Evidence for O-H.cntdot..cntdot..cntdot.C and N-H.cntdot..cntdot..cntdot.C hydrogen bonding in crystalline alkynes, alkenes, and aromatics

Attempts have been made to understand the nature and significance of hydrogen bonds of the type X-H-C (X = 0, N) . These unusual interactions have been discussed recently. Crystallographic studies on 17a-ethynylandrosta- 2,4-dieno[2,3-d]dihydroxazol1-7 8-01 (donazole) provide direct evidence of such an 0-H.0-C interaction. Ab initio computations, IR spectroscopy, and database studies show that these hydrogen bonds, while uncommon, are energetically and structurally significant.

Modelling multiple disulphide loop containing polypeptides by random conformation generation. The test cases of α-conotoxin GI and edothelin I

A general procedure for arriving at 3-D models of disulphiderich olypeptide systems based on the covalent cross-link constraints has been developed. The procedure, which has been coded as a computer program, RANMOD, assigns a large number of random, permitted backbone conformations to the polypeptide and identifies stereochemically acceptable structures as plausible models based on strainless disulphide bridge modelling. Disulphide bond modelling is performed using the procedure MODIP developed earlier, in connection with the choice of suitable sites where disulphide bonds could be engineered in proteins (Sowdhamini,R., Srinivasan,N., Shoichet,B., Santi,D.V., Ramakrishnan,C. and Balaram,P. (1989) Protein Engng, 3, 95-103). The method RANMOD has been tested on small disulphide loops and the structures compared against preferred backbone conformations derived from an analysis of putative disulphide subdatabase and model calculations. RANMOD has been applied to disulphiderich peptides and found to give rise to several stereochemically acceptable structures. The results obtained on the modelling of two test cases, a-conotoxin GI and endothelin I, are presented. Available NMR data suggest that such small systems exhibit conformational heterogeneity in solution. Hence, this approach for obtaining several distinct models is particularly attractive for the study of conformational excursions.

Quantum Threshold Voltage Modeling of Short Channel Quad Gate Silicon Nanowire Transistor

In this paper, a physically based analytical quantum linear threshold voltage model for short channel quad gate MOSFETs is developed. The proposed model, which is suitable for circuit simulation, is based on the analytical solution of 3-D Poisson and 2-D Schrodinger equation. Proposed model is fully validated against the professional numerical device simulator for a wide range of device geometries and also used to analyze the effect of geometry variation on the threshold voltage.

Identification of Local Conformational Similarity in Structurally Variable Regions of Homologous Proteins Using Protein Blocks

Structure comparison tools can be used to align related protein structures to identify structurally conserved and variable regions and to infer functional and evolutionary relationships. While the conserved regions often superimpose well, the variable regions appear non superimposable. Differences in homologous protein structures are thought to be due to evolutionary plasticity to accommodate diverged sequences during evolution. One of the kinds of differences between 3-D structures of homologous proteins is rigid body displacement. A glaring example is not well superimposed equivalent regions of homologous proteins corresponding to a-helical conformation with different spatial orientations. In a rigid body superimposition, these regions would appear variable although they may contain local similarity. Also, due to high spatial deviation in the variable region, one-to-one correspondence at the residue level cannot be determined accurately. Another kind of difference is conformational variability and the most common example is topologically equivalent loops of two homologues but with different conformations. In the current study, we present a refined view of the ``structurally variable'' regions which may contain local similarity obscured in global alignment of homologous protein structures. As structural alphabet is able to describe local structures of proteins precisely through Protein Blocks approach, conformational similarity has been identified in a substantial number of `variable' regions in a large data set of protein structural alignments; optimal residue-residue equivalences could be achieved on the basis of Protein Blocks which led to improved local alignments. Also, through an example, we have demonstrated how the additional information on local backbone structures through protein blocks can aid in comparative modeling of a loop region. In addition, understanding on sequence-structure relationships can be enhanced through our approach. This has been illustrated through examples where the equivalent regions in homologous protein structures share sequence similarity to varied extent but do not preserve local structure.

