line broadening even when there were few, if any, c-component dislocations present. This article is based on a presentation made in the symposium entitled “Defect Properties and Mechanical Behavior of HCP Metals and Alloys” at the TMS Annual Meeting, February 11–15, 2001, in New Orleans, Louisiana, under the auspices of the following ASM committees: Materials Science and Critical Technology Sector, Structural Materials Division, Electronic, Magnetic & Photonic Materials Division, Chemistry & Physics of Materials Committee, Joint Nuclear Materials Committee, and Titanium Committee.     

JaTS: a fully portable seismic tomography software based on Fresnel wavepaths and a probabilistic reconstruction approach

JaTS, a Java 2D seismic tomography software, is presented. It implements original algorithms achieving optimal accuracy with reasonable computing costs. A second-order Fast Marching Method (FMM) is used for solving the eikonal equation, therefore enabling a fast and robust computation of seismic traveltimes between sources and receivers. The wavepaths are materialized by Fresnel volumes rather than by conventional rays. This approach accounts for complex velocity models and has the advantage of considering the effects of the wave frequency in the velocity model resolution. The model is computed by a Simultaneous Iterative Reconstruction Technique (SIRT) which has been reformulated to integrate Fresnel wavepaths by using a probabilistic approach. In addition, various utilities are implemented, such as a tapering filter, used to decrease artifact effects occurring in the vicinity of the sources and receivers. The software also offers the possibility of reconstructing the velocity field on a grid larger than the one used for the wave propagation computation. This contributes to stabilize the estimated values. All of the seismic processing tools have been integrated with a user-friendly graphical interface. JaTS represents a tightly integrated tool suite that supports the entire process of importing the SG2 field records, first-break picking, forward modeling and velocity-field computing across multiple platforms.     

A methodology for assessing gamebird use of short rotation coppice

Gamebirds provide a considerable incentive to plant and manage new woodlands. The supplementary income thus generated can improve their overall value. Other studies suggest that Short Rotation Coppice (SRC) crops may provide an attractive habitat for some gamebird species and could increase the value of the crop. To investigate this, the use by pheasants and partridge of different types of SRC at one site was assessed.

A method using sand quadrats to record gamebird footprints and hence relative use was developed. Pheasant footprints were recorded more frequently in the quadrats alongside the willow coppice, whereas partridge footprints occurred more frequently alongside the poplar coppice. Footprint analysis offers a reliable method of investigating how gamebirds use different types of SRC within small areas. The results are considered in terms of the placement of short rotation coppice plantations in the landscape to improve their ecological design.     

The additivity of substrate fragments in enzyme-ligand binding

BACKGROUND: Enzymes have evolved to recognise their target substrates with exquisite selectivity and specificity. Whether fragments of the substrate--perhaps never available to the evolving enzyme--are bound in the same manner as the parent substrate addresses the fundamental basis of specificity. An understanding of the relative contributions of individual portions of ligand molecules to the enzyme-binding interaction may offer considerable insight into the principles of substrate recognition. RESULTS: We report 12 crystal structures of Escherichia coli thymidylate synthase in complexes with available fragments of the substrate (dUMP), both with and without the presence of a cofactor analogue. The structures display considerable fidelity of binding mode and interactions. These complexes reveal several interesting features: the cofactor analogue enhances the localisation of substrate and substrate fragments near the reactive thiol; the ribose moiety reduces local disorder through additional specific enzyme-ligand interactions; the pyrimidine has multiple roles, ranging from stereospecificity to mechanistic competence; and the glycosidic linkage has an important role in the formation of a covalent attachment between substrate and enzyme. CONCLUSIONS: The requirements of ligand-protein binding can be understood in terms of the binding of separate fragments of the ligand. Fragments which are subsystems of the natural substrate for the enzyme confer specific contributions to the binding affinity, orientation or electrostatics of the enzymatic mechanism. This ligand-binding analysis provides a complementary method to the more prevalent approaches utilising site-directed mutagenesis. In addition, these observations suggest a modular approach for rational drug design utilising chemical fragments.     

