Theoretical analysis of photoinduced H-atom elimination in thiophenol

The photoinduced hydrogen elimination reaction in thiophenol via the conical intersections of the dissociative (1)pi sigma* excited state with the bound (1)pi pi* excited state and the electronic ground state has been investigated with ab initio electronic-structure calculations and time-dependent quantum wave-packet calculations. A screening of the coupling constants of the symmetry-allowed coupling modes at the (1)pi pi*-(1)pi sigma* and (1)pi sigma*-S-0 conical intersection shows that the SH torsional mode is by far the most important coupling mode at both conical intersections. A model including three intersecting potential-energy surfaces (S-0, (1)pi pi*, (1)pi sigma*) and two nuclear degrees of freedom (SH stretch and SH torsion) has been constructed on the basis of ab initio complete-active-space self-consistent field and multireference second-order perturbation theory calculations. The nonadiabatic quantum wave-packet dynamics initiated by optical excitation of the (1)pi pi* and (1)pi sigma* states has been explored for this three-state two-coordinate model. The photodissociation dynamics is characterized in terms of snapshots of time-dependent wave packets, time-dependent electronic population probabilities, and the branching ratio of the (2)sigma/(2)pi electronic states of the thiophenoxyl radical. The dependence of the timescale of the photodissociation process and the branching ratio on the initial excitation of the SH stretching and SH torsional vibrations has been analyzed. It is shown that the node structure, which is imposed on the nuclear wave packets by the initial vibrational preparation as well as by the transitions through the conical intersections, has a profound effect on the photodissociation dynamics. The effect of additional weak coupling modes of CC twist (nu(16a)) and ring-distortion (nu(16b)) character has been investigated with three-dimensional and four-dimensional time-dependent wave-packet calculations, and has been found to be minor. (C) 2012 American Institute of Physics. http://dx.doi.org/10.1063/1.4709608]

Deformation behaviour of Titanium in torsion

The evolution of microstructure and texture in Hexagonal Close Pack commercially pure titanium has been studied in torsion in a strain rate regime of 0.001 to 1 s(-1). Free end torsion tests carried out on titanium rods indicated higher stress levels at higher strain rate but negligible change in the strain-hardening behaviour. There was a decrease in the intra-granular misorientation while a negligible change in the amount of contraction and extension twins was observed with increase in strain rate. The deformed samples showed a C-1 fibre (c-axis is first rotated 90 degrees in shear direction and then +30 degrees in shear plane direction) at all the strain rates. With the increase in strain rate, there was an increase in the intensity of the C-1 fibre and it became more heterogeneous with a strong {11(2)over-bar6}< 2(8)over-bar)63 > component. In the absence of extensive twinning, pyramidal < c+a > slip system is attributed for the observed deformation texture. The present investigation, therefore, substantiates the theoretical prediction of increase in strength of texture with strain rate in torsion.

Coupled polynomial field approach for elimination of flexure and torsion locking phenomena in the Timoshenko and Euler-Bernoulli curved beam elements

The curvature related locking phenomena in the out-of-plane deformation of Timoshenko and Euler-Bernoulli curved beam elements are demonstrated and a novel approach is proposed to circumvent them. Both flexure and Torsion locking phenomena are noticed in Timoshenko beam and torsion locking phenomenon alone in Euler-Bernoulli beam. Two locking-free curved beam finite element models are developed using coupled polynomial displacement field interpolations to eliminate these locking effects. The coupled polynomial interpolation fields are derived independently for Timoshenko and Euler-Bernoulli beam elements using the governing equations. The presented of penalty terms in the couple displacement fields incorporates the flexure-torsion coupling and flexure-shear coupling effects in an approximate manner and produce no spurious constraints in the extreme geometric limits of flexure, torsion and shear stiffness. the proposed couple polynomial finite element models, as special cases, reduce to the conventional Timoshenko beam element and Euler-Bernoulli beam element, respectively. These models are shown to perform consistently over a wide range of flexure-to-shear (EI/GA) and flexure-to-torsion (EI/GJ) stiffness ratios and are inherently devoid of flexure, torsion and shear locking phenomena. The efficacy, accuracy and reliability of the proposed models to straight and curved beam applications are demonstrated through numerical examples. (C) 2012 Elsevier B.V. All rights reserved.

Radial Deformation of Cylinders Due to Torsion

Classical literature on solid mechanics claims existence of radial deformation due to torsion but there is hardly any literature on analytic solutions capturing this phenomenon. This paper tries to solve this problem in an asymptotic sense using the variational asymptotic method (VAM). The method makes no ad hoc assumptions and hence asymptotic correctness is assured. The VAM splits the 3D elasticity problem into two parts: A 1D problem along the length of the cylinder which gives the twist and a 2D cross-sectional problem which gives the radial deformation. This enables closed form solutions, even for some complex problems. Starting with a hollow cylinder, made up of orthotropic but transversely isotropic material, the 3D problem has been formulated and solved analytically despite the presence of geometric nonlinearity. The general results have been specialized for particularly useful cases, such as solid cylinders and/or cylinders with isotropic material. DOI: 10.1115/1.4006803]

