Neural networks for estimating the tool path length in concurrent engineering applications

This paper deals with the development of a neural computing system that can predict the cutting tool path length for milling an arbitrary pocket defined within the domain of a product design, in a computer numerically controlled (CNC) setting. Existing computer aided design and manufacturing systems (CAD/CAM) consume significant amounts of time in terms of data entry pertaining to the geometries and subsequent modifications to them. In the concurrent engineering environment, where even the designer needs information from the CAD/CAM systems, such time-consuming processes can be expensive. To alleviate this problem, a neural network system can be used to estimate machining time by predicting cost-dependent variables such as tool path length for the pocket milling operation. Pockets are characterized and classified into various groups. A randomized design is described so that the training samples that have been chosen represent the domain evenly. An appropriate network was built and trained with the sample pocket geometries. The analysis of the performance of the system in terms of tool path length prediction for new pocket geometries is presented.     

Application of the phase extension method in virus crystallography

The procedure for phase extension (PX) involves gradually extending the initial phases from low resolution (e.g. ～8?Å) to the high-resolution limit of a diffraction data set. Structural redundancy present in the viral capsids that display icosahedral symmetry results in a high degree of non-crystallographic symmetry (NCS), which in turn translates into higher phasing power and is critical for improving and extending phases to higher resolution. Greater completeness of the diffraction data and determination of a molecular replacement solution, which entails accurately identifying the virus particle orientation(s) and position(s), are important for the smooth progression of the PX procedure. In addition, proper definition of a molecular mask (envelope) around the NCS-asymmetric unit has been found to be important for the success of density modification procedures, such as density averaging and solvent flattening. Regardless of the degree of NCS, the PX method appears to work well in all space groups, provided an accurate molecular mask is used along with reasonable initial phases. However, in the cases with space group P1, in addition to requiring a molecular mask, starting the PX at a higher resolution (e.g. 6?Å) overcame the previously reported problems due to Babinet phases and phase flipping errors.     

Structure and Properties of Nano-Scale Oxide-Dispersed Iron

Bulk samples of pure iron and yttria dispersed iron with and without titanium (i.e., Fe, Fe-Y₂O₃, and Fe-Y₂O₃-Ti) were prepared by hot extrusion of high-energy ball-milled powders. An examination of the microstructure using TEM revealed that the addition of titanium resulted in the reduction of the dispersoid size with a concomitant increase in the volume fraction of the dispersoids. As a result, Fe-Y₂O₃-Ti exhibited a substantial increase in hardness and tensile properties as compared to Fe and Fe-Y₂O₃. The higher hardness and strength of Fe-Y₂O₃-Ti is shown to be due to the presence of finer and higher number density of Y-Ti-O complex oxides. Dynamic strain aging in the temperature range of 423 K to 573 K (150 °C to 300 °C) was observed in all the compositions studied.     

High-Valent Iron-Oxo and -Nitrido Complexes: Bonding and Reactivity

Multiple-bonded iron-oxo and -nitrido species have been identified or proposed as key intermediates in a range of important chemical transformations. The reported model complexes feature various coordination geometries and distinct electronic structures, and therefore exhibit diverse reactivity. The present contribution highlights the synergy from both experimental and theoretical standpoints to elucidate their different bonding situations and delineate their common mechanistic features in hydrogen-atom abstraction processes. Our analysis reveals that a radical centered on the abstracting atom E (E=O, N), which is generated via homolysis of covalent Fe−E bonds upon approaching the transition state, is an intrinsic C−H cleaving agent. The iron-oxo species is predicted to be more reactive than its nitride congener, in general, because the O−H bond formed in the H-atom transfer process is often stronger than the corresponding N−H bond.     

