Anharmonic Effects in Germanium

A precise X-ray investigation is carried out to probe the lowest-order anharmonic contribution of the atomic potential of the germanium atom. A total number of 1052 reflections (h + k + l = 4n and 4n +/- 1) are precisely measured at room temperature using a spherical single crystal of germanium and using a Nonius CAD-4 X-ray diffractometer with crystal monochromatized MoKalpha radiation. A least-square refinement program is used to refine the harmonic and anharmonic thermal parameters of the crystal. The refinement gives beta(Ge) = (-0.749 +/- 1.79) x 10-(16) J nm-3 with B(Ge) = (0.528 +/- 0.004) x 10(-2) nm2. The reliability index (R) amounts to 1.71% for germanium.

On the anharmonic vibrations in crystalline silicon

Using a total of 1052 Bragg reflections of silicon, an X-ray investigation has been carried out to deduce the anharmonic thermal parameter beta, apart from the estimation of the harmonic contribution of the thermal vibration at room temperature. Reflections of type h + k + l = 4n, and 4n +/- 1 were used to estimate these parameters using MoKalpha radiation and a Nonius CAD-4 X-ray diffractometer. We obtain B(Si) = 0.451 (0.008) angstrom2 and beta(Si) = 0.279(2.630) eV angstrom-3 with R = 3.12%. The present B and beta values are in very good agreement with the earlier studies.

Use of Vertex Index in Structure-Activity Analysis and Design of Molecules

The last few decades have witnessed application of graph theory and topological indices derived from molecular graph in structure-activity analysis. Such applications are based on regression and various multivariate analyses. Most of the topological indices are computed for the whole molecule and used as descriptors for explaining properties/activities of chemical compounds. However, some substructural descriptors in the form of topological distance based vertex indices have been found to be useful in identifying activity related substructures and in predicting pharmacological and toxicological activities of bioactive compounds. Another important aspect of drug discovery e. g. designing novel pharmaceutical candidates could also be done from the distance distribution associated with such vertex indices. In this article, we will review the development and applications of this approach both in activity prediction as well as in designing novel compounds.

Analysing modifica-tions in the synthesis of multiple state mechanical devices using configuration space and topology graphs

Automated synthesis of mechanical designs is an important step towards the development of an intelligent CAD system. Research into methods for supporting conceptual design using automated synthesis has attracted much attention in the past decades. In our research, ten experimental studies are conducted to find out how designers synthesize solution concepts for multi-state mechanical devices. The designers are asked to think aloud, while carrying out the synthesis. These design synthesis processes are video recorded. It has been found that modification of kinematic pairs and mechanisms is the major activity carried out by all the designers. This paper presents an analysis of these synthesis processes using configuration space and topology graph to identify and classify the types of modifications that take place. Understanding of these modification processes and the context in which they happened is crucial to develop a system for supporting design synthesis of multiple state mechanical devices that is capable of creating a comprehensive variety of solution alternatives.

Classification, representation, and automatic extraction of deformation features in sheet metal parts

This paper presents classification, representation and extraction of deformation features in sheet-metal parts. The thickness is constant for these shape features and hence these are also referred to as constant thickness features. The deformation feature is represented as a set of faces with a characteristic arrangement among the faces. Deformation of the base-sheet or forming of material creates Bends and Walls with respect to a base-sheet or a reference plane. These are referred to as Basic Deformation Features (BDFs). Compound deformation features having two or more BDFs are defined as characteristic combinations of Bends and Walls and represented as a graph called Basic Deformation Features Graph (BDFG). The graph, therefore, represents a compound deformation feature uniquely. The characteristic arrangement of the faces and type of bends belonging to the feature decide the type and nature of the deformation feature. Algorithms have been developed to extract and identify deformation features from a CAD model of sheet-metal parts. The proposed algorithm does not require folding and unfolding of the part as intermediate steps to recognize deformation features. Representations of typical features are illustrated and results of extracting these deformation features from typical sheet metal parts are presented and discussed. (C) 2013 Elsevier Ltd. All rights reserved.

Morphological Effects of G-Quadruplex Stabilization Using a Small Molecule in Zebrafish

Zebrafish (Danio rerio) embryos are transparent and advantageous for studying early developmental changes due to ex utero development, making them an appropriate model for studying gene expression changes as a result of molecular targeting. Zebrafish embryos were injected with a previously reported G-quadruplex selective ligand, and the phenotypic changes were recorded. We report marked discrepancies in the development of intersegmental vessels. In silico analysis determined that the putative G-quadruplex motif occur in the upstream promoter region of the Cdh5 (N-cadherin) gene. A real-time polymerase chain reaction-based investigation indicated that in zebrafish, CDH-2 (ZN-cad) was significantly downregulated in the ligand-treated embryos. Biophysical characterization of the interaction of the ligand with the G-quadruplex motif found in this promoter yielded strong binding and stabilization of the G-quadruplex with this ligand. Hence, we report for the first time the phenotypic impact of G-quadruplex targeting with a ligand in a vertebrate organism. This study has unveiled not only G-quadruplex targeting in non-human animal species but also the potential that G-quadruplexes can provide a ready tool for understanding the phenotypic effects of targeting certain important genes involved in differentiation and developmental processes in a living eukaryotic organism.

A Short Review on Lu-Hf Isotope System in Zircon: Implications for Crustal Evolution

Zircon has been recognized as the unaltered part of the Earth's history which preserves nearly 4 billion year record of earth's evolution. Zircon preserves igneous and metamorphic processes during its formation and remains unaffected by sedimentary processes and crustal recycling. U-Pb and Lu-Hf in zircon work as geochronometer and geochemical tracer respectively. Zircon provide valuable information about the source composition of the rocks and the intrinsic details of an unseen crust-mantle processes. The world wide data of U-Pb and Lu-Hf isotope systems in zircon reveal crustal evolution through geological history. Moreover, the U-Pb age pattern of zircons show distinct peaks attributed to preservation of crustal rocks or mountain building during supercontinent assembly. The histogram of continental crust preservation shows that nearly one-third of continental crust was formed during the Archean, almost 20% was formed during Paleoproterozoic and 14% in last 400 Ma.