Nonlinear dynamic analysis of dragonfly inspired piezoelectrically driven flapping and pitching wing

The nonlinear equations for coupled elastic flapping-twisting motion of a dragonfly in- spired smart flapping wing are used for a flapping wing actuated from the root by a PZT unimorph in the piezofan configuration. Excitation by the piezoelectric harmonic force generates only the flap bending motion, which in turn, induces the elastic twist motion due to interaction between flexural and torsional vibrations modes. An unsteady aerodynamic model is used to obtain the aerodynamic forces. Numerical simulations are performed using a wing whose size is the same as the dragonfly Sympetrum Frequens wing. It is found that the value of average lift reaches to its maximum when the smart flapping wing is excited at a frequency closer to the natural frequency in torsion. Moreover, consideration of the elastic twisting of flapping wing leads to an increase in the lift force. It is also found that the flapping wing generates sufficient lift to support its own weight and carry a small pay- load. Therefore, the piezoelectrically actuated smart flapping wing based on the geometry of Sympetrum Frequens wing and undergoing flapping-twisting motions may be considered as a potential candidate for use in MAV applications.

Evolution of microhardness and microstructure in a cast Al–7 % Si alloy during high-pressure torsion

Disks of a cast Al-7 % Si alloy were processed through high-pressure torsion (HPT) for 1/4, 1/2, 1, 5, and 10 revolutions under a pressure of 6.0 GPa and at temperatures of 298 and 445 K. The hardness of the samples after processing was significantly higher than in the cast sample, and the hardness profiles across the samples became more uniform with increasing numbers of turns. Processing at higher temperature gave lower hardness values. Experiments were conducted to examine the effects of HPT processing on various microstructural aspects of the cast Al-7 % Si alloy such as the grain size, the Taylor factor, and the fraction of high-angle grain boundaries. The results demonstrate that there is a correlation between trends in the microhardness values and the observed microstructures.

Evolution of texture and microstructure during hot torsion of a magnesium alloy

A systematic study of the evolution of the microstructure and crystallographic texture during free end torsion of a single phase magnesium alloy Mg-3Al-0.3Mn (AM30) was carried out. The torsion tests were done at a temperature of 250 degrees C to different strain levels in order to examine the progressive evolution of the microstructure and texture. A detailed microstructural analysis was performed using the electron back-scattered diffraction technique. The observed microstructural features indicated the occurrence of continuous dynamic recovery and recrystallization, starting with the formation of subgrains and ending with recrystallized grains with high angle boundaries. Texture and microstructure evolution were analysed by decoupling the effects of imposed shear and of dynamic recrystallization. Microstructure was partitioned to separate the deformed grains from the recovered/recrystallized grains. The texture of the deformed part could be reproduced by viscoplastic self-consistent polycrystal simulations. Recovered/recrystallized grains were formed as a result of rotation of these grains so as to reach a low plastic energy state. (C) 2013 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

A finite element method for the Saint-Venant torsion and bending problems for prismatic beams

In this work, we present a finite element formulation for the Saint-Venant torsion and bending problems for prismatic beams. The torsion problem formulation is based on the warping function, and can handle multiply-connected regions (including thin-walled structures), compound and anisotropic bars. Similarly, the bending formulation, which is based on linearized elasticity theory, can handle multiply-connected domains including thin-walled sections. The torsional rigidity and shear centers can be found as special cases of these formulations. Numerical results are presented to show the good coarse-mesh accuracy of both the formulations for both the displacement and stress fields. The stiffness matrices and load vectors (which are similar to those for a variable body force in a conventional structural mechanics problem) in both formulations involve only domain integrals, which makes them simple to implement and computationally efficient. (C) 2014 Elsevier Ltd. All rights reserved.

DEFINING alpha-HELIX GEOMETRY BY C-alpha ATOM TRACE vs (phi-psi) TORSION ANGLES: A COMPARATIVE ANALYSIS

A regular secondary structure is described by a well defined set of values for the backbone dihedral angles (phi,psi and omega) in a polypeptide chain. However in real protein structures small local variations give rise to distortions from the ideal structures, which can lead to considerable variation in higher order organization. Protein structure analysis and accurate assignment of various structural elements, especially their terminii, are important first step in protein structure prediction and design. Various algorithms are available for assigning secondary structure elements in proteins but some lacunae still exist. In this study, results of a recently developed in-house program ASSP have been compared with those from STRIDE, in identification of alpha-helical regions in both globular and membrane proteins. It is found that, while a combination of hydrogen bond patterns and backbone torsional angles (phi-psi) are generally used to define secondary structure elements, the geometry of the C-alpha atom trace by itself is sufficient to define the parameters of helical structures in proteins. It is also possible to differentiate the various helical structures by their C-alpha trace and identify the deviations occurring both at mid-positions as well as at the terminii of alpha-helices, which often lead to occurrence of 3(10) and pi-helical fragments in both globular and membrane proteins.