Acoustic performance of hoses - A parametric study

Modeling of wave propagation in hoses, unlike in rigid pipes or waveguides, introduces a coupling between the inside medium, the hose wall, and the outside medium, This alters the axial wave number and thence the corresponding effective speed of sound inside the hose resulting in sound radiation into the outside medium, also called the breakout or shell noise, The existing literature on the subject is such that a hose cannot be integrated into the,whole piping system made up of sections of hoses, pipes, and mufflers to predict the acoustical performance in terms of transmission loss (TL), The present paper seeks to fill this gap, Three one-dimensional coupled wave equations are written to account for the presence of a yielding wall with a finite lumped transverse impedance of the hose material, The resulting wave equation can readily be reduced to a transfer matrix form using an effective wave number for a moving medium in a hose section, Incorporating the effect of fluid loading due to the outside medium also allows prediction of the transverse TL and the breakout noise, Axial TL and transverse TL have been combined into net TL needed by designers, Predictions of the axial as well as transverse TL are shown to compare well with those of a rigorous 3-D analysis using only one-hundredth of the computation time, Finally, results of some parametric studies are reported for engineers involved in the acoustical design of hoses. (C) 1996 Institute of Noise Control Engineering.

Free convection in power-law fluids near a three-dimensional stagnation point

Numerical results are presented for the free-convection boundary-layer equations of the Ostwald de-Waele non-Newtonian power-law type fluids near a three-dimensional (3-D) stagnation point of attachment on an isothermal surface. The existence of dual solutions that are three-dimensional in nature have been verified by means of a numerical procedure. An asymptotic solution for very large Prandtl numbers has also been derived. Solutions are presented for a range of values of the geometric curvature parameter c, the power-law index n, and the Prandtl number Pr.

Origin of carrier-type reversal in Pb-Ge-Se glasses: A detailed thermal, electrical, and structural study

A long-standing and important problem in glass science has been carrier-type reversal (CTR) in semiconducting glasses. This phenomenon is exhibited by Pb-Ge-Se glasses also. It has been addressed here by carrying out detailed electrical, thermal, and spectroscopic investigations. PbxGe42-xSe58 (x = 0-20) glasses were prepared by a two stage melt-quenching process and characterized using x-ray diffraction, high-resolution electron microscropy, and energy dispersive analysis of x-rays. Thermoelectric power and high-pressure electrical resistivity have been measured. IR, Raman, and X-ray adsorption near edge structure spectroscopies have been used for examining the glass structures as well as differential scanning calorimetry (DSC) for studying the thermal properties. A structural model based on the chemical nature of the constituents has been proposed to account for the observed properties of these glasses. Effect of Pb incorporation on local structures and qualitative consequences on the energy band structures of Ge-Se glasses has been considered. The p -->n transition has been attributed to the energetic disposition of the sp(3)d(2) band of Pb atoms, which is located closely above the lone pair band of selenium. This feature makes Pb unique in the context of p -->n transition of chalcogenide glasses. The model can be extended successfully to account for the CTR behavior observed in Bi containing chalcogenide glasses also.

Synthesis of some functionalised isomeric bis(ethylenedithio)tetrathiafulvalene (BEDT-TTF) and dithiophenetetrathiafulvalene (DTTTF) pi-donors

The synthesis of some functionalised isomeric, symmetrical tetrathiafulvalene derivatives containing 4,5-(ethylenedithio)-1,3-dithiole and 4,5-(propylenedithio)-1,3-dithiole units is described. These contain hydroxy, chloro and cyano functionalities (4, 6, 9 and 12). Interestingly, attempted coupling of 4,5-bis(propargylthio)-1,3-dithiole-2-thione 13, to obtain the corresponding TTF, 14 afforded the novel thione, 5-methylthieno[2,3-d]-1,3-dithiole-2-thione 15. Self coupling of thione 15 in the presence of trimethyl phosphite afforded new functionalised dithiophenetetrathiafulvalene 16. The X-ray crysal structures of 4,5-bis(propargyldithio)-1,3-dithiole-2-thione 13 and 5-methylthieno[2,3-d]-1,3-dithiole-2-thione 15 are described. (C) 1997 Elsevier Science Ltd.

Analysis of laminates with ply drops

Thickness tapered laminates obtained by terminating a certain number of plies contain resin-rich areas called ‘resin pockets’ near ply drops, where high stress concentrations exist. Study of the effects of ply drops and resin pockets on the tensile behaviour of tapered laminates considering certain important parameters like taper angle, the number of plies dropped, and the fiber orientation is reported here. Estimation of the tensile strength of tapered laminates necessitates accurate determination of the state of stress near the ply-drop region, which is, in general, three-dimensional (3-D) in nature. Recognising the fact that full 3-D finite-element analysis becomes computationally exorbitant, special layered 3-D finite-element analysis is carried out. Laminates with ply drops along only one direction are analysed to elicit the nature of the local bending effects occurring near the ply drops. Complete 3-D Tsai–Wu criterion considering all the six stress components is used to obtain a quick and comparative assessment of the tensile strength of these laminates. High stress concentration zones are identified and the effects of number of plies dropped at a station and resin pocket geometry are illustrated. The mechanism of load transfer near ply drops and the local bending that occurs are described. Susceptibility of ply drop zones to the onset and subsequent growth of delaminations is also brought out.