Identification of Natural Products as Potential Pharmacological Chaperones for Protein Misfolding Diseases

Defective protein folding and accumulation of misfolded proteins is associated with neurodegenerative, cardiovascular, secretory, and metabolic disorders. Efforts are being made to identify small-molecule modulators or structural-correctors for conformationally destabilized proteins implicated in various protein aggregation diseases. Using a metastable-reporter-based primary screen, we evaluated pharmacological chaperone activity of a diverse class of natural products. We found that a flavonoid glycoside ( C-10 , chrysoeriol-7-O-β-D-glucopyranoside) stabilizes metastable proteins, prevents its aggregation, and remodels the oligomers into protease-sensitive species. Data was corroborated with additional secondary screen with disease-specific pathogenic protein. In vitro and cell-based experiments showed that C-10 inhibits α-synuclein aggregation which is implicated in synucleinopathies-related neurodegeneration. C-10 interferes in its structural transition into β-sheeted fibrils and mitigates α-synuclein aggregation-associated cytotoxic effects. Computational modeling suggests that C-10 binds to unique sites in α-synuclein which may interfere in its aggregation amplification. These findings open an avenue for comprehensive SAR development for flavonoid glycosides as pharmacological chaperones for metastable and aggregation-prone proteins implicated in protein conformational diseases.     

Remote sensing and GIS for locating favourable zones of lead-zinc-copper mineralization in Rajpura-Dariba area,Rajasthan, India

This paper reports the results of a pilot study carried out in RajpuraDariba area, Rajasthan, for locating favourable zones of lead-zinc-copper (Pb-Zn-Cu) mineralization using remote sensing, Geographical Information System (GIS) and geostatistical modelling techniques. Remotely sensed data, both aerial and satellite, were used to update the existing geological map. ATLAS GIS software and multivariate geostatistical techniques were used to analyse and integrate different types of geological and geophysical datasets. The Favourability Index (FI) maps prepared during this study show the occurrence of three favourable zones for Pb-Zn-Cu mineralization. They are: (i) around and north of Rawan ka Khera; (ii) isolated spots between Ruppura and Bhupalsagar; and (iii) north of Dhani. Selective geochemical sampling and resistivity profiling carried out in these favourable zones indicated the presence of geochemical anomalies (anomalous concentrations of Zn and Cu) and low/moderate resistivity zones, respectively. Recent drilling carried out by the Department of Mines and Geology (DMG), Rajasthan, at about 2.5 km north of Rawan ka Khera (one of the predicted favourable zones) indicated evidence of Cu mineralization at a depth of about 70 m.     

Synthesis,Structural, and Magnetic Properties of Nanocrystalline Ti 0.95Co0.05O2-Diluted Magnetic Semiconductors

With a view to investigate the influence of nanometric size on the structural, surface, and magnetic properties of nanocrystalline Ti_0.95Co_0.05O₂-diluted magnetic semiconductors, prepared by a novel simple controllable peroxide-assisted reflux chemical route followed by annealing at different temperatures, a systematic investigation has been undertaken. Structural characterizations such as X-ray diffraction followed by Rietveld refinement, electron diffraction pattern, Fourier transform infrared, Raman scattering, and X-ray photoelectron spectroscopy (XPS) measurements have shown anatase phase formation in nanocrystalline Ti_0.95Co_0.05O₂ without any additional impurity phases. The modified reflux chemical route was effective in obtaining pure phase Ti_0.95Co_0.05O₂ nanoparticles. Surface morphological investigations by using transmission electron microscopy and atomic force microscopy measurements showed the predominant effect of random distribution of nanoparticles on the aggregation behavior and local microstructural changes. The deconvoluted XPS core level Co 2p spectral study manifested the oxidation state of Co as + 2 and is found to be stable with varying particle size and annealing temperature. The ferromagnetic behavior was investigated by vibrating sample magnetometer, magnetic force microscopy, and electron spin resonance measurements. These magnetization studies showed all the samples are ferromagnetic at room temperature without any magnetic clusters. The correlation between structure, surface condition of the nanoparticles and local electronic interactions, and magnetization of the samples was analyzed and explored the origin of ferromagnetism.