Effect of High-Pressure Torsion on Texture, Microstructure, and Raman Spectroscopy: Case Study of Fe- and Te-Substituted CoSb3

Fe0.05Co0.95Sb2.875Te0.125, a double-element-substituted skutterudite, was prepared by induction melting, annealing, and hot pressing (HP). The hot-pressed sample was subjected to high-pressure torsion (HPT) with 4 GPa pressure at 673 K. X-ray diffraction was performed before and after HPT processing of the sample; the skutterudite phase was observed as a main phase, but an additional impurity phase (CoSb2) was observed in the HPT-processed sample. Surface morphology was determined by high-resolution scanning electron microscopy. In the HP sample, coarse grains with sizes in the range of approximately 100 nm to 300 nm were obtained. They changed to fine grains with a reduction in grain size to 75 nm to 125 nm after HPT due to severe plastic deformation. Crystallographic texture, as measured by x-ray diffraction, indicated strengthening of (112), (102) poles and weakening of the (123) pole of the HPT-processed sample. Raman-active vibrational modes showed a peak position shift towards the lower energy side, indicating softening of the modes after HPT. The distortion of the rectangular Sb-Sb rings leads to broadening of Sb-Sb vibrational modes due to local strain fluctuation. In the HPT process, a significant effect on the shorter Sb-Sb bond was observed as compared with the longer Sb-Sb bond.

Estimates of site response based on spectral ratio between horizontal and vertical components of ambient vibrations in the source zone of 2001 Bhuj earthquake

We investigated the site response characteristics of Kachchh rift basin over the meizoseismal area of the 2001, Mw 7.6, Bhuj (NW India) earthquake using the spectral ratio of the horizontal and vertical components of ambient vibrations. Using the available knowledge on the regional geology of Kachchh and well documented ground responses from the earthquake, we evaluated the H/V curves pattern across sediment filled valleys and uplifted areas generally characterized by weathered sandstones. Although our HIV curves showed a largely fuzzy nature, we found that the hierarchical clustering method was useful for comparing large numbers of response curves and identifying the areas with similar responses. Broad and plateau shaped peaks of a cluster of curves within the valley region suggests the possibility of basin effects within valley. Fundamental resonance frequencies (f(0)) are found in the narrow range of 0.1-2.3 Hz and their spatial distribution demarcated the uplifted regions from the valleys. In contrary, low HIV peak amplitudes (A(0) = 2-4) were observed on the uplifted areas and varying values (2-9) were found within valleys. Compared to the amplification factors, the liquefaction indices (kg) were able to effectively indicate the areas which experienced severe liquefaction. The amplification ranges obtained in the current study were found to be comparable to those obtained from earthquake data for a limited number of seismic stations located on uplifted areas; however the values on the valley region may not reflect their true amplification potential due to basin effects. Our study highlights the practical usefulness as well as limitations of the HIV method to study complex geological settings as Kachchh. (C) 2014 Elsevier Ltd. All rights reserved.

Experimental Study on Vortex-Induced Vibrations of a Pipeline Near a Plane Boundary in Steady Flow

对单向水流作用下近壁管道横向涡激振动进行了实验模拟,重点探讨了管道与壁面间隙比(e/D)对管道涡激振动幅值和涡激振动频率响应特性的影响规律.实验结果表明,管道与壁面间隙宽度对管道涡激振动特性有较明显影响.在较大间隙比(e/D＞0.66)下,管道振幅随着Vr数的增大先快速增长到最大值,然后平缓下降;在振动初期(即Vr数较小时),管道振动频率变化基本符合Strouhal规律;在振动中后期(即Vr数较大时),管道振动频率变化不符合Strouhal规律,而在管道固有频率附近缓慢增长.在较小间隙比(e/D＜0.30)下,管道振幅随Vr数的增大先平缓上升到最大值,随后较快速下降;在振动初期,管道振动频率变化不遵循Strouhal规律;在整个振动范围内,与较大间隙比情况相比,随着Vr数增加,管道振动频率增长幅度明显较大.

Experimental Study on Vortex-Induced Vibrations of Submarine Pipeline Near Seabed Boundary in Ocean Currents

Unlike most previous studies on vortex- induced vibrations of a cylinder far from a boundary, this paper focuses On the influences of close proximity of a submarine pipeline to a rigid seabed boundary upon the dynamic responses of the pipeline in ocean currents. The effects of gap-to-diameter ratio and those of the stability parameter on the amplitude and frequency responses of a pipeline are investigated experimentally with a novel hydro-elastic facility. A comparison is made between the present experimental results Of the amplitude and frequency responses for the pipes with seabed boundary effects and those for wall-free cylinders given by Govardhan and Williamson (2000) and Anand ( 1985). The comparison shows that the close proximity of a pipeline to seabed has much influence on the vortex- induced vibrations of the pipeline. Both the width of the lock-in ranges in terms of V, and the dimensionless amplitude ratio A(max)/D become larger with the decrease of the gap-to-diameter ratio e/D. Moreover, the vibration of the pipeline becomes easier to occur and its amplitude response becomes more intensive with the decrease of the stability parameter, while the pipeline frequency responses are affected slightly by the stability parameter.