Transformations of two-dimensional layered zinc phosphates to three-dimensional and one-dimensional structures

Transformations of the layered zinc phosphates of the compositions [C6N4H22](0.5) [Zn-2 (HPO4)(3)], I, [C3N2H12][Zn-2 (HPO4)(3)], II and [C3N2OH12][Zn-2 (HPO4)(3)], III, containing triethylenetetramine, 1,3-diaminopropane, and 1,3-diamino-2-hydroxypropane, respectively, have been investigated under different conditions. On heating in water, I transforms to a one-dimensional (1-D) ladder and a three-dimensional (3-D) structure, while II gives rise to only a two-dimensional (2-D) layered structure. In the transformation reaction of I with zinc acetate, the same ladder and 3-D structures are obtained along with a tubular layer. Under similar conditions II gives a layered structure formed by the joining of two ladder motifs. III, on the other hand, is essentially unreactive when heated with water and zinc acetate, probably because the presence of the hydroxy group in the amine which hydrogen bonds to the framework. In the presence of piperazine, I, II and III give rise to a four-membered, corner-shared linear chain which is likely to be formed via the ladder structure. In addition, 2-D and 3-D structures derived from the 1-D linear chain or ladder structures are also formed. The primary result from the study is that the layers produce 1-D ladders, which then undergo other transformations. It is noteworthy that in the various transformations carried out, most of the products are single-crystalline.

A lower bound for the hitting set size for combinatorial rectangles and an application

We prove a lower bound of Omega(1/epsilon (m + log(d - a)) where a = [log(m) (1/4epsilon)] for the hitting set size for combinatorial rectangles of volume at least epsilon in [m](d) space, for epsilon is an element of [m(-(d-2)), 2/9] and d > 2. (C) 2002 Elsevier Science B.V. All rights reserved.

Seismic Hazard and Microzonation Studies using Geographic Information System - A Case Study of Bangalore city

Seismic hazard and microzonation of cities enable to characterize the potential seismic areas that need to be taken into account when designing new structures or retrofitting the existing ones. Study of seismic hazard and preparation of geotechnical microzonation maps has been attempted using Geographical Information System (GIS). GIS will provide an effective solution for integrating different layers of information thus providing a useful input for city planning and in particular input to earthquake resistant design of structures in an area. Seismic hazard is the study of expected earthquake ground motions at any point on the earth. Microzonation is the process of sub division of region in to number of zones based on the earthquake effects in the local scale. Seismic microzonation is the process of estimating response of soil layers under earthquake excitation and thus the variation of ground motion characteristic on the ground surface. For the seismic microzonation, geotechnical site characterization need to be assessed at local scale (micro level), which is further used to assess of the site response and liquefaction susceptibility of the sites. Seismotectonic atlas of the area having a radius of 350km around Bangalore has been prepared with all the seismogenic sources and historic earthquake events (a catalogue of about 1400 events since 1906). We have attempted to carryout the site characterization of Bangalore by collating conventional geotechnical boreholes data (about 900 borehole data with depth) and integrated in GIS. 3-D subsurface model of Bangalore prepared using GIS is shown in Figure 1.Further, Shear wave velocity survey based on geophysical method at about 60 locations in the city has been carried out in 220 square Kms area. Site response and local site effects have been evaluated using 1-dimensional ground response analysis. Spatial variability of soil overburden depths, ground surface Peak Ground Acceleration’s(PGA), spectral acceleration for different frequencies, liquefaction susceptibility have been mapped in the 220 sq km area using GIS.ArcInfo software has been used for this purpose. These maps can be used for the city planning and risk & vulnerability studies. Figure 2 shows a map of peak ground acceleration at rock level for Bangalore city. Microtremor experiments were jointly carried out with NGRI scientists at about 55 locations in the city and the predominant frequency of the overburden soil columns were evaluated.