SPARC deficiency leads to early-onset cataractogenesis

PURPOSE: To determine the role of SPARC (secreted protein, acidic, and rich in cysteine) in cataractogenesis by examining mice deficient in a matricellular protein SPARC. METHODS: Mice were rendered SPARC-deficient by a targeted disruption of the gene. Slit-lamp microscopy and histology were used to examine the eyes of SPARC-null and wild-type mice from birth to 14 months of age. RESULTS: SPARC-null mice developed opacities in the posterior cortex of the eye as early as 1.5 months after birth. The diffuse cataracts appeared to progress toward the anterior cortex and reached maturity in many animals by 3.5 months of age. Early stages of cataractogenesis in SPARC-null mice included inhibition of normal lens fiber cell differentiation, degeneration of fiber cells, vacuole formation at the equator, and liquefaction of the cortex. No cataracts were detected in wild-type mice up to the age of 8 months. CONCLUSIONS: The early onset of cataracts in SPARC-null mice establishes that the gene is essential to the maintenance of lens transparency.     

Sidechain liquid crystal polymers

Research has continued in the field sidechain liquid crystal polymers over recent years, but it is becoming clearer that this research is being directed away from the traditional technology areas of electro-optic devices and researchers are developing new and exciting applications for this novel state of matter.     

Flow measurements in sewers based on image analysis: automatic flow velocity algorithm

Discharges of combined sewer overflows (CSOs) and stormwater are recognized as an important source of environmental contamination. However, the harsh sewer environment and particular hydraulic conditions during rain events reduce the reliability of traditional flow measurement probes. An in situ system for sewer water flow monitoring based on video images was evaluated. Algorithms to determine water velocities were developed based on image-processing techniques. The image-based water velocity algorithm identifies surface features and measures their positions with respect to real world coordinates. A web-based user interface and a three-tier system architecture enable remote configuration of the cameras and the image-processing algorithms in order to calculate automatically flow velocity on-line. Results of investigations conducted in a CSO are presented. The system was found to measure reliably water velocities, thereby providing the means to understand particular hydraulic behaviors.     

New polymer/steel solution for automotive applications

Dry and wet steel/polymer adhesion was investigated using pull-off test and dielectric measurements. The influence of the composition of a hexafluorotitanic acid based surface treatment (Patent WO9607772A1) was also studied. It was noticed that when manganese or organic phase was missing from surface treatment, breaking force level decreases and steel surface was not protected from water effects. After ageing and drying, a complete recovery in breaking force was noticed except for treatment without the organic phase.     

Reversed-phase high-performance liquid chromatography combined with on-line UV diode array, FT infrared, and 1H nuclear magnetic resonance spectroscopy and time-of-flight mass spectrometry: application to a mixture of nonsteroidal antiinflammatory drugs

A prototype multiply hyphenated system has been applied to the analysis of a mixture of nonsteroidal antiinflammatory drugs separated by reversed-phase HPLC. Characterization of the model NSAIDs was achieved via a combination of diode array UV, 1H NMR, FT-IR spectroscopy, and time-of-flight mass spectrometry. This combination of spectrometers allowed the collection of UV, 1H NMR, IR, and mass spectra together with atomic composition data enabling almost complete structural characterization to be performed.     

Inactivity of N229A thymidylate synthase due to water-mediated effects: isolating a late stage in methyl transfer

Mutation of thymidylate synthase N229(177) to alanine results in an essentially inactive enzyme, yet it leads to formation of a stable ternary complex. The kinetics of N229(177)A show that kcat for Escherichia coli is reduced by 200-fold while the Km for dUMP is increased 200-fold and the Km for folate increased by tenfold versus the wild-type enzyme. The crystal structures of N229(177)A in complex with dUMP and CB3717, and in complex with dUMP alone are determined at 2.4 A, and 2.5 A resolution. These structures identify the covalently bound ternary complex and show how N229(177)A traps an intermediate, and so becomes inactive in a later step of the reaction. Since the smaller alanine side-chain at N229(177)A does not directly sterically impair binding of ligands, the structures implicate, and place quantitative limits on the involvement of the structured water network in the active site of thymidylate synthase in both catalysis and in determining the binding affinity for dUMP (in contrast, the N229(177)V mutation in Lactobacillus casei has minimal effect on activity).