Fully Comprehensive Geometrically Non-Linear Dynamic Analysis of Multi-Body Beam Systems with Elastic Couplings

This paper is concerned with the dynamic analysis of flexible,non-linear multi-body beam systems. The focus is on problems where the strains within each elastic body (beam) remain small. Based on geometrically non-linear elasticity theory, the non-linear 3-D beam problem splits into either a linear or non-linear 2-D analysis of the beam cross-section and a non-linear 1-D analysis along the beam reference line. The splitting of the three-dimensional beam problem into two- and one-dimensional parts, called dimensional reduction,results in a tremendous savings of computational effort relative to the cost of three-dimensional finite element analysis,the only alternative for realistic beams. The analysis of beam-like structures made of laminated composite materials requires a much more complicated methodology. Hence, the analysis procedure based on Variational Asymptotic Method (VAM), a tool to carry out the dimensional reduction, is used here.The analysis methodology can be viewed as a 3-step procedure. First, the sectional properties of beams made of composite materials are determined either based on an asymptotic procedure that involves a 2-D finite element nonlinear analysis of the beam cross-section to capture trapeze effect or using strip-like beam analysis, starting from Classical Laminated Shell Theory (CLST). Second, the dynamic response of non-linear, flexible multi-body beam systems is simulated within the framework of energy-preserving and energy-decaying time integration schemes that provide unconditional stability for non-linear beam systems. Finally,local 3-D responses in the beams are recovered, based on the 1-D responses predicted in the second step. Numerical examples are presented and results from this analysis are compared with those available in the literature.

Geometrically Nonlinear Dynamics of Composite Four-Bar Mechanisms

This work intends to demonstrate the importance of geometrically nonlinear crosssectional analysis of certain composite beam-based four-bar mechanisms in predicting system dynamic characteristics. All component bars of the mechanism are made of fiber reinforced laminates and have thin rectangular cross-sections. They could, in general, be pre-twisted and/or possess initial curvature, either by design or by defect. They are linked to each other by means of revolute joints. We restrict ourselves to linear materials with small strains within each elastic body (beam). Each component of the mechanism is modeled as a beam based on geometrically nonlinear 3-D elasticity theory. The component problems are thus split into 2-D analyses of reference beam cross-sections and nonlinear 1-D analyses along the four beam reference curves. For thin rectangular cross-sections considered here, the 2-D cross-sectional nonlinearity is overwhelming. This can be perceived from the fact that such sections constitute a limiting case between thin-walled open and closed sections, thus inviting the nonlinear phenomena observed in both. The strong elastic couplings of anisotropic composite laminates complicate the model further. However, a powerful mathematical tool called the Variational Asymptotic Method (VAM) not only enables such a dimensional reduction, but also provides asymptotically correct analytical solutions to the nonlinear cross-sectional analysis. Such closed-form solutions are used here in conjunction with numerical techniques for the rest of the problem to predict multi-body dynamic responses, more quickly and accurately than would otherwise be possible. The analysis methodology can be viewed as a three-step procedure: First, the cross-sectional properties of each bar of the mechanism is determined analytically based on an asymptotic procedure, starting from Classical Laminated Shell Theory (CLST) and taking advantage of its thin strip geometry. Second, the dynamic response of the nonlinear, flexible fourbar mechanism is simulated by treating each bar as a 1-D beam, discretized using finite elements, and employing energy-preserving and -decaying time integration schemes for unconditional stability. Finally, local 3-D deformations and stresses in the entire system are recovered, based on the 1-D responses predicted in the previous step. With the model, tools and procedure in place, we shall attempt to identify and investigate a few problems where the cross-sectional nonlinearities are significant. This will be carried out by varying stacking sequences and material properties, and speculating on the dominating diagonal and coupling terms in the closed-form nonlinear beam stiffness matrix. Numerical examples will be presented and results from this analysis will be compared with those available in the literature, for linear cross-sectional analysis and isotropic materials as special cases.

Plane wave analysis of rectangular axial-inlet, axial-outlet and transverse-inlet, transverse-outlet air cleaners

In this work, one-dimensional flow-acoustic analysis of two basic configurations of air cleaners, (i) Rectangular Axial-Inlet, Axial-Outlet (RAIAO) and (ii) Rectangular Transverse-Inlet, Transverse-Outlet (RTITO), has been presented. This 1-D analytical approach has been verified with the help of 3-D FEM based software. Through subtraction of the acoustic performance of the bare plenum (without filter element) from that of the complete air cleaner box, the solitary performance of the filter element has been evaluated. Part of the present analysis illustrates that the analytical formulation remains effective even with offset positioning of the air pipes from the centre of the cross section of the air cleaner. The 1-D analytical tool computes much faster than its 3-D simulation counterpart. The present analysis not only predicts the acoustical impact of mean flow, but it also depicts the scenario with increased resistance of the filter element. Thus, the proposed 1-D analysis would help in the design of acoustically efficient air cleaners for automotive applications. (C) 2011 Institute of Noise Control Engineering.